III.F.1.a.

Calculations completed by molecule.

Click on an entry for a table of calculations done for a given molecule.

molecule	name	charge	state	conformation	calulations
H^-	Hydrogen atom anion	-1	²S	1	625
H	Hydrogen atom	0	¹S	1	857
H⁺	Hydrogen atom cation	1		1	425
D^-	Deuterium atom anion	-1	²S	1	27
D	Deuterium atom	0	¹S	1	281
D⁺	Deuterium atom cation	1		1	27
H₂^-	hydrogen diatomic anion	-1	²Σ_u⁺	1	637
H₂	Hydrogen diatomic	0	¹Σ_g	1	965
H₂⁺	Hydrogen cation	1	²Σ_g⁺	1	559
D₂	Deuterium diatomic	0	¹Σ_g	1	347
HD	Deuterium hydride	0	¹Σ_g	1	322
H₃⁺	hydrogen trimer cation	1	¹A₁^'	1	257
He^-	Helium atom anion	-1	²S	1	253
He	Helium atom	0	¹S	1	926
He⁺	Helium atom cation	1	²S	1	659
HeH	Helium hydride	0	²Σ	1	63
HeH⁺	Helium hydride cation	1	¹Σ	1	615
He₂⁺	helium diatomic cation	1	²Σ_u	1	614
Li^-	Lithium atom anion	-1	¹S	1	593
Li	Lithium atom	0	²S	1	896
Li⁺	Lithium atom cation	1	¹S	1	522
LiH^-	lithium hydride anion	-1	²Σ	1	321
LiH	Lithium Hydride	0	¹Σ	1	916
LiH⁺	lithium hydride cation	1	²Σ	1	577
Be^-	Beryllium atom anion	-1	²P	1	273
Be	Beryllium atom	0	¹S	1	870
Be⁺	Beryllium atom cation	1	²S	1	805
BeH^-	berylium monohydride anion	-1	¹Σ	1	300
BeH	beryllium monohydride	0	²Σ	1	622
BeH⁺	beryllium monohydride cation	1	¹Σ	1	314
BeH₂	beryllium dihydride	0	¹Σ_g	1	465
BeH₂⁺	Beryllium dihydride cation	1	²Σ	1	444
BeH₂⁺	Beryllium dihydride cation	1	²Σ_u	2	429
B^-	Boron atom anion	-1	³P	1	274
B^-	Boron atom anion	-1	¹D	1	31
B	Boron atom	0	²P	1	963
B	Boron atom	0	⁴P	1	807
B⁺	Boron atom cation	1	¹S	1	818
BH^-	boron monohydride anion	-1	²Π	1	302
BH^-	boron monohydride anion	-1	⁴Σ	1	434
BH	Boron monohydride	0	¹Σ	1	601
BH	Boron monohydride	0	³Π	1	513
BH⁺	boron monohydride cation	1	²Σ	1	307
BH₂^-	boron dihydride anion	-1	³B₁	1	431
BH₂^-	boron dihydride anion	-1	¹A₁	1	392
BH₂	boron dihydride	0	²A₁	1	365
BH₂⁺	Boron dihydride cation	1	¹Σ_g	1	383
BH₃^-	boron trihydride anion	-1	²A₂^"	1	272
BH₃^-	boron trihydride anion	-1	²A₁	2	44
BH₃	boron trihydride	0	¹A₁^'	1	506
BH₃	boron trihydride	0		3	2
BH₃⁺	boron trihydride cation	1	²E^'	1	300
BH₃⁺	boron trihydride cation	1	²B₂	2	655
BH₃⁺	boron trihydride cation	1		3	608
BH₄^-	borohydride anion	-1	¹A₁	1	640
BH₄	borohydride	0	²B₂	1	524
BH₄	borohydride	0	²B₂	2	21
C^-	Carbon atom anion	-1	⁴S	1	283
C^-	Carbon atom anion	-1	²D	1	486
C	Carbon atom	0	³P₀	1	1180
C	Carbon atom	0	³P₁	1	748
C⁺	Carbon atom cation	1	²P	1	803
CH^-	methylidyne anion	-1	³Σ	1	301
CH	Methylidyne	0	²Π_1/2	1	723
CH	Methylidyne	0	²Π_3/2	1	1
CH	Methylidyne	0	⁴Σ^-	1	271
CH	Methylidyne	0	²Δ	1	1
CH⁺	Methylidyne cation	1	¹Σ	1	300
CH₂^-	methylene anion	-1	²B₁	1	709
CH₂	Methylene	0	³B₁	1	618
CH₂	Methylene	0	³Σ_G	2	497
CH₂	Methylene	0	¹A₁	1	489
CH₂⁺	methylene cation	1	²A₁	1	549
CH₂⁺	methylene cation	1	²Π	2	505
CH₃^-	methyl anion	-1	¹A₁	1	611
CH₃	Methyl radical	0	²A₁	1	740
CH₃⁺	methyl cation	1	¹A₁^'	1	543
CH₄^-	Methane anion	-1	²A₁	1	480
CH₄^-	Methane anion	-1	²A₁	2	356
CH₄	Methane	0	¹A₁	1	1067
CH₄⁺	Methane cation	1	²B₁	1	310
CH₄⁺	Methane cation	1	²T₂	2	251
CH₄⁺	Methane cation	1	²B₂	3	261
CD₄	methane-d4	0	¹A₁	1	376
CH₃D	methane-d	0	¹A₁	1	376
CH₂D₂	methane-d2	0	¹A₁	1	376
CHD₃	methane-d3	0	¹A₁	1	376
N^-	Nitrogen atom anion	-1	³S	1	314
N	Nitrogen atom	0	⁴S	1	1048
N	Nitrogen atom	0	²D	1	544
N⁺	Nitrogen atom cation	1	³P	1	822
NH^-	Imidogen anion	-1	²Π	1	305
NH	Imidogen	0	³Σ^-	1	370
NH	Imidogen	0	¹Δ⁺	1	15
NH	Imidogen	0	¹Σ⁺	1	280
NH⁺	imidogen cation	1	²Π	1	316
NH₂^-	amino anion	-1	¹A₁	1	311
NH₂	Amino radical	0	²B₁	1	790
NH₂⁺	Amino cation	1	³B₁	1	619
NH₂⁺	Amino cation	1	¹A₁	1	589
ND₂	Amidogen-d2	0	²B₁	1	372
NH₃^-	Ammonia anion	-1	²A₁	1	516
NH₃	Ammonia	0	¹A₁	1	1096
NH₃⁺	ammonia cation	1	²A₂^"	1	517
ND₃	Ammonia-d3	0	¹A₁	1	347
NH₄⁺	ammonium cation	1	¹A₁	1	532
O^-	Oxygen atom anion	-1	²P	1	314
O	Oxygen atom	0	³S	1	1162
O⁺	Oxygen atom cation	1	⁴S	1	825
OH^-	hydroxide anion	-1	¹Σ	1	624
OH	Hydroxyl radical	0	²Π	1	1161
OH⁺	hydoxyl cation	1	³Σ	1	737
OH⁺	hydoxyl cation	1	³Π	1	47
OH⁺	hydoxyl cation	1	¹Σ	1	291
DO	Hydroxyl-d	0	²Π	1	368
H₂O^-	water anion	-1	²A₁	1	706
H₂O^-	water anion	-1	²A^'	2	664
H₂O	Water	0	¹A₁	1	1211
H₂O⁺	water cation	1	²B₁	1	648
D₂O	Deuterium oxide	0	¹A₁	1	374
HDO	Water-d1	0	¹A₁	1	680
H₃O⁺	hydronium cation	1	¹A₁	1	542
F^-	Fluorine atom anion	-1	¹S	1	660
F	Fluorine atom	0	²P	1	1160
F⁺	Fluorine atom cation	1	³S	1	933
F⁺	Fluorine atom cation	1	¹D	1	536
HF^-	hydrogen fluoride anion	-1	²Σ	1	657
HF	Hydrogen fluoride	0	¹Σ	1	1075
HF⁺	hydrogen fluoride cation	1	²Π	1	675
DF	Hydrofluoric acid-d	0	¹Σ	1	393
H₂F⁺	dihydrogen fluoride cation	1	¹A₁	1	248
Ne^-	Neon atom anion	-1	²S	1	296
Ne	Neon atom	0	¹S	1	884
Ne⁺	Neon atom cation	1	²P	1	775
NeH	neon hydrogen	0	²Σ	1	445
NeH⁺	neon hydrogen cation	1	¹Σ	1	294
Na^-	Sodium atom anion	-1	¹S	1	308
Na	Sodium atom	0	²S	1	862
Na⁺	Sodium atom cation	1	¹S	1	479
NaH^-	sodium hydride anion	-1	²Σ	1	275
NaH	sodium hydride	0	¹Σ	1	486
NaH⁺	sodium hydride cation	1	²Σ	1	496
Mg^-	Magnesium atom anion	-1	²P	1	313
Mg	Magnesium atom	0	¹S	1	868
Mg⁺	Magnesium atom cation	1	²S	1	801
MgH^-	magnesium monohydride anion	-1	¹Σ	1	291
MgH	magnesium monohydride	0	²Σ	1	752
MgH⁺	magnesium monohydride cation	1	¹Σ	1	297
MgH₂	magnesium dihydride	0	¹Σ_g	1	587
Al^-	Aluminum atom anion	-1	³P	1	714
Al^-	Aluminum atom anion	-1	¹D	1	60
Al	Aluminum atom	0	²P	1	1019
Al⁺	Aluminum atom cation	1	¹S	1	1000
AlH^-	aluminum monohydride anion	-1	²Π	1	292
AlH	aluminum monohydride	0	¹Σ	1	354
AlH⁺	aluminum monohydride cation	1	²Σ	1	303
AlH₂^-	aluminum dihydride anion	-1	¹A₁	1	308
AlH₂	aluminum dihydride	0	²A₁	1	334
AlH₂⁺	aluminum dihydride cation	1	¹Σ_g	1	316
AlH₃^-	aluminum trihydride anion	-1	²A₂^"	1	307
AlH₃^-	aluminum trihydride anion	-1		2	673
AlH₃	aluminum trihydride	0	¹A₁^'	1	590
AlH₃⁺	aluminum trihydride cation	1	²E	1	312
AlH₃⁺	aluminum trihydride cation	1	²A₁	2	284
AlH₄^-	Aluminum tetrahydride anion	-1	¹A₁	1	242
Si^-	Silicon atom anion	-1	⁴S	1	715
Si	Silicon atom	0	³P	1	1016
Si	Silicon atom	0	¹S	1	797
Si⁺	Silicon atom cation	1	²P	1	788
SiH^-	silicon monohydride anion	-1	³Σ	1	433
SiH	Silylidyne	0	²Π	1	820
SiH⁺	silicon monohydride cation	1	¹Σ	1	523
SiH₂^-	silicon dihydride anion	-1	²B₁	1	306
SiH₂	silicon dihydride	0	¹A₁	1	543
SiH₂	silicon dihydride	0	³B₁	1	533
SiH₂⁺	silicon dihydride cation	1	²A₁	1	318
SiH₃^-	Silyl anion	-1	¹A₁	1	309
SiH₃	Silyl radical	0	²A₁	1	871
SiH₃⁺	Silyl cation	1	¹A₁^'	1	692
SiH₄	Silane	0	¹A₁	1	842
SiH₄⁺	Silane cation	1	²B₁	1	314
P^-	Phosphorus atom anion	-1	³P	1	313
P	Phosphorus atom	0	⁴S	1	1129
P⁺	Phosphorus atom cation	1	³P	1	312
PH^-	phosphorus monohydride anion	-1	²Π	1	285
PH	phosphorus monohydride	0	³Σ^-	1	768
PH	phosphorus monohydride	0	¹Δ	1	288
PH	phosphorus monohydride	0	¹Σ⁺	1	63
PH⁺	phosphorus monohydride cation	1	²Π	1	297
PH₂^-	Phosphino anion	-1	¹A₁	1	312
PH₂	Phosphino radical	0	²B₁	1	343
PH₂⁺	Phosphino cation	1	¹A₁	1	321
PH₃	Phosphine	0	¹A₁	1	811
PH₃⁺	Phosphine cation	1	²A₁	1	720
S^-	Sulfur atom anion	-1	²P	1	615
S	Sulfur atom	0	³P	1	1196
S⁺	Sulfur atom cation	1	⁴S	1	542
DS	Mercapto-d	0	²Π	1	367
HS^-	mercapto anion	-1	¹Σ	1	638
HS	Mercapto radical	0	²Π	1	776
HS⁺	sulfur monohydride cation	1	³Σ	1	653
HS⁺	sulfur monohydride cation	1	¹Π	1	44
H₂S^-	Hydrogen sulfide anion	-1	²B₂	1	239
H₂S^-	Hydrogen sulfide anion	-1	²A^'	2	442
H₂S	Hydrogen sulfide	0	¹A₁	1	978
H₂S⁺	Hydrogen sulfide cation	1	²B₁	1	837
D₂S	Hydrogen sulfide-d2	0	¹A₁	1	336
H₃S⁺	Sulfonium cation	1	¹A₁	1	815
Cl^-	Chlorine atom anion	-1	¹S	1	658
Cl^-	Chlorine atom anion	-1		1	26
Cl	Chlorine atom	0	²P	1	1190
Cl⁺	Chlorine atom cation	1	³P	1	933
Cl⁺	Chlorine atom cation	1	¹D	1	538
HCl^-	hydrogen chloride anion	-1	²Σ	1	646
HCl	Hydrogen chloride	0	¹Σ	1	1221
HCl⁺	hydrogen chloride cation	1	²Π	1	827
DCl	Hydrochloric acid-d	0	¹Σ	1	324
H₂Cl⁺	dihydrogen monochloride cation	1	¹A₁	1	785
Ar^-	Argon atom anion	-1	²S	1	296
Ar	Argon atom	0	¹S	1	805
Ar⁺	Argon atom cation	1	²P	1	306
ArH⁺	Argon hydride cation	1	¹Σ	1	729
H₂Ar	H2 Ar dimer	0	¹Σ	1	478
K^-	Potassium atom anion	-1	¹S	1	202
K	Potassium atom	0	²S	1	486
K⁺	Potassium atom cation	1	¹S	1	196
KH	Potassium hydride	0	¹Σ	1	430
KH⁺	Potassium hydrogen cation	1	²Σ	1	269
Ca^-	Calcium atom anion	-1	²D	1	206
Ca	Calcium atom	0	¹S	1	297
Ca⁺	Calcium atom cation	1	²S	1	210
CaH	Calcium monohydride	0	²Σ	1	393
CaH⁺	Calcium monohydride cation	1	²Σ	1	317
CaH₂	Calcium Hydride	0	¹Σ_g	1	205
CaH₂	Calcium Hydride	0	¹A₁	2	55
Sc	Scandium atom	0	²D	1	460
Sc	Scandium atom	0	⁴F	1	26
Sc⁺	Scandium cation	1	³D	1	450
ScH	Scandium monohydride	0	¹Σ	1	441
ScH⁺	Scandium monohydride cation	1	²Σ	1	470
ScH₃	Scandium trihydride	0	¹A₁^'	1	442
ScH₃	Scandium trihydride	0	¹A₁	2	449
Ti^-	Titanium atom anion	-1	⁴F	1	27
Ti	Titanium atom	0	³F	1	253
Ti⁺	Titanium atom cation	1	²D	1	27
TiH	Titanium monohydride	0	⁴Φ	1	460
V	Vanadium atom	0	⁴F	1	464
V⁺	Vanadium atom cation	1	⁵D	1	565
Cr	Chromium atom	0	⁷S	1	1
CrH	Chromium hydride	0	⁶Σ	1	453
CrH⁺	Chromium hydride cation	1	⁵Σ	1	516
Mn	Manganese atom	0	⁶S	1	1
Fe	Iron atom	0	⁵D	1	40
Co	Cobalt atom	0	⁴F	1	1
Ni	Nickel atom	0	³F	1	4
Cu^-	Copper atom anion	-1	¹S	1	206
Cu	Copper atom	0	²S	1	300
Cu⁺	Copper atom cation	1	¹S	1	209
CuH	Copper monohydride	0	¹Σ	1	266
Zn^-	Zinc atom anion	-1	²P	1	37
Zn	Zinc atom	0	¹S	1	297
Zn⁺	Zinc atom cation	1	²S	1	37
ZnH	Zinc monohydride	0	²Σ	1	234
ZnH₂	Zinc hydride	0	¹Σ_g	1	179
ZnH₂	Zinc hydride	0	¹A₁	2	49
Ga^-	Gallium atom anion	-1	³P	1	674
Ga	Gallium atom	0	²P	1	670
Ga⁺	Gallium atom cation	1	¹S	1	673
GaH	Gallium monohydride	0	¹Σ	1	635
GaH⁺	Gallium monohydride cation	1	²Σ	1	714
GaH₃	Gallium trihydride	0	¹A₁^'	1	372
Ge^-	Germanium anion	-1	⁴S	1	673
Ge	Germanium atom	0	³P	1	656
Ge⁺	Germanium cation	1	²P	1	658
GeH	germylidene	0	²Π	1	703
GeH⁺	Germaniun monohyrdide cation	1	¹Σ	1	495
GeH₂^-	germylene anion	-1	²B₁	1	423
GeH₂	germylene	0	¹A₁	1	601
GeH₃	Germyl radical	0	²A₁	1	661
GeH₃⁺	germyl cation	1	¹A₁^'	1	688
GeH₄	Germane	0	¹A₁	1	611
As^-	Arsenic anion	-1	³P	1	693
As	Arsenic atomic	0	⁴S	1	695
As⁺	Arsenic cation	1	³P	1	664
AsH	Arsenic monohydride	0	³Σ	1	670
AsH	Arsenic monohydride	0	¹Σ	1	365
AsH⁺	Arsenic monohydride cation	1	²Π	1	395
AsH₂	Arsenic dihydride	0	²A₁	1	327
AsH₂⁺	Arsenic dihydride cation	1	¹A₁	1	373
AsH₃	Arsine	0	¹A₁	1	634
AsH₃⁺	Arsine cation	1	²A₁	1	669
Se^-	Selenium atom anion	-1	²P	1	719
Se	Selenium atom	0	³P	1	770
Se⁺	Selenium atom cation	1	⁴S	1	720
HSe^-	selenium monohydride anion	-1	¹Σ	1	681
HSe	Selenium monohydride	0	²Π	1	738
HSe⁺	selenium monohydride cation	1	³Σ	1	733
HSe⁺	selenium monohydride cation	1	¹Σ	1	260
H₂Se	Hydrogen selenide	0	¹A₁	1	747
H₂Se⁺	Hydrogen selenide cation	1	²B₁	1	735
H₃Se⁺	Hydrogen Selenide, protonated	1	¹A₁	1	679
Br^-	Bromine atom anion	-1	¹S	1	718
Br	Bromine atom	0	²P	1	769
Br⁺	Bromine atom cation	1	³P	1	717
HBr^-	hydrogen bromide anion	-1	²Σ	1	719
HBr	hydrogen bromide	0	¹Σ	1	736
HBr⁺	hydrogen bromide cation	1	²Π	1	733
H₂Br⁺	protonated hydrogen bromide	1	²A₁	1	682
Kr	Krypton atom	0	¹S	1	596
Kr⁺	Krypton cation	1	²P	1	612
KrH⁺	Protonated Krypton	1	¹Σ	1	572
I^-	Iodine atom anion	-1	¹S	1	148
I	Iodine atom	0	²P	1	219
I⁺	Iodine atom cation	1	³P	1	149
HI	Hydrogen iodide	0	¹Σ	1	160
Xe	Xenon atom	0	¹S	1	162
XeH⁺	Xenon, protonated	1	¹Σ	1	158
Li₂^-	lithium diatomic anion	-1	²Σ_u	1	301
Li₂	Lithium diatomic	0	¹Σ_g	1	508
Li₂	Lithium diatomic	0	³Σ_u	1	59
Li₂⁺	lithium diatomic cation	1	²Σ_g	1	490
LiBe	Lithium Beryllium	0	²Σ	1	378
Be₂^-	Beryllium diatomic anion	-1	²Π_u	1	340
Be₂	Beryllium diatomic	0	¹Σ_g	1	443
Be₂	Beryllium diatomic	0	³Π_g	1	482
Be₂⁺	Beryllium diatomic cation	1	²Σ_u	1	318
LiB	Lithium boride	0	³Π	1	541
BeB	Beryllium monoboride	0	²Π	1	484
B₂^-	Boron diatomic anion	-1	⁴Σ_g	1	289
B₂	Boron diatomic	0	³Σ_g	1	555
B₂	Boron diatomic	0	¹Σ_g	1	473
B₂	Boron diatomic	0	⁵Σ_u	1	512
B₂⁺	Boron diatomic cation	1	²Π	1	536
HBBH	Diborane(2)	0	³Σ_G	1	685
LiBH₄	Lithium borohydride	0	¹A₁	1	371
B₂H₄	Diborane(4) D2d	0	¹A₁	1	699
HBHHBH	Diborane(4) C2V	0	¹A₁	1	545
B₂H₆	Diborane	0	¹A_g	1	723
LiC	Lithium Carbide	0	⁴Σ	1	430
BeC	Beryllium Carbide	0	³Σ^-	1	482
BC^-	boron monocarbide anion	-1	³Π_u	1	330
BC^-	boron monocarbide anion	-1	¹Σ_g⁺	1	297
BC	boron monocarbide	0	⁴Σ^-	1	437
BC	boron monocarbide	0	²Π	1	266
BC⁺	boron monocarbide cation	1	³Σ	1	291
BC⁺	boron monocarbide cation	1	¹Σ	1	304
C₂^-	carbon diatomic anion	-1	²Σ_g	1	309
C₂	Carbon diatomic	0	¹Σ_g⁺	1	563
C₂	Carbon diatomic	0	³Π_u	1	339
C₂	Carbon diatomic	0	³Σ_g^-	1	196
C₂	Carbon diatomic	0	¹Π_u	1	24
C₂⁺	carbon diatomic cation	1	⁴Σ_g	1	507
C₂⁺	carbon diatomic cation	1	²Π	1	270
C₂H^-	Ethynyl anion	-1	¹Σ	1	673
C₂H	Ethynyl radical	0	²Σ	1	630
C₂H⁺	Ethynyl cation	1	³Π	1	299
C₂H⁺	Ethynyl cation	1	¹A^'	2	33
C₂H⁺	Ethynyl cation	1	¹Σ	1	289
C₂H₂	Acetylene	0	¹Σ_g	1	989
C₂H₂⁺	acetylene cation	1	²Π_u	1	723
CCH₂	vinylidene	0	¹A₁	1	297
CCH₂	vinylidene	0	³B₂	1	447
CH₃Li	methyl lithium	0	¹A₁	1	689
CH₂BH	methyleneborane	0	¹A₁	1	494
C₂H₃^-	vinyl anion	-1	¹A^'	1	489
C₂H₃	vinyl	0	²A^'	1	708
C₂H₃⁺	vinyl cation	1	¹A₁	1	705
C₂H₃⁺	vinyl cation	1	¹A₁	2	641
C₂H₄^-	Ethylene anion	-1	²B_2g	1	308
C₂H₄^-	Ethylene anion	-1	²A_g	2	463
C₂H₄	Ethylene	0	¹A_g	1	1071
C₂H₄⁺	Ethylene cation	1	²B_3u	1	347
C₂H₄⁺	Ethylene cation	1	²B₃	2	563
CH₃CH	methylmethylene	0	³A^"	1	327
CH₃BH₂	methylborane	0	¹A^'	1	493
C₂H₅^-	Ethyl anion	-1	¹A^'	1	383
C₂H₅	Ethyl radical	0	²A^'	1	696
C₂H₅⁺	Ethyl cation	1	¹A₁	1	262
C₂H₅⁺	Ethyl cation	1	¹A^'	2	79
C₂H₆	Ethane	0	¹A_1g	1	1053
C₂H₆	Ethane	0	¹A₁^'	2	372
C₂H₆⁺	ethane cation	1	²B_g	1	400
C₂H₆⁺	ethane cation	1	²A_g	2	351
C₂H₆⁺	ethane cation	1	²A_1g	3	330
C₂H₇⁺	Ethane, protonated	1	¹A	1	340
C₂H₇⁺	Ethane, protonated	1	¹A_1g	2	62
LiN	Lithium Nitride	0	³Σ	1	658
LiN	Lithium Nitride	0	¹Σ	1	274
LiN⁺	Lithium Nitride cation	1	⁴Σ	1	340
LiN⁺	Lithium Nitride cation	1	²Π	1	48
BeN^-	Beryllium mononitride anion	-1	¹Σ	1	330
BeN	Beryllium mononitride	0	⁴Σ	1	435
BeN	Beryllium mononitride	0	²Π	1	429
BeN⁺	Beryllium mononitride cation	1	³Σ	1	462
BeN⁺	Beryllium mononitride cation	1	¹Σ	1	502
BN^-	boron nitride anion	-1	²Σ	1	296
BN	boron nitride	0	³Π	1	562
BN	boron nitride	0	¹Σ	1	480
BN⁺	boron nitride cation	1	²Π	1	298
CN^-	cyanide anion	-1	¹Σ	1	519
CN	Cyano radical	0	²Σ	1	904
CN⁺	Cyano cation	1	¹Σ	1	313
N₂^-	nitrogen diatomic anion	-1	²Π_g	1	645
N₂	Nitrogen diatomic	0	¹Σ_g	1	1154
N₂⁺	diatomic nitrogen cation	1	²Σ_g	1	503
HNB	hydrogen nitrogen boron	0	²Σ	1	293
HCN^-	Hydrogen cyanide anion	-1	²A^'	1	273
HCN	Hydrogen cyanide	0	¹Σ	1	869
HCN⁺	hydrogen cyanide cation	1	²Π	1	663
HNC	hydrogen isocyanide	0	¹Σ	1	310
NNH	Dinitrogen monohydride	0	²A^'	1	295
NNH⁺	Dinitrogen monohydride cation	1	¹Σ	1	793
HBNH	Boranimine	0	¹Σ	1	569
H₂CN	Dihydrogen cyanide radical	0	²B₂	1	443
H₂CN⁺	hydrocyanonium cation	1	¹A₁	1	309
CNH₂	Aminomethylidyne radical	0	²B₂	1	442
CNH₂⁺	N-protonated hydrogen isocyanide	1	¹A₁	1	292
HCNH	methyleneazane	0	²A^'	1	432
HCNH	methyleneazane	0	²A^'	2	404
HCNH⁺	N-protonated HCN	1	¹Σ	1	283
N₂H₂	(Z)-Diazene	0	¹A₁	1	454
N₂H₂	(E)-diazene	0	¹A_g	1	543
N₂H₂⁺	trans-diazene cation	1	²A_G	1	593
CH₂NH	Methanimine	0	¹A^'	1	720
CH₂NH₂⁺	methyleneamine cation	1	¹A₁	1	521
N₂H₄	Hydrazine	0	¹A	1	606
N₂H₄⁺	hydrazine cation	1	²A_G	1	485
CH₃NH₂	methyl amine	0	¹A^'	1	717
CH₃NH₂⁺	methyl amine cation	1	²A^'	1	472
N₂H₅⁺	protonated hydrazine	1	¹A^'	1	499
BH₃NH₃	borane ammonia	0	¹A₁	1	590
CH₃NH₃	methyl ammonium radical	0	²A₁	1	572
CH₃NH₃⁺	protonated methylamine	1	¹A₁	1	285
NH₃NH₃	Ammonia Dimer	0	¹A_g	1	534
NH₃NH₃	Ammonia Dimer	0	¹A^'	2	360
LiO^-	lithium oxide anion	-1	¹Σ	1	299
LiO^-	lithium oxide anion	-1	³Σ	1	324
LiO	lithium oxide	0	²Σ	1	587
LiO⁺	lithium oxide cation	1	³Σ	1	330
LiO⁺	lithium oxide cation	1	¹Σ	1	291
BeO^-	Beryllium monoxide anion	-1	²Σ	1	336
BeO	beryllium oxide	0	¹Σ	1	449
BeO⁺	Beryllium monoxide cation	1	²Π	1	483
BO^-	boron monoxide anion	-1	¹Σ	1	358
BO	boron monoxide	0	²Σ	1	828
BO⁺	boron monoxide cation	1	¹Σ	1	295
CO^-	carbon monoxide anion	-1	²Π	1	746
CO	Carbon monoxide	0	¹Σ	1	1163
CO	Carbon monoxide	0	³Π	1	353
CO⁺	carbon monoxide cation	1	²Σ	1	852
NO^-	nitric oxide anion	-1	³Σ	1	718
NO^-	nitric oxide anion	-1	¹Δ	1	296
NO	Nitric oxide	0	²Π	1	1247
NO⁺	nitric oxide cation	1	¹Σ	1	627
O₂^-	oxygen diatomic anion	-1	²Π	1	643
O₂	Oxygen diatomic	0	³Σ_g	1	1246
O₂	Oxygen diatomic	0	¹Δ_g	1	374
O₂	Oxygen diatomic	0	¹Σ_g⁺	1	1
O₂	Oxygen diatomic	0	¹Σ_u^-	1	27
O₂⁺	diatomic oxygen cation	1	²Π_g	1	490
LiOH	lithium hydroxide	0	¹Σ	1	642
BeOH	beryllium monohydroxide	0	²A^'	1	673
BeOH	beryllium monohydroxide	0	²Σ	2	470
HBO	Boron hydride oxide	0	¹Σ	1	670
HCO^-	formyl anion	-1	¹A^'	1	632
HCO	Formyl radical	0	²A^'	1	716
HCO⁺	Formyl cation	1	¹Σ	1	678
COH⁺	Carbon Monoxide, protonated	1	¹Σ	1	495
HNO^-	Nitrosyl hydride anion	-1	²A^"	1	318
HNO	Nitrosyl hydride	0	¹A^'	1	766
HNO⁺	Nitrosyl hydride cation	1	²A^'	1	732
NOH	Hydroxyimidogen	0	³A^"	1	524
NOH⁺	O-protonated nitric oxide	1	²A^'	1	524
HO₂^-	Hydroperoxy anion	-1	¹A^'	1	328
HO₂	Hydroperoxy radical	0	²A^"	1	673
HO₂	Hydroperoxy radical	0	²Π	2	30
HO₂⁺	Hydroperoxy cation	1	³A^"	1	554
HO₂⁺	Hydroperoxy cation	1	³Σ	2	39
HO₂⁺	Hydroperoxy cation	1	¹A^'	1	308
H₂CO^-	formaldehyde anion	-1	²A^'	1	645
H₂CO	Formaldehyde	0	¹A₁	1	1134
H₂CO⁺	formaldehyde cation	1	²B₂	1	727
HOCH	hydroxycarbene	0	¹A^'	1	374
HOCH	hydroxycarbene	0	¹A^'	2	374
H₂NO	nitroxide	0	²B₁	1	518
H₂NO	nitroxide	0	²A^'	2	514
H₂O₂	Hydrogen peroxide	0	¹A	1	750
H₂O₂	Hydrogen peroxide	0	¹A_g	2	589
H₂O₂⁺	Hydrogen peroxide cation	1	²B_g	1	370
H₂O₂⁺	Hydrogen peroxide cation	1	²A₁	2	435
CH₃O^-	methoxy anion	-1	¹A₁	1	537
CH₃O	Methoxy radical	0	²A^'	1	317
CH₃O⁺	Methoxy cation	1	³A₁	1	533
CH₂OH	Hydroxymethyl radical	0	²A	1	576
CH₂OH⁺	hydroxymethyl cation	1	¹A^'	1	564
NH₂OH	hydroxylamine	0	¹A^'	1	729
NH₃O	Ammonia Oxide	0	¹A₁	1	375
H₃O₂⁺	hydrogen peroxide, protonated	1	¹A^'	1	289
CH₃OH^-	Methyl alcohol anion	-1	²A^'	1	452
CH₃OH^-	Methyl alcohol anion	-1	²A^'	2	470
CH₃OH	Methyl alcohol	0	¹A^'	1	750
CH₃OH⁺	Methyl alcohol cation	1	²A^"	1	671
CH₃OH⁺	Methyl alcohol cation	1	²A	2	391
H₂OH₂O	water dimer	0	¹A^'	1	616
CH₃OH₂⁺	Methanol, protonated	1	¹A^'	1	342
H₂ONH₃	Water Ammonia Dimer	0	¹A^'	1	204
H₅O₂⁺	Dihydroxonium ion	1	¹A	1	558
LiF^-	lithium fluoride anion	-1	²Σ	1	334
LiF	lithium fluoride	0	¹Σ	1	760
LiF⁺	lithium fluoride cation	1	²Π	1	719
BeF^-	Beryllium monofluoride anion	-1	¹Σ	1	438
BeF	Beryllium monofluoride	0	²Σ	1	310
BeF⁺	Beryllium monofluoride cation	1	¹Σ	1	331
BF^-	Boron monofluoride anion	-1	²Π	1	286
BF	Boron monofluoride	0	¹Σ	1	1123
BF⁺	Boron monofluoride cation	1	²Σ	1	300
CF^-	carbon monofluoride anion	-1	³Σ	1	305
CF^-	carbon monofluoride anion	-1	¹Σ	1	293
CF	Fluoromethylidyne	0	²Π	1	897
CF⁺	carbon monofluoride cation	1	¹Σ	1	298
NF^-	nitrogen monofluorine anion	-1	²Π	1	290
NF	nitrogen fluoride	0	³Σ	1	367
NF	nitrogen fluoride	0	¹Σ	1	293
NF⁺	nitrogen monofluoirde cation	1	²Π	1	299
FO^-	flourine oxide anion	-1	¹Σ	1	287
FO	Oxygen monofluoride	0	²Π	1	618
FO⁺	fluorine monoxide cation	1	³Σ	1	295
F₂^-	flourine diatomic anion	-1	²Σ_u	1	646
F₂	Fluorine diatomic	0	¹Σ_g	1	1175
F₂⁺	flourine diatomic cation	1	²Π_g	1	729
HCF	Fluoromethylene	0	¹A^'	1	741
HCF	Fluoromethylene	0	³A^"	1	694
HOF	Hypofluorous acid	0	¹A^'	1	753
F₂H⁺	Fluorine, protonated	1	¹A^'	1	570
FHF^-	Hydrogen difluoride anion	-1	¹Σ_g	1	342
FHF	Hydrogen difluoride	0	²Π	1	33
CH₂F	fluoromethyl radical	0	²A	1	628
NH₂F	monofluoroamine	0	¹A^'	1	295
H₂F₂	Hydrogen fluoride dimer	0	¹A_g	1	200
CD₃F	methylfluoride-d3	0	¹A₁	1	399
CH₃F	Methyl fluoride	0	¹A₁	1	763
Ne₂	Neon diatomic	0	¹Σ_g	1	290
Ne₂⁺	Neon diatomic cation	1	²Σ_u	1	488
NaLi^-	lithium sodium anion	-1	²Σ	1	289
NaLi	lithium sodium	0	¹Σ	1	671
NaLi⁺	lithium sodium cation	1	²Σ	1	294
NaBe	Sodium Beryllium	0	²Σ	1	376
NaO^-	sodium oxide anion	-1	¹Σ	1	255
NaO	sodium monoxide	0	²Σ	1	580
NaO⁺	sodium oxide cation	1	³Σ	1	270
NaF^-	sodium fluoride anion	-1	²Σ	1	293
NaF	sodium fluoride	0	¹Σ	1	586
NaF⁺	sodium fluoride cation	1	²Σ	1	709
Na₂^-	sodium diatomic anion	-1	²Σ_u	1	694
Na₂	Sodium diatomic	0	¹Σ_g	1	1069
Na₂⁺	sodium diatomic cation	1	²Σ_g	1	560
NaOH	sodium hydroxide	0	¹Σ	1	280
LiMg	Lithium magnesium	0	²Σ	1	370
BeMg	Beryllium Magnesium	0	¹Σ	1	488
MgO^-	magnesium oxide anion	-1	²Σ	1	283
MgO	magnesium oxide	0	¹Σ⁺	1	322
MgO⁺	magnesium oxide cation	1	²Π	1	310
MgF^-	magnesium fluoride anion	-1	¹Σ	1	293
MgF	Magnesium monofluoride	0	²Σ	1	310
MgF⁺	magnesium fluoride cation	1	¹Σ	1	487
NaMg	Sodium Magnesium	0	²Σ	1	384
Mg₂^-	magnesium diatomic anion	-1	²Π_U	1	286
Mg₂	Magnesium diatomic	0	¹Σ_g	1	452
Mg₂⁺	magnesium diatomic cation	1	²Σ_u	1	309
MgOH	magnesium hydroxide	0	²A^'	1	298
BAl	Boron Aluminum	0	³Σ	1	590
AlC	Aluminum carbide	0	⁴Σ	1	558
AlN^-	aluminum mononitride anion	-1	²Σ	1	279
AlN	Aluminum nitride	0	³Π_i	1	423
AlN	Aluminum nitride	0	¹Σ	1	270
AlN⁺	aluminum mononitride cation	1	²Π	1	279
AlO^-	Aluminum monoxide anion	-1	¹Σ	1	279
AlO	Aluminum monoxide	0	²Σ	1	320
AlO⁺	aluminum monoxide cation	1	¹Σ	1	290
AlF^-	Aluminum monofluoride anion	-1	²Π	1	286
AlF	Aluminum monofluoride	0	¹Σ⁺	1	710
AlF⁺	Aluminum monofluoride cation	1	²Σ	1	298
NaAl	Sodium aluminum	0	¹Σ	1	599
Al₂^-	aluminum diatomic anion	-1	⁴Σ_g	1	274
Al₂	Aluminum diatomic	0	³Σ_g	1	326
Al₂	Aluminum diatomic	0	¹Σ_g	1	266
Al₂	Aluminum diatomic	0	⁵Σ_u	1	42
Al₂⁺	aluminum diatomic cation	1	²Σ_g	1	282
Al₂H₆	dialane	0	¹A_G	1	427
BSi	Boron silicide	0	⁴Σ	1	580
BSi	Boron silicide	0	²Σ	1	580
SiC^-	silicon monocarbide anion	-1	²Σ_g	1	310
SiC	silicon monocarbide	0	³Σ	1	554
SiC	silicon monocarbide	0	¹Σ	1	471
SiC⁺	silicon monocarbide cation	1	²Π	1	314
SiN^-	silicon mononitride anion	-1	¹Σ	1	279
SiN	Silicon nitride	0	²Σ	1	346
SiN⁺	silicon mononitride cation	1	³Π	1	286
SiO^-	silicon monoxide anion	-1	²Π	1	273
SiO	Silicon monoxide	0	¹Σ	1	747
SiO⁺	silicon monoxide cation	1	²Σ	1	289
SiF^-	silicon monofluoride anion	-1	³Σ	1	433
SiF^-	silicon monofluoride anion	-1	¹Σ	1	41
SiF	silicon monofluoride	0	²Π	1	707
SiF⁺	silicon monofluoride cation	1	¹Σ	1	631
Si₂^-	silcon diatomic anion	-1	²Σ_g	1	284
Si₂	Silicon diatomic	0	³Σ_g	1	373
Si₂	Silicon diatomic	0	¹Σ_g	1	278
Si₂⁺	silcon diatomic cation	1	²Π	1	295
SiH₃F	monofluorosilane	0	¹A₁	1	728
CH₂SiH₂	silaethylene	0	¹A₁	1	268
CH₃SiH₃	methyl silane	0	¹A₁	1	310
Si₂H₆	disilane	0	¹E_u	1	916
BP	Boron monophosphide	0	³Π	1	521
BP	Boron monophosphide	0	¹Σ	1	487
CP^-	carbon monophosphide anion	-1	¹Σ	1	274
CP	Carbon monophosphide	0	²Σ	1	317
CP⁺	carbon monophosphide cation	1	³Σ	1	269
CP⁺	carbon monophosphide cation	1	¹Σ	1	271
PN^-	phosphorus nitride anion	-1	²Π	1	281
PN	Phosphorus mononitride	0	¹Σ	1	734
PN⁺	phosphorus nitride cation	1	²Π	1	290
PO^-	phosphorus monoxide anion	-1	³Σ	1	281
PO	Phosphorus monoxide	0	²Π	1	847
PO⁺	phosphorus monoxide cation	1	¹Σ	1	290
PF^-	phosphorus monofluoride anion	-1	²Π	1	286
PF	phosphorus monofluoride	0	³Σ	1	325
PF	phosphorus monofluoride	0	¹Δ	1	275
PF	phosphorus monofluoride	0	¹Σ	1	27
PF⁺	phosphorus monofluoride cation	1	²Π	1	293
AlP	Aluminum monophosphide	0	³Σ	1	476
AlP	Aluminum monophosphide	0	³Π	1	470
AlP	Aluminum monophosphide	0	¹Σ	1	428
SiP^-	Silicon monophosphide anion	-1	¹Σ	1	311
SiP	Silicon monophosphide	0	²Π	1	776
SiP⁺	Silicon monophosphide cation	1	³Σ	1	312
SiP⁺	Silicon monophosphide cation	1	¹Σ	1	278
P₂^-	phosphorus diatomic anion	-1	²Π_g	1	286
P₂	Phosphorus diatomic	0	¹Σ_g	1	576
P₂⁺	phosphorus diatomic cation	1	²Π_U	1	296
HCP	Phosphaethyne	0	¹Σ	1	316
HPO	Hydrogen phosphorus oxide	0	¹A^'	1	300
HPO⁺	Hydrogen phosphorus oxide cation	1	²A^'	1	297
CH₂PH	Phosphaethene	0	¹A^'	1	525
H₃PO	Phosphine oxide	0	¹A₁	1	449
H₂POH	Phosphinous acid	0	¹A₁^'	1	419
H₂POH	Phosphinous acid	0	¹A₁^'	2	419
P₂H₄	Diphosphine	0	¹A	1	305
CH₃PH₂	Methyl phosphine	0	¹A^'	1	321
CH₃PH₃⁺	methyl phosphine, protonated	1	¹A₁	1	476
LiS	Lithium monosulfide	0	²Π	1	585
LiS⁺	Lithium sulfide cation	1	³Σ	1	552
BeS^-	Beryllium monosulfide anion	-1	²Σ	1	275
BeS	beryllium sulfide	0	¹Σ	1	283
BeS⁺	Beryllium monosulfide cation	1	²Π	1	282
BS^-	boron monosulfide anion	-1	¹Σ	1	276
BS	boron sulfide	0	²Σ	1	330
BS⁺	boron monosulfide cation	1	¹Σ	1	286
CS^-	carbon monosulfide anion	-1	²Π	1	278
CS	carbon monosulfide	0	¹Σ	1	377
CS⁺	carbon monosulfide cation	1	²Σ	1	278
NS^-	nitrogen sulfide anion	-1	³Σ	1	430
NS^-	nitrogen sulfide anion	-1	¹Σ	1	275
NS	Mononitrogen monosulfide	0	²Π	1	784
NS⁺	nitrogen sulfide cation	1	¹Σ	1	292
SO^-	sulfur monoxide anion	-1	²Π	1	278
SO	Sulfur monoxide	0	³Σ	1	1016
SO	Sulfur monoxide	0	¹Σ	1	729
SO⁺	sulfur monoxide cation	1	²Π	1	723
SF^-	sulfur monofluoride anion	-1	¹Σ	1	279
SF	Monosulfur monofluoride	0	²Π	1	868
SF⁺	sulfur monofluoride cation	1	³Σ	1	768
SF⁺	sulfur monofluoride cation	1	¹Σ	1	271
NaS	Sodium sulfide	0	²Π	1	513
MgS^-	magnesium sulfide anion	-1	²Σ	1	281
MgS	magnesium sulfide	0	¹Σ	1	281
MgS⁺	magnesium sulfide cation	1	²Π	1	295
AlS^-	aluminum monosulfide anion	-1	¹Σ	1	277
AlS	Aluminum sulfide	0	²Σ	1	324
AlS⁺	aluminum monosulfide cation	1	¹Σ	1	279
SiS^-	silicon monosulfide anion	-1	²Π	1	278
SiS	silicon monosulfide	0	¹Σ	1	701
SiS⁺	silicon monosulfide cation	1	²Σ	1	291
PS^-	phosphorus monosulfide anion	-1	³Σ	1	281
PS^-	phosphorus monosulfide anion	-1	¹Σ	1	270
PS	phosphorus sulfide	0	²Σ	1	844
PS⁺	phosphorus monosulfide cation	1	¹Σ	1	284
S₂^-	sulfur diatomic anion	-1	²Π	1	279
S₂	Sulfur diatomic	0	³Σ_g	1	839
S₂	Sulfur diatomic	0	¹Σ	1	273
S₂⁺	sulfur diatomic cation	1	²Π	1	361
HBS	hydrogen boron sulfide	0	¹Σ	1	725
HCS^-	Thioformyl anion	-1	¹A^'	1	270
HCS^-	Thioformyl anion	-1	³A^"	1	52
HCS	Thioformyl radical	0	²A^'	1	292
HCS	Thioformyl radical	0	²Π	2	31
HCS⁺	Thioformyl cation	1	¹Σ	1	308
HNS^-	Sulfur imide anion	-1	²A	1	332
HNS	Sulfur imide	0	¹A^'	1	266
HS₂	Thiosulfeno radical	0	²A^"	1	446
H₂CS	Thioformaldehyde	0	¹A₁	1	851
H₂CS⁺	thioformaldehyde cation	1	²B₂	1	534
H₂S₂	Disulfane	0	¹A	1	738
H₂S₂⁺	hydrogen disulfide cation	1	²B_g	1	656
CH₃S	thiomethoxy	0	²A^'	1	294
H₂CSH⁺	Thioformaldehyde, protonated	1	¹A^'	1	545
CH₃SH	Methanethiol	0	¹A^'	1	827
CH₃SH⁺	Methanethiol cation	1	²A^"	1	557
CH₃SH₂⁺	protonated methylsulfide	1	¹A^'	1	651
LiCl^-	lithium chloride anion	-1	²Σ	1	287
LiCl	lithium chloride	0	¹Σ	1	829
LiCl⁺	lithium chloride cation	1	²Π	1	288
BeCl^-	beryllium monochloride anion	-1	¹Σ	1	274
BeCl	beryllium monochloride	0	²Σ	1	302
BeCl⁺	beryllium monochloride cation	1	¹Σ	1	290
BCl^-	boron monochloride anion	-1	²Π	1	281
BCl	boron monochloride	0	¹Σ	1	314
BCl⁺	boron monochloride cation	1	²Σ	1	300
CCl^-	carbon monochloride anion	-1	³Σ	1	274
CCl	carbon monochloride	0	²Π	1	319
CCl⁺	carbon monochloride cation	1	¹Σ	1	290
NCl^-	nitrogen monochloride anion	-1	²Π	1	318
NCl	nitrogen monochloride	0	³Σ	1	828
NCl	nitrogen monochloride	0	¹Σ	1	273
NCl⁺	nitrogen monochloride cation	1	²Π	1	328
ClO^-	chlorine monoxide anion	-1	¹Σ	1	266
ClO	Monochlorine monoxide	0	²Π	1	879
ClO⁺	chlorine monoxide cation	1	³Σ	1	659
ClO⁺	chlorine monoxide cation	1	¹Σ	1	272
ClF^-	clorine monofluoride anion	-1	²Σ	1	199
ClF	Chlorine monofluoride	0	¹Σ⁺	1	784
ClF⁺	clorine monofluoride cation	1	²Π	1	705
NaCl^-	sodium chloride anion	-1	²Σ	1	280
NaCl	Sodium Chloride	0	¹Σ	1	570
NaCl⁺	sodium chloride cation	1	²Π	1	298
MgCl^-	magnesium monochloride anion	-1	¹Σ	1	282
MgCl	magnesium monochloride	0	²Σ	1	292
MgCl⁺	magnesium monochloride cation	1	¹Σ	1	285
AlCl^-	aluminum monochloride anion	-1	²Π	1	276
AlCl	Aluminum monochloride	0	¹Σ	1	496
AlCl⁺	aluminum monochloride cation	1	²Σ	1	287
SiCl^-	silicon monochloride anion	-1	³Σ	1	282
SiCl	Clorosilylidyne	0	²Π	1	699
SiCl⁺	silicon monochloride cation	1	¹Σ	1	291
PCl^-	phosphorus monochloride anion	-1	²Π	1	290
PCl	phosphorus chloride	0	³Σ	1	312
PCl	phosphorus chloride	0	¹Σ	1	272
PCl⁺	phosphorus monochloride cation	1	²Π	1	298
SCl^-	sulfur monochloride anion	-1	¹Σ	1	283
SCl	sulfur monochloride	0	²Π	1	704
SCl⁺	sulfur monochloride cation	1	³Σ_g	1	801
SCl⁺	sulfur monochloride cation	1	¹Σ	1	270
Cl₂^-	chlorine diatomic anion	-1	²Σ_u	1	529
Cl₂	Chlorine diatomic	0	¹Σ_g	1	1129
Cl₂⁺	chlorine diatomic cation	1	²Π_g	1	878
HCCl	Chloromethylene	0	¹A^'	1	374
HCCl	Chloromethylene	0	³A^"	1	431
HCCl	Chloromethylene	0	³Σ	2	35
HOCl	hypochlorous acid	0	¹A^'	1	805
DOCl	Hypochlorous acid-d	0	¹A^'	1	300
Cl₂H⁺	Chlorine, protonated	1	¹A^'	1	566
NH₂Cl	chloramine	0	¹A^'	1	638
CH₃Cl	Methyl chloride	0	¹A₁	1	927
CD₃Cl	methyl chloride d3	0	¹A₁	1	373
SiH₃Cl	chlorosilane	0	¹A₁	1	807
Ar₂	Argon diatomic	0	¹S_g	1	603
Ar₂⁺	Argon diatomic cation	1	²Σ_u	1	509
LiK	Lithium Potassium	0	¹Σ	1	225
KO	Potassium monoxide	0	²Σ	1	302
KO⁺	Potassium monoxide cation	1	³Σ	1	308
KF	Potassium Fluoride	0	¹Σ	1	173
NaK	Sodium Potassium	0	¹Σ	1	223
NaK⁺	Sodium Potassium diatomic cation	1		1	339
KCl	Potassium Chloride	0	¹Σ	1	173
K₂	Potassium diatomic	0	¹Σ_g	1	245
KOH	Potassium hydroxide	0	¹Σ	1	393
CaO	Calcium monoxide	0	¹Σ	1	523
CaF	Calcium monofluoride	0	²Σ	1	210
CaS	Calcium sulfide	0	¹Σ	1	623
CaS	Calcium sulfide	0	¹Σ	1	1
CaCl	calcium monochloride	0	²Σ	1	236
Ca₂	Calcium diatomic	0	¹Σ_G	1	324
CaOH	Calcium monohydroxide	0	²Σ⁺	1	200
ScO	Scandium monoxide	0	²Σ	1	466
ScF	Scandium monofluoride	0	¹Σ	1	435
ScF	Scandium monofluoride	0	³Δ	1	33
TiN	Titanium mononitride	0	²Σ	1	45
TiO	Titanium monoxide	0	³Δ	1	472
TiCl	Titanium Monochloride	0	⁴Σ	1	469
VO	Vanadium monoxide	0	⁴Σ^-	1	468
CuO	Copper Monoxide	0	²Π	1	200
CuF	Copper monofluoride	0	¹Σ	1	231
CuCl	Copper monochloride	0	¹Σ	1	223
Cu₂	Copper diatomic	0	¹Σ_g	1	149
Cu₂	Copper diatomic	0	¹Π	1	2
CuCH₃	monomethyl copper	0	¹A₁	1	182
ZnO	zinc monoxide	0	¹Σ	1	221
ZnF^-	Zinc monofluoride anion	-1	¹Σ	1	50
ZnF	Zinc monofluoride	0	²Σ	1	529
ZnF⁺	Zinc monofluoride cation	1	¹Σ	1	7
ZnS	Zinc sulfide	0	¹Σ⁺	1	259
ZnS	Zinc sulfide	0	³Π	1	36
ZnCl	Zinc monochloride	0	²Σ	1	236
ZnCH₂	Zinc methylene	0	³B₁	1	229
ZnCH₂	Zinc methylene	0	¹A₁	1	188
ZnCH₂	Zinc methylene	0	¹A^'	2	231
ZnCH₃	Zinc monomethyl	0	²A₁	1	224
BGa	Boron Gallium	0	³Σ	1	503
GaN	Gallium mononitride	0	³Π	1	433
GaN	Gallium mononitride	0	¹Σ	1	369
GaO	Gallium monoxide	0	²Σ	1	664
GaF	Gallium monofluoride	0	¹Σ	1	675
GaF⁺	Gallium monofluoride cation	1	²Σ	1	518
AlGa	Aluminum Gallium	0	³Σ	1	506
AlGa	Aluminum Gallium	0	¹Σ	1	432
GaP	Gallium monophosphide	0	³Σ	1	506
GaP	Gallium monophosphide	0	³Π	1	1
GaP	Gallium monophosphide	0	¹Π	1	1
GaP	Gallium monophosphide	0	¹Σ	1	475
GaCl	Gallium monochloride	0	¹Σ_G	1	674
GaCl⁺	Gallium monochloride cation	1	²Σ	1	515
Ga₂	Gallium diatomic	0	³P_iu	1	470
Ga₂H₆	digallane	0	¹A_G	1	438
GeC	Germanium monocarbide	0	¹Σ	1	649
GeO	Germanium monoxide	0	¹Σ	1	736
GeO⁺	Germanium monoxide cation	1	²Σ	1	506
GeF	Germanium monofluoride	0	²Π	1	651
GeF⁺	Germanium monofluoride cation	1	¹Σ	1	500
GeS	Germanium monosulfide	0	¹Σ	1	480
GeCl	Germanium monochloride	0	²Π	1	664
Ge₂	Germanium diatomic	0	³Σ_g	1	362
Ge₂	Germanium diatomic	0	¹Σ_G	1	190
GeH₃CH₃	methyl germane	0	¹A₁	1	295
AsN	Arsenic mononitride	0	¹Σ	1	365
AsO	Arsenic monoxide	0	²Π	1	290
AsF	Arsenic monofluoride	0	³Σ	1	476
AsF	Arsenic monofluoride	0	¹Δ	1	368
AsF	Arsenic monofluoride	0	¹Σ	1	27
AsP	Arsenic monophosphide	0	¹Σ	1	359
AsS	Arsenic monosulfide	0	²Π	1	556
AsCl	Arsenic monochloride	0	³Σ	1	530
GaAs	Gallium arsenide	0	³Π	1	690
GaAs	Gallium arsenide	0	¹Σ	1	676
As₂	Arsenic diatomic	0	¹Σ_g	1	263
CSe^-	Carbon monoselenide anion	-1	²Π	1	262
CSe	Carbon monoselenide	0	¹Σ	1	639
CSe⁺	Carbon monoselenide cation	1	²Σ	1	250
NSe	Nitrogen monoselenide	0	²Π	1	564
SeO^-	selenium monoxide anion	-1	²Π	1	271
SeO	Selenium monoxide	0	³Σ	1	734
SeO	Selenium monoxide	0	¹?	1	258
SeO⁺	selenium monoxide cation	1	²Π	1	265
SeF	Selenium monofluoride	0	²Π	1	470
PSe	Phosphorus monoselenide	0	²Π	1	546
SeS^-	selenium monosulfide anion	-1	²Π	1	264
SeS	Selenium monosulfide	0	³Σ	1	270
SeS⁺	selenium monosulfide cation	1	²Π	1	270
SeCl	Selenium monochloride	0	²Π	1	530
AsSe	Arsenic monoselenide	0	²Π	1	529
Se₂^-	selenium diatomic anion	-1	²Π	1	263
Se₂	Selenium diatomic	0	³Σ_g	1	736
Se₂	Selenium diatomic	0	¹Σ_g⁺	1	248
Se₂⁺	selenium diatomic cation	1	²Π_g	1	264
CH₃SeH	Methane selenol	0	¹A^'	1	271
LiBr^-	lithium bromide anion	-1	²Σ	1	262
LiBr	Lithium Bromide	0	¹Σ	1	709
LiBr⁺	lithium bromide cation	1	²Π	1	270
BBr	Boron monobromide	0	¹Σ	1	362
CBr	Carbon monobromide	0	²Π	1	642
NBr	nitrogen monobromide	0	³Σ^-	1	418
BrO^-	Bromine monoxide anion	-1	¹Σ	1	361
BrO	Bromine monoxide	0	²Π	1	687
BrF^-	bromine fluoride anion	-1	²Σ	1	263
BrF	Bromine monofluoride	0	¹Σ	1	695
BrF⁺	bromine fluoride cation	1	²Π	1	263
NaBr^-	sodium bromide anion	-1	²Σ	1	255
NaBr	Sodium Bromide	0	¹Σ	1	294
NaBr⁺	sodium bromide cation	1	²Π	1	261
SiBr	Silicon monobromide	0	²Π	1	602
BrCl^-	bromine chloride anion	-1	²Σ	1	265
BrCl	Bromine monochloride	0	¹Σ	1	692
BrCl⁺	bromine chloride cation	1	²Π	1	270
KBr	Potassium Bromide	0	¹Σ	1	172
Br₂^-	bromine diatomic anion	-1	²Σ_u	1	712
Br₂	Bromine diatomic	0	¹Σ_g	1	692
Br₂⁺	bromine diatomic cation	1	²Π_g	1	725
CHBr	bromomethylene	0	¹A^'	1	331
CHBr	bromomethylene	0	³A^"	1	354
HOBr	Hypobromous acid	0	¹A^'	1	444
HOBr⁺	Hypobromous acid cation	1	²A^"	1	438
CH₂Cl	chloromethyl radical	0	²A^'	1	688
CH₂Cl	chloromethyl radical	0	²B₁	2	713
CH₂Br	bromomethyl radical	0	²A^'	1	357
CH₃Br	methyl bromide	0	¹A₁	1	729
SiH₃Br	bromosilane	0	¹A₁	1	456
IF	Iodine monofluoride	0	¹Σ	1	256
ICl	Iodine monochloride	0	¹Σ	1	257
IBr	Iodine monobromide	0	¹Σ	1	257
I₂	Iodine diatomic	0	¹Σ_g	1	139
I₂⁺	Iodine diatomic cation	1	²Π_g	1	197
CH₃I	methyl iodide	0	¹A₁	1	160
Li₃	Lithium trimer	0	²B₂	1	473
Li₃⁺	Lithium trimer cation	1	¹A₁^'	1	462
C₃	carbon trimer	0	¹Σ_g	1	660
C₃	carbon trimer	0	¹A₁	2	618
C₃⁺	carbon trimer cation	1	²Σ_u	1	323
C₃⁺	carbon trimer cation	1	²B₂	2	58
C₃H₃^-	Propargyl anion	-1	¹A^'	1	290
C₃H₃^-	Propargyl anion	-1	¹A₁	2	28
C₃H₃	Propargyl radical	0	²B₁	1	317
C₃H₃⁺	Propargyl cation	1	¹A₁	1	334
C₃H₃	cyclopropenyl radical	0	²E^"	1	14
C₃H₃	cyclopropenyl radical	0	²A^'	2	440
C₃H₃⁺	cyclopropenyl cation	1	¹A₁	1	304
CH₃CCH	propyne	0	¹A^'	1	713
CH₂CCH₂	allene	0	¹A₁	1	691
C₃H₄	cyclopropene	0	¹A₁	1	645
C₃H₅	Allyl radical	0	²A₂	1	795
C₃H₅	Allyl radical	0	²A^"	2	279
C₃H₅⁺	Allyl cation	1	¹A₁	1	333
CH₃CHCH	1-propenyl radical	0	²A^'	1	421
C₃H₆	Cyclopropane	0	¹A₁^'	1	920
CH₂CHCH₃	Propene	0	¹A^'	1	987
CH₃CHCH₃	Isopropyl radical	0	²A	1	585
CH₃CHCH₃⁺	Isopropyl cation	1	¹A	1	532
C₃H₇	n-Propyl radical	0	²A^"	1	695
C₃H₈	Propane	0	¹A₁	1	688
LiCN	lithium cyanide	0	¹Σ	1	616
LiCN	lithium cyanide	0	¹A^'	2	488
LiCN	lithium cyanide	0	¹Σ	3	486
NCN	Cyanoimidogen	0	³Σ_g	1	452
NCN	Cyanoimidogen	0	¹Σ_g	1	393
CN₂	3H-Diazirin-3-ylidene	0	¹A₁	1	393
N₃^-	azide anion	-1	¹Σ_G	1	236
N₃	azide radical	0	²Π_g	1	614
N₃⁺	azide cation	1	³Σ_g	1	527
N₃⁺	azide cation	1	³Σ	2	534
HCCN	cyanomethylene	0	³A^"	1	458
HCCN	cyanomethylene	0	³Σ	2	451
HN₃	hydrogen azide	0	¹A^'	1	701
HNCNH	diiminomethane	0	¹A	1	645
CH₂N₂	diazirine	0	¹A₁	1	251
CH₂NN	diazomethane	0	¹A₁	1	288
NH₂CN	cyanamide	0	¹A^'	1	235
NH₂CN	cyanamide	0	¹A₁	2	437
CH₃CN^-	acetonitrile anion	-1	²E	1	616
CH₃CN^-	acetonitrile anion	-1	²A^'	2	580
CH₃CN	Acetonitrile	0	¹A₁	1	722
CH₃CN⁺	Acetonitrile cation	1	²E	1	229
CH₃CN⁺	Acetonitrile cation	1	²A^"	2	306
CH₃NC	methyl isocyanide	0	¹A₁	1	316
NCNH₃⁺	Cyanamide, protonated	1	¹A₁	1	454
HNCNH₂⁺	diiminomethane, protonated	1	¹A^'	1	487
CH₃CHN	methylmethaniminyl radical	0	²A^'	1	421
CH₂CHNH	vinylazine	0	²A^"	1	454
CH₂CHNH	vinylazine	0	²A^"	2	431
NHCHNH₂	aminomethanimine	0	¹A	1	314
C₂H₅N	Aziridine	0	¹A^'	1	309
CH₂CHNH₂	aminoethene	0	¹A	1	247
CH₂NCH₃	N-methylmethanimine	0	¹A^'	1	260
CH₃CHNH	ethanimine	0	¹A^'	1	253
CH₃CHNH	ethanimine	0	¹A^'	2	363
C₂H₅NH⁺	Protonated Aziridine	1	¹A₁	1	445
C₂H₆N⁺	aziridine, protonated	1	¹A₁	1	554
NH₂CH₂NH₂	diaminomethane	0	¹A₁	1	354
NH₂CH₂NH₂	diaminomethane	0	¹A	2	27
CH₃CH₂NH₂	Ethylamine	0	¹A^'	1	346
CH₃NHCH₃	Dimethylamine	0	¹A^'	1	330
(CH₃)₂NH₂⁺	dimethylammonium cation	1	¹A₁	1	457
CH₃CH₂NH₃⁺	ethylamine, protonated	1	¹A^'	1	457
Li₂O	dilithium oxide	0	¹Σ_g	1	592
Li₂O⁺	dilithium oxide cation	1	²Π	1	418
CCO	Dicarbon monoxide	0	³Σ	1	508
CCO	Dicarbon monoxide	0	¹Π	1	455
BO₂^-	Boron dioxide anion	-1	¹Σ_g	1	298
BO₂	Boron dioxide	0	²A^'	1	313
BO₂⁺	Boron dioxide cation	1	³Σ_g	1	313
BO₂⁺	Boron dioxide cation	1	¹Π_g	1	45
NCO^-	cyanate	-1	¹Σ	1	259
NCO	isocyanato radical	0	²Π	1	647
CNO^-	fulminate	-1	¹Σ	1	246
CO₂^-	Carbon dioxide anion	-1	²A₁	1	326
CO₂^-	Carbon dioxide anion	-1	²Π_u	2	43
CO₂	Carbon dioxide	0	¹Σ_g	1	1129
CO₂⁺	Carbon dioxide cation	1	²Π_g	1	336
CO₂⁺	Carbon dioxide cation	1	²Π	2	411
N₂O^-	Nitrous oxide anion	-1	²A^'	1	532
N₂O	Nitrous oxide	0	¹Σ	1	792
N₂O⁺	Nitrous oxide cation	1	²Π	1	341
NO₂^-	Nitrogen dioxide anion	-1	¹A₁	1	324
NO₂	Nitrogen dioxide	0	²A₁	1	710
NO₂⁺	Nitrogen dioxide cation	1	¹Σ_G	1	587
O₃^-	Ozone anion	-1	²B₁	1	323
O₃^-	Ozone anion	-1		2	38
O₃	Ozone	0	¹A₁	1	617
O₃⁺	Ozone cation	1	²A₁	1	324
HCCO	ketenyl radical	0	²Π	1	679
HCCO	ketenyl radical	0	²A^"	2	675
HNCO	Isocyanic acid	0	¹A^'	1	331
HOCN	cyanic acid	0	¹A^'	1	295
HCNO	fulminic acid	0	¹Σ	1	675
HCNO	fulminic acid	0	¹A^'	2	430
HOCO	Hydrocarboxyl radical	0	¹A^'	1	690
HOCO	Hydrocarboxyl radical	0	¹A^'	2	678
HOCO⁺	Hydrocarboxyl cation	1	¹A^'	1	338
HCOO	formate neutral radical	0	²A^'	1	440
HCO₂^-	formate anion	-1	¹A₁	1	249
NNOH⁺	Nitrous Oxide, O-protonated	1	¹A^'	1	469
HNNO⁺	Nitrous oxide, N-protonated	1	¹A^'	1	467
HNNO⁺	Nitrous oxide, N-protonated	1	¹Σ	2	14
HNO₂	Nitrous acid	0	¹A^'	1	330
HNO₂⁺	nitrous acid cation	1	²A^'	1	323
O₃H⁺	protonated ozone	1	¹A^'	1	654
C₂H₂O	Oxirene	0	¹A₁	1	638
CH₂CO	Ketene	0	¹A₁	1	717
CH₂CO⁺	Ketene cation	1	²B₁	1	335
HCCOH	ethynol	0	¹A^'	1	298
HCOOH	Formic acid	0	¹A^'	1	718
CH₂O₂	Dioxirane	0	¹A₁	1	296
NH₂NO	Nitrosamide	0	¹A	1	455
H₂COO	Dioxymethyl radical	0	²A^'	1	540
H₂COO⁺	dioxymethyl cation	1	²A^'	1	522
H₂O₃	Hydrogen trioxide	0	¹A	1	367
CH₂BOH	hydroxy(methylene)borane	0	¹A^'	1	486
BH₃CO	Borane carbonyl	0	¹A₁	1	748
CH₃BO	Borane, methyloxo-	0	¹A₁	1	489
CH₃CO^-	Acetyl anion	-1	¹A^'	1	70
CH₃CO	Acetyl radical	0	²A^'	1	352
CH₃CO⁺	acetyl cation	1	¹A₁	1	288
CH₂CHO	Vinyloxy radical	0	²A^"	1	283
CHONH₂	formamide	0	¹A^'	1	464
CHONH₂	formamide	0	¹A	2	401
CH₂NOH	formaldoxime	0	¹A^'	1	464
CH₃NO	nitrosomethane	0	¹A^'	1	467
CNOH₃	1,2-oxaziridine	0	¹A	1	474
HOCHNH	hydroxymethylimine	0	¹A^'	1	566
HOCHNH	hydroxymethylimine	0	¹A^'	2	366
HOCHNH	hydroxymethylimine	0	¹A^'	3	400
CH₃OO^-	methylperoxy anion	-1	¹A^'	1	265
CH₃OO^-	methylperoxy anion	-1	¹A^'	2	25
CH₃OO	methylperoxy radical	0	²A^"	1	303
CH₃OO⁺	methylperoxy cation	1	¹A^'	1	299
CH₃OO⁺	methylperoxy cation	1	¹A^'	2	28
CH₂OOH	CH2OOH radical	0	²A	1	237
CH₃CHO	Acetaldehyde	0	¹A^'	1	714
C₂H₄O	Ethylene oxide	0	¹A₁	1	718
CH₂CHOH	ethenol	0	¹A^'	1	297
H₂CONH₂⁺	protonated formamide	1	¹A^'	1	370
H₂OH₂CO	water formaldehyde dimer	0	¹A	1	217
CH₂(OH)₂	methanediol	0	¹A	1	354
CH₃OOH	Methyl peroxide	0	¹A	1	257
CH₃CH₂O	Ethoxy radical	0	²A^'	1	351
CH₃CHOH	1-hydroxy-ethyl radical	0	²A	1	498
CH₃CHOH⁺	acetaldehyde, protonated	1	¹A^'	1	451
CH₂CH₂OH	2-hydroxy ethyl radical	0	²A^'	1	358
CH₂CH₂OH	2-hydroxy ethyl radical	0	²A	2	313
C₂H₄OH⁺	ethylene oxide, protonated	1	¹A^'	1	563
CH₃OCH₂	methoxymethyl radical	0	²A	1	328
CH₃CH₂OH	Ethanol	0	¹A^'	1	561
CH₃OCH₃	Dimethyl ether	0	¹A₁	1	556
H₂OCH₃OH	water methanol dimer	0	¹A	1	211
CH₃OHH₂O	methanol water dimer	0	¹A^'	1	202
FCN	Cyanogen fluoride	0	¹Σ	1	303
BeF₂	Beryllium fluoride	0	¹Σ_g	1	368
CNF	iso cyanogen fluoride	0	¹Σ	1	546
FCO	Carbonyl fluoride	0	²A^'	1	481
FCO⁺	Carbonyl fluoride cation	1	¹Σ	1	468
BF₂	Boron difluoride radical	0	²A₁	1	575
CF₂^-	Difluoromethylene anion	-1	²B₁	1	327
CF₂	Difluoromethylene	0	¹A₁	1	853
CF₂	Difluoromethylene	0	³B₁	1	325
CF₂⁺	Difluoromethylene cation	1	²A₁	1	343
FNO	Nitrosyl fluoride	0	¹A^'	1	694
NF₂	Difluoroamino radical	0	²B₁	1	330
NF₂⁺	Difluoroamino cation	1	¹A₁	1	336
FOO	Dioxygen monofluoride radical	0	²A^"	1	266
F₂O	Difluorine monoxide	0	¹A₁	1	340
F₃^-	trifluoride anion	-1	¹Σ_g	1	360
F₃^-	trifluoride anion	-1	¹Σ	2	80
HCCF	Fluoroacetylene	0	¹Σ	1	755
HCCF⁺	fluoroacetylene cation	1	²Π	1	311
HFCO	formyl fluoride	0	¹A^'	1	292
HFCO⁺	formyl fluoride cation	1	²A^'	1	464
BHF₂	Difluoroborane	0	¹A₁	1	315
CHF₂	difluoromethyl radical	0	²A	1	635
CH₂F₂	Methane, difluoro-	0	¹A₁	1	799
CH₂CHF	Ethene, fluoro-	0	¹A^'	1	700
CH₂CHF⁺	fluoroethene cation	1	²A^"	1	71
C₂H₅F	fluoroethane	0	¹A^'	1	310
NaCN	Sodium Cyanide	0	¹Σ	1	484
NaCN	Sodium Cyanide	0	¹A	2	464
NaCN	Sodium Cyanide	0	¹Σ	3	467
Na₂O	disodium monoxide	0	¹Σ_g	1	542
Na₂O	disodium monoxide	0	¹A₁	2	527
NaOCH₃	Sodium methoxide	0	¹A₁	1	356
MgF₂	Magnesium fluoride	0	¹Σ_g	1	372
Mg(OH)₂	Magnesium dihydroxide	0	¹A_g	1	35
Mg(OH)₂	Magnesium dihydroxide	0	¹A	2	213
Mg(OH)₂	Magnesium dihydroxide	0	¹Σ_g	3	327
SiO₂	silicon dioxide	0	¹Σ_g	1	294
SiF₂	Silicon difluoride	0	¹A₁	1	681
SiF₂	Silicon difluoride	0	³B₁	1	370
SiF₂⁺	Silicon difluoride cation	1	²A₁	1	490
SiH₂(CH₃)₂	dimethylsilane	0	¹A₁	1	284
PO₂^-	Phosphorus dioxide anion	-1	¹A₁	1	245
PO₂	Phosphorus dioxide	0	²A₁	1	342
PO₂⁺	Phosphorus dioxide cation	1	¹Σ_G	1	318
PPO	Phosphorus oxide phosphide	0	¹Σ	1	355
CH₃PHCH₃	dimethylphosphine	0	¹A^'	1	461
Li₂S	dilithium sulfide	0	¹Σ_G	1	548
Li₂S	dilithium sulfide	0	¹A₁	2	550
OCS	Carbonyl sulfide	0	¹Σ	1	791
OCS⁺	Carbonyl sulfide cation	1	²Π	1	316
NNS	Nitrogen sulfide	0	¹Σ	1	424
SCN^-	thiocyanide anion	-1	¹Σ	1	226
SCN	thiocyanato radical	0	²Π	1	289
SO₂^-	Sulfur dioxide anion	-1	²B₁	1	303
SO₂	Sulfur dioxide	0	¹A₁	1	1173
SO₂⁺	Sulfur dioxide cation	1	²A₁	1	311
FNS	Thionitrosyl fluoride	0	¹A^'	1	642
FSN	Thiazyl fluoride	0	¹A^'	1	722
SF₂^-	sulfur difluoride anion	-1	²A^'	1	376
SF₂^-	sulfur difluoride anion	-1	²Π	2	398
SF₂	sulfur difluoride	0	¹A₁	1	810
SF₂⁺	sulfur difluoride cation	1	²B₁	1	325
CS₂^-	Carbon disulfide anion	-1	²A₁	1	430
CS₂	Carbon disulfide	0	¹Σ_g	1	716
CS₂⁺	Carbon disulfide cation	1	²Π	1	289
SSO	Disulfur monoxide	0	¹A^'	1	654
SiS₂	Silicon disulfide	0	¹Σ_G	1	520
S₃^-	Sulfur trimer anion	-1	²B₁	1	368
S₃	Sulfur trimer	0	¹A₁	1	702
S₃⁺	Sulfur trimer cation	1	²B₂	1	598
HSCN	thiocyanic acid	0	¹A^'	1	533
SO₂H⁺	protonated sulfur dioxide	1	¹A^'	1	472
HSSSH	trisulfane	0	¹A	1	372
HSSSH	trisulfane	0	¹A^'	2	461
C₂H₄S	Thiirane	0	¹A₁	1	725
CH₃CHS	Thioacetaldehyde	0	¹A^'	1	700
CH₃CH₂SH	ethanethiol	0	¹A^'	1	763
CH₃CH₂SH	ethanethiol	0	¹A	2	623
CH₃SCH₃	Dimethyl sulfide	0	¹A₁	1	679
FClO	chlorosyl fluoride	0	¹A^'	1	750
ClCN	chlorocyanogen	0	¹Σ	1	326
ClCO	carbonyl monochloride	0	²A^'	1	461
ClCO	carbonyl monochloride	0	²Σ	2	44
CFCl	chlorofluoromethylene	0	¹A^'	1	540
ClNO	Nitrosyl chloride	0	¹A^'	1	727
OClO^-	Chlorine dioxide anion	-1	¹A^'	1	620
OClO	Chlorine dioxide	0	²B₁	1	879
OClO⁺	Chlorine dioxide cation	1	¹A₁	1	312
ClOO	chloroperoxy radical	0	²A^"	1	294
ClOO⁺	chloroperoxy cation	1	¹A^'	1	300
ClOF	Chlorine hypofluorite	0	¹A^'	1	747
BeCl₂	Beryllium chloride	0	¹Σ_g	1	365
CCl₂^-	dichloromethylene anion	-1	²B₁	1	303
CCl₂	dichloromethylene	0	¹A₁	1	325
CCl₂⁺	dichloromethylene cation	1	²A₁	1	320
ClSO	Sulfur chloride oxide	0	²A^"	1	669
Cl₂O	Dichlorine monoxide	0	¹A₁	1	298
MgCl₂	Magnesium dichloride	0	¹Σ_g	1	256
SiCl₂	Dichlorosilylene	0	¹A₁	1	296
ClS₂	Sulfur chloride	0	²A^"	1	291
SCl₂	Sulfur dichloride	0	¹A₁	1	485
Cl₃^-	trichloride anion	-1	¹Σ_g	1	357
HCCCl	Chloroacetylene	0	¹Σ	1	421
COHCl	Formyl chloride	0	¹A^'	1	301
HOClO	Chlorous acid	0	¹A	1	269
HOClO	Chlorous acid	0	¹A^'	2	66
BHCl₂	Borane, dichloro-	0	¹A₁	1	294
CHCl₂	dichloromethyl radical	0	²B₁	1	480
CHCl₂	dichloromethyl radical	0	²A^'	2	474
CH₂FCl	fluorochloromethane	0	¹A^'	1	294
CH₂Cl₂	Methylene chloride	0	¹A₁	1	776
SiH₂Cl₂	dichlorosilane	0	¹A₁	1	608
C₂H₃Cl	Ethene, chloro-	0	¹A^'	1	312
CH₃OCl	methyl hypochlorite	0	¹A^'	1	271
CH₂CH₂Cl	2-chloroethyl radical	0	²A^'	1	524
CHClCH₃	1-chloroethyl radical	0	²A	1	518
CH₃CH₂Cl	Ethyl chloride	0	¹A^'	1	306
KCN	Potassium cyanide	0	¹Σ	1	380
KCN	Potassium cyanide	0	¹Σ	2	359
KCN	Potassium cyanide	0	¹A^'	3	355
CaF₂	Calcium difluoride	0	¹Σ_g	1	196
CaCl₂	Calcium Chloride	0	¹Σ_g	1	300
TiO₂	Titanium dioxide	0	¹A₁	1	435
CuCN	Copper cyanide	0	¹Σ	1	40
CuCN	Copper cyanide	0	³Π	1	39
CuF₂	Copper difluoride	0	²Π_g	1	463
ZnCN	Zinc monocyanide	0	²Σ	1	583
ZnCN	Zinc monocyanide	0	²A^'	2	7
ZnNC	Zinc isocyanide	0	²Σ	1	585
ZnF₂	Zinc difluoride	0	¹Σ_G	1	228
ZnF₂	Zinc difluoride	0	¹A₁	2	27
ZnCl₂	Zinc dichloride	0	¹Σ_G	1	182
ZnCl₂	Zinc dichloride	0	¹A₁	2	33
Zn(CH₃)₂	dimethyl zinc	0	¹A₁^'	1	187
Zn(CH₃)₂	dimethyl zinc	0	¹A_1G	2	48
Zn(CH₃)₂	dimethyl zinc	0	¹A₁	3	33
GeO₂	Germanium dioxide	0	¹Σ_g	1	629
GeF₂	Germanium difluoride	0	¹A₁	1	369
GeS₂	Germanium disulfide	0	¹Σ_G	1	362
GeCl₂	Germanium dichloride	0	¹A₁	1	662
AsO₂	Aresenic dioxide	0	²A₁	1	405
OCSe	Carbonyl selenide	0	¹Σ	1	654
SeO₂	Selenium dioxide	0	¹A₁	1	691
SeO₂⁺	Selenium dioxide cation	1	²A₁	1	506
CSe₂	Carbon diselenide	0	¹A₁	1	407
CH₃SeCH₃	dimethylselenide	0	¹A₁	1	463
BrCN	Cyanogen bromide	0	¹Σ	1	693
BrNO	Nitrosyl bromide	0	¹A^'	1	276
OBrO	Bromine dioxide radical	0	²B₁	1	606
BrOCl	Bromine hypochlorite	0	¹A^'	1	275
CBr₂	dibromomethylene	0	¹A₁	1	498
CBr₂	dibromomethylene	0	³B₁	1	524
BrOBr	Bromine oxide	0	¹A₁	1	270
HCCBr	bromoacetylene	0	¹Σ	1	498
COHBr	Formyl bromide	0	¹A^'	1	302
CH₂BrF	Methane, bromofluoro-	0	¹A^'	1	464
CH₂BrCl	Methane, bromochloro-	0	¹A^'	1	652
CH₂Br₂	dibromomethane	0	¹A₁	1	671
C₂H₃Br	vinyl bromide	0	¹A^'	1	279
C₂H₅Br	Ethyl bromide	0	¹A^'	1	622
KrF₂	Krypton difluoride	0	¹Σ_G	1	342
ICN	Cyanogen iodide	0	¹Σ	1	209
INO	Nitrosyl iodide	0	¹A^'	1	124
B₄H₁₀	Tetraborane(10)	0	¹A₁	1	416
C₄	Carbon tetramer	0	³Σ_g	1	727
C₄⁺	Carbon tetramer cation	1	²Π_g	1	290
C₄H₂	Diacetylene	0	¹Σ_g	1	485
C₄H₂	Diacetylene	0	¹A_G	2	33
C₄H₂⁺	diacetlyene cation	1	²Π_g	1	675
C₂H₃CCH	1-Buten-3-yne	0	¹A^'	1	309
C₄H₄	cyclobutadiene	0	¹A_g	1	356
C₄H₄	cyclobutadiene	0	¹A_1g	2	45
H₂CCCCH₂	Butatriene	0	¹A_g	1	292
CH₂CHCHCH₂	1,3-Butadiene	0	¹A_g	1	284
CH₂CHCHCH₂	1,3-Butadiene	0	¹A	2	336
CHCCH₂CH₃	1-Butyne	0	¹A^'	1	419
CH₃CCCH₃	2-Butyne	0	¹A₁^'	1	291
CH₂CCHCH₃	1,2-Butadiene	0	¹A^'	1	309
C₄H₆	Cyclobutene	0	¹A₁	1	314
C₄H₆	1-Methylcyclopropene	0	¹A	1	597
C₄H₆	Methylenecyclopropane	0	¹A₁	1	313
C₄H₆	Bicyclo[1.1.0]butane	0	¹A₁	1	484
CH₃CHCHCH₂	methylallyl radical	0	²A^"	1	402
CH₂CHCH₂CH₃	1-Butene	0	¹A	1	562
CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	0	¹A₁	1	308
CH₃CHCHCH₃	2-Butene, (Z)-	0	¹A₁	1	327
C₄H₈	methylcyclopropane	0	¹A^'	1	420
CH₃CHCHCH₃	2-Butene, (E)-	0	¹A_g	1	311
C₄H₈	cyclobutane	0	¹A₁	1	528
C(CH₃)₃	Tert-butyl radical	0	²A^"	1	291
CH₃CHCH₂CH₃	2-Butyl radical	0	¹A	1	275
CH₂CH(CH₃)₂	Isobutyl radical	0	²A^'	1	286
CH₃CH(CH₃)CH₃	Isobutane	0	¹A₁	1	305
CH₃CH₂CH₂CH₃	Butane	0	¹A_g	1	630
CH₃CH₂CH₂CH₃	Butane	0	¹A	2	489
Li₃N	trilithium nitride	0	¹A^'	1	450
Li₃N	trilithium nitride	0	¹A₁	2	384
C₂N₂	Cyanogen	0	¹Σ_g	1	571
C₂N₂⁺	Cyanogen cation	1	²Π_g	1	320
HCCCN	Cyanoacetylene	0	¹Σ	1	281
HCCCN⁺	Cyanoacetylene cation	1	²Π	1	322
C₃H₃N	acrylonitrile	0	¹A^'	1	307
C₃H₃N⁺	acrylonitrile cation	1	²A^"	1	458
CH₃N₃	methyl azide	0	¹A^'	1	457
NH₂CH₂CN	Aminoacetonitrile	0	¹A^'	1	473
NH₂CCNH₂	Diaminoacetylene	0	¹A	1	474
NH₂CCNH₂	Diaminoacetylene	0	¹A₁	2	185
CH₃NHN₂⁺	methyl azide, protonated	1	¹A	1	457
C₂H₅CN	ethyl cyanide	0	¹A^'	1	556
CH₅N₃	Guanidine	0	¹A	1	326
CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	0	¹A₁	1	384
CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	0	¹A	2	34
CH₃NNCH₃	(E)-1,2-Dimethyldiazene	0	¹A_G	1	398
CH₆N₃⁺	guanidinium	1	¹A₁^'	1	327
CH₆N₃⁺	guanidinium	1	¹A₁	2	324
C₃H₇N	Cyclopropylamine	0	¹A^'	1	303
C₂H₈N₂	Ethylenediamine	0	¹A_g	1	300
CH₃NHNHCH₃	dimethyl hydrazine	0	¹A	1	262
CH₃CH(NH₂)CH₃	2-Propanamine	0	¹A^'	1	298
N(CH₃)₃	Trimethylamine	0	¹A₁	1	308
NH₂CH₂CH₂CH₃	1-Propanamine	0	¹A^'	1	520
C₃H₇NH₃⁺	n-propylamine, protonated	1	¹A^'	1	455
C₃O	Tricarbon monoxide	0	¹Σ	1	506
C₃O	Tricarbon monoxide	0	³A^'	1	8
B₂O₂	Diboron dioxide	0	¹Σ_g	1	289
CO₃^--	carbonate	-2	¹A₁^'	1	244
CO₃	Carbon trioxide	0	¹A₁	1	406
ONNO	NO dimer	0	¹A_g	1	663
ONNO	NO dimer	0	¹A₁	2	534
ONNO	NO dimer	0	¹A	3	34
NO₃^-	nitrate anion	-1	¹A₁^'	1	484
NO₃	Nitrogen trioxide	0	²A₁^'	1	273
NO₃	Nitrogen trioxide	0	²B₂	2	55
NO₃	Nitrogen trioxide	0	²B₂	3	114
NO₃⁺	nitrogen trioxide cation	1	¹A₁	1	411
NO₃⁺	nitrogen trioxide cation	1	¹A₁^'	2	276
HCO₃^-	bicarbonate anion	-1	¹A^'	1	60
HNO₃	Nitric acid	0	¹A^'	1	623
NH₂NO₂	nitramide	0	¹A₁	1	7
NH₂NO₂	nitramide	0	¹A^'	2	457
C₂H₂O₂	Ethanedial	0	¹A_g	1	684
C₂H₂O₂⁺	Ethanedial cation	1	²A_G	1	67
H₂CO₃	Carbonic acid	0	¹A₁	1	289
H₂NO₃⁺	Nitric Acid, Protonated	1	¹A₁	1	328
CH₃COO^-	acetate anion	-1	¹A^'	1	240
CH₃COO^-	acetate anion	-1		2	28
CH₃NO₂	Methane, nitro-	0	¹A^'	1	611
NH₂COOH	Carbamic acid	0	¹A^'	1	428
NH₂COOH	Carbamic acid	0	¹A	2	422
CH₃ONO	Methyl nitrite	0	¹A^'	1	315
H₃BO₃	Boric acid	0	¹A^'	1	258
H₃CO₃⁺	carbonic acid, protonated	1	¹A^'	1	330
CH₂CHCHO	Acrolein	0	¹A^'	1	624
C₃H₄O	2-Propyn-1-ol	0	¹A^'	1	131
C₃H₄O	Cyclopropanone	0	¹A₁	1	316
C₃H₄O	Methylketene	0	¹A^'	1	135
C₃H₄O	allenol	0	¹A^'	1	275
NH₂CONH₂	Urea	0	¹A	1	453
NH₂CONH₂	Urea	0	¹A^'	2	353
NH₂CONH₂	Urea	0	¹A₁	3	478
NH₂CONH₂⁺	Urea cation	1	²A₂	1	81
CH₃COOH	Acetic acid	0	¹A^'	1	305
CH₃OCHO	methyl formate	0	¹A^'	1	303
CHOCH₂OH	hydroxy acetaldehyde	0	¹A^'	1	306
C₂H₄O₂	1,3-dioxetane	0	¹A_g	1	256
C₂H₄O₂	1,3-dioxetane	0		2	27
NH₃COOH⁺	protonated Carbamic acid	1	¹A^'	1	454
NH₂COOH₂⁺	Carbamic acid, O-protonated	1	¹A	1	459
HCOOHH₂O	Formic acid water dimer	0	¹A	1	208
H₂OHCOOH	Water formic acid dimer 1	0	¹A	1	200
H₂OHCOOH	Water formic acid dimer 2	0	¹A	1	206
HOCH₂OOH	hydroxy methyl peroxide	0	¹A	1	49
CH₃COCH₂	Acetonyl radical	0	²A^"	1	460
CH₃CONH₂	Acetamide	0	¹A^'	1	307
CH₃CHNOH	Acetaldoxime	0	¹A^'	1	326
CH₃CHNOH	Acetaldoxime	0	¹A^'	2	451
HCONHCH₃	N-methylformamide	0	¹A^'	1	454
HCONHCH₃	N-methylformamide	0	¹A^'	3	441
C₂H₅OO	ethylperoxy radical	0	²A^'	1	297
CH₅N₂O⁺	urea, N-protonated	1	¹A^'	1	454
H₂NCOHNH₂⁺	urea, protonated	1	¹A^'	1	454
CH₃COCH₃^-	acetone anion	-1	²A^'	1	400
CH₃COCH₃	Acetone	0	¹A₁	1	526
CH₃COCH₃	Acetone	0	¹A	2	35
CH₃COCH₃	Acetone	0	³A^"	1	60
C₃H₆O	Propylene oxide	0	¹A	1	296
C₃H₆O	2-Propen-1-ol	0	¹A	1	421
C₃H₆O	2-Propen-1-ol	0	¹A^'	2	31
CH₃CH₂CHO	Propanal	0	¹A^'	1	671
C₃H₆O	Oxetane	0	¹A₁	1	449
C₃H₆O	Oxetane	0	¹A^'	2	428
C₃H₅OH	Cyclopropanol	0	¹A	1	460
C₃H₆O	Acetone enol	0	¹A^'	1	497
C₂H₆O₂	1,2-Ethanediol	0	¹A_g	1	272
CH₃OOCH₃	dimethylperoxide	0	¹A_g	1	258
CH₃OOCH₃	dimethylperoxide	0	¹A	2	79
HOCH₂CH₂NH₂	monoethanolamine	0	¹A^'	1	34
HOCH₂CH₂NH₂	monoethanolamine	0	¹A	2	34
HOCH₂CH₂NH₂	monoethanolamine	0	¹A	3	400
CH₃CHOHCH₃	Isopropyl alcohol	0	¹A	1	296
C₃H₇OH	1-Propanol	0	¹A^'	1	274
CH₃OC₂H₅	Ethane, methoxy-	0	¹A^'	1	459
H₂OCH₃OCH₃	water dimethylether dimer	0	¹A	1	178
C₂F₂	difluoroacetylene	0	¹Σ_g	1	300
CF₂O	Carbonic difluoride	0	¹A₁	1	763
BF₃^-	Borane, trifluoro- anion	-1	²A₁	1	278
BF₃^-	Borane, trifluoro- anion	-1	²A₁	2	303
BF₃	Borane, trifluoro-	0	¹A^'	1	890
BF₃⁺	boron trifluoride cation	1	²A₂^'	1	307
BF₃⁺	boron trifluoride cation	1	²B₂	2	425
FNO₂	Nitryl fluoride	0	¹A₁	1	475
N₂F₂	Dinitrogen difluoride, (E)-	0	¹A_g	1	293
N₂F₂	(Z)-Difluorodiazene	0	¹A₁	1	311
FONO	Nitrosyl hypofluorite	0	¹A^'	1	475
CF₃^-	Trifluoromethyl anion	-1	¹A₁	1	485
CF₃	Trifluoromethyl radical	0	²A₁	1	312
CF₃⁺	Trifluoromethyl cation	1	¹A₁^'	1	486
FOOF	Perfluoroperoxide	0	¹A	1	331
NF₃^-	Nitrogen trifluoride anion	-1	²A₁	1	327
NF₃^-	Nitrogen trifluoride anion	-1	²A	2	290
NF₃	Nitrogen trifluoride	0	¹A₁	1	695
NF₃⁺	Nitrogen trifluoride cation	1	²A₁	1	324
CHF₃	Methane, trifluoro-	0	¹A₁	1	754
NF₃H⁺	protonated nitrogen trifluoride	1	¹A₁	1	474
CH₂CF₂	Ethene, 1,1-difluoro-	0	¹A₁	1	311
C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	0	¹A₁	1	273
C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	0	¹A_g	1	269
CH₃COF	Acetyl fluoride	0	¹A^'	1	311
CH₃CHF₂	Ethane, 1,1-difluoro-	0	¹A^'	1	619
C₂H₄F₂	1,2-difluoroethane	0	¹A_g	1	654
C₂H₄F₂	1,2-difluoroethane	0	¹A	2	643
CH₃CHFCH₃	2-Fluoropropane	0	¹A^'	1	555
CH₂FCH₂CH₃	1-Fluoropropane	0	¹A^'	1	495
AlF₃	Aluminum trifluoride	0	¹A₁^'	1	916
Al(CH₃)₃	trimethyl aluminum	0	¹A^'	1	218
SiF₃	Silicon trifluoride radical	0	²A₁	1	495
SiF₃⁺	Silicon trifluoride cation	1	¹A₁^'	1	485
SiH(CH₃)₃	trimethylsilane	0	¹A₁	1	65
PF₃	Phosphorus trifluoride	0	¹A₁	1	299
P₄	Phosphorus tetramer	0	¹A₁	1	287
P(CH₃)₃	trimethylphosphine	0	¹A₁	1	404
SO₃^-	Sulfur trioxide anion	-1	²A₁	1	297
SO₃^-	Sulfur trioxide anion	-1	²A₂^"	2	291
SO₃	Sulfur trioxide	0	¹A₁^'	1	797
SO₃⁺	Sulfur trioxide cation	1	²A₂^'	1	311
F₂SO	Thionyl Fluoride	0	¹A^'	1	413
SF₃	Sulfur trifluoride	0	²A^'	1	475
SF₃	Sulfur trifluoride	0	²B₁	2	27
S₂N₂	Disulfur dinitride	0	¹A_G	1	744
FSSF	Difluorodisulfane	0	¹A	1	309
S₂F₂	Thio-thionyl fluoride	0	¹A^'	1	328
HSO₃	Hydroxysulfonyl radical	0	²A	1	302
H₂SO₃	Sulfurous acid	0	¹A^'	1	36
H₂SO₃	Sulfurous acid	0	¹A^'	2	411
NH₂CSNH₂	Thiourea	0	¹A	1	269
C₃H₆S	Thietane	0	¹A^'	1	291
C₃H₆S	Thiirane, methyl-	0	¹A	1	275
CH₃CSCH₃	Thioacetone	0	¹A₁	1	349
CH₃SOCH₃	Dimethyl sulfoxide	0	¹A^'	1	458
CH₂SHCH₂SH	1,2-Ethanedithiol	0	¹A_g	1	261
CH₃SSCH₃	Disulfide, dimethyl	0	¹A	1	291
CH₃CHSHCH₃	2-Propanethiol	0	¹A^'	1	252
C₃H₇SH	1-Propanethiol	0	¹A^'	1	252
CH₃SCH₂CH₃	Ethane, (methylthio)-	0	¹A^'	1	239
COFCl	Carbonic chloride fluoride	0	¹A^'	1	301
ClNO₂	Nitryl chloride	0	¹A₁	1	294
ClONO	chlorine nitrite	0	¹A^'	1	454
ClO₃^-	chlorate anion	-1	¹A₁	1	240
ClO₂F	Chloryl fluoride	0	¹A^'	1	719
ClF₃	Chlorine trifluoride	0	¹A₁^'	1	521
ClF₃	Chlorine trifluoride	0	¹A₁	2	626
C₂Cl₂	dichloroacetylene	0	¹Σ_g	1	268
C₂Cl₂⁺	dichloroacetylene cation	1	²Π_U	1	321
CCl₂O	Phosgene	0	¹A₁	1	293
AlF₂Cl	Aluminum chloride difluoride	0	¹A₁	1	270
ClOOCl	Dichlorine dioxide	0	¹A	1	458
Na₂Cl₂	Disodium dichloride	0	¹A_g	1	237
Cl₂CS	Thiophosgene	0	¹A₁	1	387
BCl₃	Borane, trichloro-	0	¹A₁^'	1	693
AlFCl₂	Aluminum dichloride fluoride	0	¹A₁	1	273
CCl₃^-	Trichloromethyl anion	-1	¹A₁	1	294
CCl₃	Trichloromethyl radical	0	²A₁	1	257
CCl₃⁺	Trichloromethyl cation	1	¹A₁^'	1	316
SOCl₂	thionyl chloride	0	¹A^'	1	299
NCl₃	nitrogen trichloride	0	¹A₁	1	573
AlCl₃	Aluminum trichloride	0	¹A₁^'	1	276
SiCl₃	trichlorosilyl radical	0	²A₁	1	257
SiCl₃⁺	trichlorosilyl cation	1	¹A₁^'	1	286
PCl₃	Phosphorus trichloride	0	¹A₁	1	299
ClSSCl	Disulfur dichloride	0	¹A	1	256
CHF₂Cl	difluorochloromethane	0	¹A^'	1	273
HClO₃	Chloric Acid	0	¹A^'	1	550
HClO₃	Chloric Acid	0	¹A	2	600
CHFCl₂	fluorodichloromethane	0	¹A^'	1	291
CHCl₃	Chloroform	0	¹A₁	1	512
CDCl₃	trichloromethane-d	0	¹A₁	1	352
SiHCl₃	Trichlorosilane	0	¹A₁	1	292
CHFCHClz	(Z)-1-Chloro-2-fluoroethene	0	¹A^'	1	498
CHFCHCl	(E)-1-chloro-2-fluoroethene	0	¹A^'	1	497
C₂H₂ClF	1-chloro-1-fluoroethylene	0	¹A^'	1	499
CH₂CCl₂	Ethene, 1,1-dichloro-	0	¹A₁	1	294
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	0	¹A₁	1	294
CHClCHCl	Ethene, 1,2-dichloro-, (E)-	0	¹A_g	1	272
CH₃COCl	Acetyl Chloride	0	¹A^'	1	293
CH₂ClCHO	chloroacetaldehyde	0	¹A	1	265
CH₂ClCHO	chloroacetaldehyde	0	¹A^'	2	258
CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	0	¹A^'	1	451
CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	0	¹A	2	445
CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	0	¹A	1	260
CH₃CHCl₂	Ethane, 1,1-dichloro-	0	¹A^'	1	286
CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	0	¹A_g	1	262
CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	0	¹A	2	409
C₃H₅Cl	1-Propene, 3-chloro-	0	¹A	1	261
C₃H₅Cl	1-chloro-1-propene(Z)	0	¹A^'	1	282
C₃H₅Cl	1-chloro-1-propene(E)	0	¹A^'	1	283
CH₂ClCH₂OH	2-Chloroethanol	0	¹A^'	1	453
CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	1	¹A	1	453
CH₃CHClCH₃	Propane, 2-chloro-	0	¹A^'	1	531
CH₂ClCH₂CH₃	Propane, 1-chloro-	0	¹A^'	1	246
CH₂ClCH₂CH₃	Propane, 1-chloro-	0	¹A	2	226
ScF₃	Scandium trifluoride	0	¹A₁^'	1	390
GaF₃	Gallium trifluoride	0	¹A₁^'	1	635
GaCl₃	Gallium trichloride	0	¹A₁^'	1	560
AsF₃	Arsenic trifluoride	0	¹A₁	1	270
AsCl₃	Arsenous trichloride	0	¹A₁	1	445
As₄	Arsenic tetramer	0	¹A₁	1	653
As(CH₃)₃	trimethyl arsine	0	¹A₁	1	209
SeO₃	selenium trioxide	0	¹A₁^'	1	342
SeO₃	selenium trioxide	0	¹A₁	2	37
SeOCl₂	selenium oxychloride	0	¹A^'	1	237
BrONO	Bromine nitrite	0	¹A^'	1	278
BrONO	Bromine nitrite	0	¹A^'	2	45
BrF₃	Bromine trifluoride	0	¹A₁	1	264
COBr₂	Carbonic dibromide	0	¹A₁	1	275
BBr₃	Boron tribromide	0	¹A₁^'	1	347
NBr₃	Nitrogen Tribromide	0	¹A₁	1	653
PBr₃	Phosphorus tribromide	0	¹A₁	1	361
CHBrF₂	Methane, bromodifluoro-	0	¹A^'	1	656
CHFClBr	fluorochlorobromomethane	0	¹A	1	558
CHBrCl₂	Methane, bromodichloro-	0	¹A^'	1	652
CHClBr₂	Methane, dibromochloro-	0	¹A^'	1	292
CHBr₃	bromoform	0	¹A₁	1	278
CH₂BrCH₂Br	Ethane, 1,2-dibromo-	0	¹A_g	1	558
CH₂BrCH₂Br	Ethane, 1,2-dibromo-	0	¹A	2	509
CH₃CHBrCH₃	i-propyl bromide	0	¹A^'	1	276
CH₃CH₂CH₂Br	n-propyl bromide	0	¹A^'	1	276
C₅H₅	cyclopentadienyl radical	0	²E₁^"	1	192
C₅H₅	cyclopentadienyl radical	0	²B₁	2	345
C₅H₅^-	cylopentadienyl anion	-1	¹A₁^'	1	261
C₅H₆	1-Buten-3-yne, 2-methyl-	0	¹A^'	1	244
C₅H₆	1,3-Cyclopentadiene	0	¹A₁	1	276
C₅H₆	3-Penten-1-yne, (Z)-	0	¹A^'	1	248
C₅H₆	3-Penten-1-yne, (E)-	0	¹A^'	1	243
C₅H₆	Bicyclo[2.1.0]pent-2-ene	0	¹A^'	1	265
C₅H₆	Cyclopropylacetylene	0	¹A^'	1	259
C₅H₆	Propellane	0	¹A₁	1	509
C₅H₇	cyclopentenyl radical	0	²A₂	1	298
C₅H₇	1,3-pentadienyl radical	0	²B₁	1	69
C₅H₈	1,3-Butadiene, 2-methyl-	0	¹A^'	1	240
C₅H₈	Cyclopentene	0	¹A^'	1	267
C₅H₈	1,4-Pentadiene	0	¹A	1	271
C₅H₈	1,2-Pentadiene	0	¹A^'	1	243
C₅H₈	2,3-Pentadiene	0	¹A	1	238
C₅H₈	1,2-Butadiene, 3-methyl-	0	¹A₁	1	249
C₅H₈	1-pentyne	0	¹A^'	1	287
C₅H₈	Ethenylcyclopropane	0	¹A^'	1	420
C₅H₈	Cyclobutane, methylene-	0	¹A^'	1	269
C₅H₈	1,3-Pentadiene, (Z)-	0	¹A^'	1	331
C₅H₈	1,3-Pentadiene, (E)-	0	¹A^'	1	252
C₅H₈	Spiropentane	0	¹A₁	1	254
C₅H₈	Bicyclo[2.1.0]pentane	0	¹A^'	1	279
CH₂CHCH₂CH₂CH₃	1-pentene	0	¹A	1	234
CH₂CHCH₂CH₂CH₃	1-pentene	0	¹A	2	237
C₅H₁₀	Cyclopentane	0	¹A	1	237
C₅H₁₀	2-Butene, 2-methyl-	0	¹A^'	1	249
C₅H₁₀	1-Butene, 2-methyl-	0	¹A	1	243
C₅H₁₀	2-Pentene, (Z)-	0	¹A	1	241
C₅H₁₀	2-Pentene, (E)-	0	¹A^'	1	237
C₅H₁₀	Cyclopropane, 1,1-dimethyl-	0	¹A₁	1	262
C₅H₁₁	2-Methylbut-2-yl radical	0	¹A	1	245
C₅H₁₂	Butane, 2-methyl-	0	¹A	1	249
C₅H₁₂	Pentane	0	¹A₁	1	259
C₅H₁₂	Propane, 2,2-dimethyl-	0	¹A₁	1	248
C₃H₂N₂	Malononitrile	0	¹A₁	1	291
CH₂N₄	1H-Tetrazole	0	¹A^'	1	411
C₃H₃N₂^-	imidizolyl anion	-1	¹A₁	1	407
C₃H₃N₂	imidazolyl radical	0	²B₁	1	426
C₂H₃N₃	1H-1,2,4-Triazole	0	¹A^'	1	5
C₄H₄N^-	pyrrolide anion	-1	¹A₁	1	406
C₄H₄N	pyrrolide radical	0	²A₂	1	432
C₃H₄N₂	1H-Pyrazole	0	¹A^'	1	253
C₃H₄N₂	1H-Imidazole	0	¹A^'	1	513
C₃H₄N₂	4H-Imidazole	0	¹A^'	1	474
C₃H₄N₂	2H-Imidazole	0	¹A₁	1	495
C₄H₅N	Pyrrole	0	¹A₁	1	558
C₄H₅N	(E)-2-Butenenitrile	0	¹A^'	1	249
C₄H₅N	(Z)-2-Butenenitrile	0	¹A^'	1	259
C₄H₅N	Cyclopropanecarbonitrile	0	¹A^'	1	256
C₄H₅N	3H-pyrrole	0	¹A^'	1	42
C₄H₅N	2H-pyrrole	0	¹A^'	1	43
C₄H₆N⁺	pyrrole, protonated	1	¹A₁	1	457
C₄H₆N⁺	pyrrole, beta-protonated	1	¹A^'	1	443
C₄H₆N⁺	pyrrole, alpha-protonated	1	¹A^'	1	455
C₃H₆N₂	3-Aminopropionitrile	0	¹A^'	1	249
CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	0	¹A^'	1	410
CH₃CH₂CH₂CN	Butanenitrile	0	¹A^'	1	414
C₄H₉N	Pyrrolidine	0	¹A^'	1	271
C₄H₉N	Cyclobutylamine	0	¹A^'	1	243
C₃H₁₀N₂	1,2-Diaminopropane	0	¹A	1	241
C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	0	¹A	1	104
C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	0	¹A	1	236
C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	0	¹A^'	1	255
NH(C₂H₅)₂	diethylamine	0	¹A^'	1	437
CH₃C(NH₂)HCH₂CH₃	2-Butanamine	0	¹A	1	242
NC₄H₁₂⁺	tetramethyl ammonium cation	1	¹A₁	1	356
C₃O₂	Carbon suboxide	0	¹Σ_G	1	681
C₃O₂	Carbon suboxide	0	¹A₁	2	44
C₃O₂⁺	Carbon suboxide cation	1	²Π_U	1	330
BeCO₃	Beryllium Carbonate	0	¹A₁	1	457
N₂O₃	Dinitrogen trioxide	0	¹A^'	1	285
ONONO	Nitrosyl nitrite	0	¹A₁	1	377
HOONO₂	peroxy nitric acid	0	¹A	1	359
C₃H₂O₂	Propiolic acid	0	¹A^'	1	363
CHOCOOH	oxo acetic acid	0	¹A^'	1	286
C₃H₃NO	Isoxazole	0	¹A^'	1	592
C₃H₃NO	Oxazole	0	¹A^'	1	413
CH₃C(O)OO	acetyl peroxy radical	0	¹A^'	1	53
CH₃NO₃	Methyl nitrate	0	¹A^'	1	262
C₄H₄O	Furan	0	¹A₁	1	503
C₄H₄O⁺	Furan cation	1	¹A₁	1	60
CH₃COCCH	3-butyn-2-one	0	¹A^'	1	505
C₃H₄O₂	β–Propiolactone	0	¹A^'	1	269
C₃H₄O₂	Methyl glyoxal	0	¹A^'	1	341
C₃H₄O₂	2-Propenoic acid	0	¹A^'	1	253
C₃H₄O₂	propanedial	0	¹A	1	236
C₃H₄O₂	propenalol	0	¹A^'	1	237
HOCHCCHOH	allenediol	0	¹A	1	339
HOCH₂COOH	Hydroxyacetic acid	0	¹A	1	276
HOCH₂COOH	Hydroxyacetic acid	0	¹A	2	30
C₂H₄O₃	trioxolane124	0	¹A	1	220
C₂H₄O₃	1,2,3-trioxolane	0	¹A^'	1	365
CH₂CHCONH₂	Acrylamide	0	¹A	1	243
CH₃OCH₂CN	Methoxyacetonitrile	0	¹A^'	1	449
CH₃OCH₂CN	Methoxyacetonitrile	0	¹A	2	464
H₂NCH₂COOH	Glycine	0	¹A^'	1	262
CH₂CHOCHCH₂	Vinyl ether	0	¹A₁	1	248
CH₂CHOCHCH₂	Vinyl ether	0	¹A	2	326
C₄H₆O	Cyclobutanone	0	¹A₁	1	270
C₄H₆O	Furan, 2,3-dihydro-	0	¹A	1	240
C₄H₆O	Furan, 2,5-dihydro-	0	¹A₁	1	230
CHOCHCHCH₃	2-Butenal	0	¹A^'	1	262
C₄H₆O	cis-2-butenal	0	¹A	1	243
CH₃CH₂COOH	Propanoic Acid	0	¹A^'	1	360
CH₃COOCH₃	methyl acetate	0	¹A^'	1	295
HCOOC₂H₅	Ethyl formate	0	¹A^'	1	503
C₂H₆N₂O	Urea, methyl-	0	¹A	1	238
C₃H₆O₂	1,3-Dioxolane	0	¹A	1	144
C₃H₆O₂	1,3-Dioxolane	0	¹A^'	2	28
C₃H₆O₂	1,3-Dioxolane	0	¹A	3	153
C₃H₇NO	dimethylformamide	0	¹A^'	1	255
C₃H₇NO	dimethylformamide	0	¹A	2	42
C₃H₇NO	dimethylformamide	0	¹A^'	3	22
C₃H₇NO	Propanamide	0	¹A^'	1	240
CHOCH(CH₃)CH₃	Propanal, 2-methyl-	0	¹A^'	1	241
CH₃COCH₂CH₃	2-Butanone	0	¹A^'	1	107
CH₃COCH₂CH₃	2-Butanone	0	¹A	2	186
C₂H₃OC₂H₅	Ethene, ethoxy-	0	¹A	1	239
C₄H₈O	Furan, tetrahydro-	0	¹A	1	15
CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	0	¹A	1	235
CHOCH₂CH₂CH₃	Butanal	0	¹A^'	1	246
C₄H₈O	Cyclobutanol	0	¹A^'	1	276
C₃H₈O₂	Propylene glycol	0	¹A	1	237
C₃H₈O₂	Methane, dimethoxy-	0	¹A	1	161
C₃H₈O₂	Methane, dimethoxy-	0	¹A₁	2	151
C₃H₈O₂	1,3-Propanediol	0	¹A₁	1	237
C₃H₈O₂	1,3-Propanediol	0	¹A	2	52
C₃H₈O₂	Hydroperoxide, 1-methylethyl	0	¹A	1	241
C₄H₁₀O	Ethoxy ethane	0	¹A₁	1	247
C₄H₁₀O	1-Butanol	0	¹A^'	1	377
C₄H₁₀O	1-Butanol	0	¹A	2	34
C₄H₁₀O⁺	1-Butanol cation	1	¹A^'	1	19
C₄H₁₀O	Ethanol, 1,1-dimethyl-	0	¹A^'	1	102
C₄H₁₀O	Ethanol, 1,1-dimethyl-	0	¹A	2	189
C₄H₁₀O	1-Propanol, 2-methyl-	0	¹A	1	272
C₄H₁₀O	Methyl propyl ether	0	¹A	1	527
C₄H₁₀O	Methyl propyl ether	0	¹A	2	5
C₄H₁₀O	Propane, 2-methoxy-	0	¹A^'	1	237
C₄H₁₀O	2-Butanol, (.+/-.)-	0	¹A	1	239
FNO₃	Fluorine nitrate	0	¹A^'	1	263
BF₄^-	tetrafluoroboron anion	-1	¹A₁	1	248
CF₄	Carbon tetrafluoride	0	¹A₁	1	270
F₃NO	Nitrogen trifluoride oxide	0	¹A₁	1	260
C₂HF₃	Trifluoroethylene	0	¹A^'	1	268
C₂HF₃⁺	Trifluoroethylene cation	1	²A^"	1	307
CF₃OH	trifluoromethanol	0	¹A^'	1	356
CH₃CF₃	Ethane, 1,1,1-trifluoro-	0	¹A₁	1	266
CHF₂CH₂F	Ethane, 1,1,2-trifluoro	0	¹A	1	582
CHF₂CH₂F	Ethane, 1,1,2-trifluoro	0	¹A^'	2	483
NH₃BF₃	Amminetrifluoroboron	0	¹A₁	1	473
MgCO₃	Magnesium Carbonate	0	¹A₁	1	455
SiF₄	Silicon tetrafluoride	0	¹A₁	1	254
SiH₃CCl₃	(trichloromethyl)silane	0	¹A₁	1	465
Si(CH₃)₄	tetramethylsilane	0	¹A₁	1	237
PO₄^---	phosphate	-3	¹A₁	1	236
F₃PO	Phosphoryl fluoride	0	¹A₁	1	257
PF₃CH₂	phosphorane, trifluoromethylene-	0	¹A^'	1	434
CF₃PH₂	phosphine, (trifluoromethyl)-	0	¹A^'	1	410
H₃PO₄	Phosphoric Acid	0	¹A	1	295
SO₄^--	sulfate	-2	¹A₁	1	238
SO₂F₂	Sulfuryl fluoride	0	¹A₁	1	325
SF₄	Sulfur tetrafluoride	0	¹A₁	1	705
HSO₄^-	bisulfate anion	-1	¹A^'	1	354
HSO₃F	Fluorosulfonic acid	0	¹A	1	242
H₂SO₄	Sulfuric acid	0	¹A	1	291
C₄H₄S	Thiophene	0	¹A₁	1	253
CH₅N₃S	Hydrazinecarbothioamide	0	¹A	1	226
CH₃SO₂NH₂	methanesulfonamide	0	¹A^'	1	444
CH₂CHSCHCH₂	Divinyl sulfide	0	¹A	1	239
C₄H₆S	Thiophene, 2,3-dihydro-	0	¹A	1	234
C₄H₆S	Thiophene, 2,5-dihydro-	0	¹A₁	1	271
C₂H₆O₂S	Dimethyl sulfone	0	¹A₁	1	607
CH₃SSSCH₃	dimethyl trisulfide	0	¹A	1	265
C₄H₈S	Thiophene, tetrahydro-	0	¹A	1	524
C₃H₈S₂	1,3-Propanedithiol	0	¹A₁	1	239
C(CH₃)₃SH	2-Propanethiol, 2-methyl-	0	¹A^'	1	506
C₂H₅SC₂H₅	Diethyl sulfide	0	¹A₁	1	236
CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	0	¹A	1	228
CH₃CH(SH)CH₂CH₃	2-Butanethiol	0	¹A	1	229
CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	0	¹A	1	217
ClONO₂	Chlorine nitrate	0	¹A^'	1	284
ClO₄^-	perchlorate anion	-1	¹A₁	1	240
CF₃Cl	Methane, chlorotrifluoro-	0	¹A₁	1	688
ClFO₃	Perchloryl fluoride	0	¹A₁	1	249
ClOF₃	Chlorine trifluoride oxide	0	¹A^'	1	446
CF₂Cl₂	difluorodichloromethane	0	¹A₁	1	719
CFCl₃	Trichloromonofluoromethane	0	¹A₁	1	259
SO₂Cl₂	Sulfuryl chloride	0	¹A₁	1	257
CCl₄	Carbon tetrachloride	0	¹A₁	1	503
CCl₄⁺	Carbon tetrachloride cation	1	²T₁	1	18
CCl₄⁺	Carbon tetrachloride cation	1	²B₁	2	10
Cl₃PO	Phosphoryl chloride	0	¹A₁	1	249
SiCl₄	Silane, tetrachloro-	0	¹A₁	1	253
HClO₄	perchloric acid	0	¹A	1	385
CHClCCl₂	Trichloroethylene	0	¹A^'	1	251
CHCl₂CHO	dichloroacetaldehyde	0	¹A	1	268
CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	0	¹A^'	1	283
CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	0	¹A^'	1	49
CH₃CCl₃	Ethane, 1,1,1-trichloro-	0	¹A₁	1	252
CH₂ClCHCl₂	1,1,2-trichloroethane	0	¹A	1	246
SiCl₃CH₃	methyltrichlorosilane	0	¹A₁	1	341
C₃H₅ClO	Oxirane, (chloromethyl)-	0	¹A	1	235
CH₂ClCHClCH₃	Propane, 1,2-dichloro-	0	¹A	1	236
CH₃CCl₂CH₃	Propane, 2,2-dichloro-	0	¹A₁	1	520
SiCl₂(CH₃)₂	dichlorodimethylsilane	0	¹A₁	1	13
CH₂CHCHClCH₃	1-Butene, 3-chloro-	0	¹A	1	231
CH₂ClCHCHCH₃	2-Butene, 1-chloro-	0	¹A^'	1	421
CH₂ClCHCHCH₃	2-Butene, 1-chloro-	0	¹A	2	443
CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	0	¹A	1	232
CH₂CClCH₂CH₃	1-Butene, 2-chloro-	0	¹A^'	1	231
CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	0	¹A^'	1	230
CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	0	¹A^'	1	230
CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	0	¹A^'	1	232
CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	0	¹A	1	229
CH₃CHClCH₂CH₃	Butane, 2-chloro-	0	¹A	1	237
CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	0	¹A^'	1	234
CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	0	¹A₁	1	240
CaCO₃	Calcium Carbonate	0	¹A₁	1	213
CaCO₃	Calcium Carbonate	0	¹A^'	2	28
TiF₄	Titanium tetrafluoride	0	¹A₁	1	414
TiCl₄	Titanium tetrachloride	0	¹A₁	1	207
GeF₄	Germanium tetrafluoride	0	¹A₁	1	576
GeCl₄	Germanium Tetrachloride	0	¹A₁	1	278
H₂SeO₄	Selenic acid	0	¹A	1	334
BrONO₂	Bromine nitrate	0	¹A^'	1	421
CF₃Br	Bromotrifluoromethane	0	¹A₁	1	626
CBrClF₂	Methane, bromochlorodifluoro-	0	¹A^'	1	266
CBrCl₃	Methane, bromotrichloro-	0	¹A₁	1	269
CBr₂F₂	Methane, dibromodifluoro-	0	¹A^'	1	20
CBr₂Cl₂	dibromodichloromethane	0	¹A₁	1	536
CFBr₃	fluorotribromomethane	0	¹A₁	1	430
CBr₃Cl	tribromochloromethane	0	¹A₁	1	524
CBr₄	Carbon tetrabromide	0	¹A₁	1	527
SiBr₄	Silicon tetrabromide	0	¹A₁	1	428
CHBrCF₂	1-Bromo-2,2-difluoroethylene	0	¹A^'	1	49
CH₃CBr₃	1,1,1-tribromoethane	0	¹A₁	1	322
CF₃I	trifluoroiodomethane	0	¹A₁	1	41
C₆H₂	hexatriyne	0	¹Σ_g	1	424
C₆H₄	Benzyne	0	¹A₁	1	262
C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	0	¹A₁	1	240
C₆H₄	(E)-Hexa-1,5-diyne-3-ene	0	¹A_g	1	234
C₆H₅^-	phenyl anion	-1	¹A₁	1	353
C₆H₅	phenyl	0	²A₁	1	265
C₆H₆	Benzene	0	¹A_1g	1	495
C₆H₆⁺	Benzene cation	1	²B_1g	3	7
C₆H₆	Benzvalene	0	¹A₁	1	480
C₆H₆	Hexa-1,5-diene-3-yne	0	¹A_g	1	454
C₆H₆	2,4-Hexadiyne	0	¹A₁^'	1	209
C₆H₆	2,4-Hexadiyne	0	¹A_1G	2	28
C₆H₆	2,4-Hexadiyne	0	¹A₁	3	2
C₆H₆	Trimethylenecycopropane	0	¹A^'	1	395
C₆H₆	1,2,4,5-Hexatetraene	0	¹A_g	1	536
C₆H₆	Fulvene	0	¹A₁	1	249
C₆H₇⁺	benzene, protonated	1	¹A₁	1	449
C₆H₈	1,3-Cyclohexadiene	0	¹A	1	14
C₆H₈	1,4-Cyclohexadiene	0	¹A_g	1	254
C₆H₈	Bicyclo[3.1.0]hex-2-ene	0	¹A	1	227
C₆H₈	(E)-hexa-1,3,5-triene	0	¹A_g	1	226
C₆H₈	Bicyclo[2.1.1]hex-2-ene	0	¹A₁	1	223
C₆H₈	3-Methylenecyclopentene	0	¹A	1	222
C₆H₈	(Z)-hexa-1,3,5-triene	0	¹A₁	1	230
C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	0	¹A_g	1	259
C₆H₈	(Z)-hexa-2,3,4-triene	0	¹A₁	1	221
C₆H₈	(E)-hexa-2,3,4-triene	0	¹A^'	1	444
C₆H₁₀	cyclohexene	0	¹A	1	229
C₆H₁₀	1,5-Hexadiene	0	¹A_g	1	426
C₆H₁₀	1-Hexyne	0	¹A^'	1	227
C₆H₁₀	Cyclopentene, 1-methyl-	0	¹A	1	223
C₆H₁₀	2-Hexyne	0	¹A^'	1	222
C₆H₁₀	1-Butyne, 3,3-dimethyl-	0	¹A₁	1	226
C₆H₁₀	3-Hexyne	0	¹A₁	1	472
C₆H₁₀	3-Hexyne	0	¹A	2	8
C₆H₁₀	Cyclopentene, 3-methyl-	0	¹A	1	228
C₆H₁₀	Cyclopentene, 4-methyl-	0	¹A	1	225
C₆H₁₀	2,4-Hexadiene, (E,Z)-	0	¹A^'	1	224
C₆H₁₀	2,4-Hexadiene, (E,E)-	0	¹A_g	1	226
C₆H₁₀	2,4-Hexadiene, (Z,Z)-	0	¹A^'	1	222
C₆H₁₀	1,4-Hexadiene, (Z)-	0	¹A	1	226
C₆H₁₀	1,4-Hexadiene, (E)-	0	¹A	1	227
C₆H₁₀	1,3-Hexadiene, (Z)-	0	¹A^'	1	225
C₆H₁₀	1,3-Hexadiene, (E)-	0	¹A^'	1	225
C₆H₁₀	Bicyclo[3.1.0]hexane	0	¹A^'	1	264
C₆H₁₂	Cyclopentane, methyl-	0	¹A	1	222
C₆H₁₂	Cyclohexane	0	¹A_1g	1	237
C₆H₁₂	Cyclohexane	0	¹A	2	252
C₆H₁₂	2,3-dimethylbut-1-ene	0	¹A^'	1	390
C₆H₁₂	2,3-dimethyl-but-2-ene	0	¹A	1	10
C₆H₁₂	hex-1-ene	0	¹A^'	1	425
C₆H₁₂	(E)-3-methylpent-2-ene	0	¹A	1	224
C₆H₁₂	3-methylenepentane	0	¹A	1	103
C₆H₁₂	(Z)-3-methylpent-2-ene	0	¹A	1	218
C₆H₁₂	cis-1,3-dimethylcyclobutane	0	¹A₁	1	60
C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	0	¹A_g	1	65
C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	0	¹A^'	2	296
C₆H₁₂	(E)-2-Hexene	0	¹A^'	1	41
C₆H₁₂	(E)-2-Hexene	0	¹A	2	228
C₆H₁₂	(E)-2-Hexene	0	¹A^'	3	13
C₆H₁₂	Ethylcyclobutane	0	¹A	1	222
C₆H₁₂	(Z)-hex-3-ene	0	¹A	1	367
C₆H₁₂	(Z)-hex-2-ene	0	¹A	1	34
C₆H₁₂	(Z)-hex-2-ene	0	¹A	2	279
C₆H₁₂	(E)-hex-3-ene	0	¹A_G	1	346
C₆H₁₂	cis-1,2-dimethylcyclobutane	0	¹A^'	1	60
C₆H₁₂	cis-1,2-dimethylcyclobutane	0	¹A	2	29
C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	0	¹A	1	60
C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	0	¹A₁	1	1
C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	0	¹A^'	2	236
C₆H₁₄	Butane, 2,2-dimethyl-	0	¹A^'	1	231
C₆H₁₄	Butane, 2,3-dimethyl-	0	¹A_g	1	266
C₆H₁₄	Pentane, 3-methyl-	0	¹A^'	1	233
C₆H₁₄	Pentane, 2-methyl-	0	¹A	1	233
C₆H₁₄	Hexane	0	¹A_g	1	230
C₄N₂	2-Butynedinitrile	0	¹Σ_g	1	246
C₄H₂N₂	Fumaronitrile	0	¹A_g	1	422
C₂H₂N₄	sym-tetrazine	0	¹A_g	1	259
C₃H₃N₃	1,3,5-Triazine	0	¹A₁^'	1	213
CH₃N₅	5-Aminotetrazole	0	¹A	1	224
C₄H₄N₂	Succinonitrile	0	¹A_g	1	243
C₄H₄N₂	Pyridazine	0	¹A₁	1	245
C₄H₄N₂	1,3-Diazine	0	¹A₁	1	237
C₄H₄N₂	Pyrazine	0	¹A_g	1	290
C₂H₄N₄	1H-Tetrazole, 5-methyl-	0	¹A^'	1	231
C₂H₄N₄	1H-Tetrazole, 1-methyl-	0	¹A^'	1	207
C₂H₄N₄	2H-Tetrazole, 2-methyl-	0	¹A	1	224
C₅H₅N	Pyridine	0	¹A₁	1	254
C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	0	¹A^'	1	241
B₃N₃H₆	borazine	0	¹A₁^'	1	257
C₅H₆N⁺	Pyridinium	1	¹A₁	1	437
C₄H₆N₂	1H-Imidazole, 2-methyl-	0	¹A^'	1	222
C₅H₇N	1H-Pyrrole, 1-methyl-	0	¹A	1	219
C₅H₇N	Cyclobutanecarbonitrile	0	¹A^'	1	245
C₅H₇N	(E)-3-Pentenenitrile	0	¹A	1	229
C₅H₇N	(Z)-2-Pentenenitrile	0	¹A	1	225
C₅H₇N	(E)-2-Pentenenitrile	0	¹A^'	1	226
C₅H₉N	Pentanenitrile	0	¹A^'	1	226
C₅H₉N	Propanenitrile, 2,2-dimethyl-	0	¹A₁	1	233
C₅H₉N	1,2,3,6-Tetrahydropyridine	0	¹A	1	217
C₅H₉N	Butanenitrile, 2-methyl-	0	¹A	1	225
C₅H₁₁N	Piperidine	0	¹A^'	1	198
C₅H₁₁N	Piperidine	0	¹A^'	2	224
C₅H₁₁N	Cyclopentanamine	0	¹A^'	1	225
C₄H₁₂N₂	2-Methyl-1,2-propanediamine	0	¹A^'	1	223
C₄H₁₂N₂	1,2-Butanediamine	0	¹A	1	222
Li₂CO₃	Lithium Carbonate	0	¹A₁	1	18
C₂O₄^--	oxalate anion	-2	¹A_g	1	85
C₂O₄^--	oxalate anion	-2	¹A₁	2	250
N₂O₄	Dinitrogen tetroxide	0	¹A_g	1	497
C₂H₂O₄	Oxalic Acid	0	¹A_g	1	447
C₂H₃NO₃	Oxamic acid	0	¹A^'	1	259
C₂H₃NO₃	Oxamic acid	0	¹A^'	2	230
C₄H₄O₂	2-Oxetanone, 4-methylene-	0	¹A	1	220
C₂H₄CO₃	Ethylene carbonate	0	¹A₁	1	402
C₂H₄CO₃	Ethylene carbonate	0	¹A	2	394
C₂H₄N₂O₂	Oxalamide	0	¹A_g	1	259
C₂H₄O₄	Formic acid dimer	0	¹A_G	1	369
C₄H₅NO	Isoxazole, 5-methyl-	0	¹A	1	223
C₄H₅NO	3-Methylisoxazole	0	¹A	1	224
C₂H₅NO₃	Nitric acid, ethyl ester	0	¹A^'	1	356
C₅H₆O	2-methylfuran	0	¹A	1	36
C₅H₆O	2-methylfuran	0	¹A^'	2	301
C₅H₆O	3-Methylfuran	0	¹A^'	1	311
C₄H₆O₂	2-Propenoic acid, methyl ester	0	¹A	1	217
C₄H₆O₂	γ–Butyrolactone	0	¹A	1	509
C₄H₆O₂	Crotonic Acid	0	¹A^'	1	307
C₄H₆O₂	2,3-Butanedione	0	¹A_g	1	252
C₄H₆O₂	2,3-Butanedione	0	¹A	2	50
C₄H₆O₂	2,3-Butanedione	0	¹A_g	3	48
C₃H₆O₃	1,3,5-Trioxane	0	¹A₁	1	585
C₂H₆N₂O₂	Dimethylnitroamine	0	¹A	1	220
C₂H₆N₂O₂	(E)-Azodioxymethane	0	¹A_g	1	237
C₂H₆N₂O₂	(E)-Azodioxymethane	0	¹A_G	2	30
C₄H₇NO	Methacrylamide	0	¹A	1	222
C₄H₇NO	2-Pyrrolidinone	0	¹A	1	256
C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	0	¹A^'	1	228
C₄H₇NO	Ethoxyacetonitrile	0	¹A^'	1	333
HCONH₂CN₂H₄	formamide aminomethanimine dimer	0	¹A	1	164
NH₂COOC₂H₅	Urethane	0	¹A	1	227
CH₃CH(NH₂)COOH	Alanine	0	¹A	1	232
NH₂CH₂CH₂COOH	β–alanine	0	¹A	1	233
CH₃NHCH₂COOH	Sarcosine	0	¹A	1	234
CH₃CH(CH₃)ONO	Isopropyl nitrite	0	¹A	1	221
C₃H₇ONO	Propyl nitrite	0	¹A^'	1	247
C₃H₇ONO	Propyl nitrite	0	¹A	2	293
C₅H₈O	2H-Pyran, 3,4-dihydro-	0	¹A	1	227
C₅H₈O	Cyclopentanone	0	¹A	1	411
C₅H₈O	Methyl cyclopropyl ketone	0	¹A^'	1	393
C₅H₈O	Furan, 2,3-dihydro-5-methyl-	0	¹A	1	225
NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	0	¹A	1	458
C₄H₈O₂	1,4-Dioxane	0	¹A_g	1	229
C₄H₈O₂	Ethyl acetate	0	¹A^'	1	533
C₄H₈O₂	Ethyl acetate	0	¹A^'	2	7
C₄H₈O₂	1,3-Dioxolane, 2-methyl-	0	¹A	1	222
C₄H₈O₂	1,3-Dioxane	0	¹A^'	1	263
C₄H₈O₂	1,3-Dioxane	0	¹A	2	2
N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	0	¹A	1	223
NH₂CONHC₂H₅	Urea, ethyl-	0	¹A	1	222
C₄H₈O₂	Ethene, 1,1-dimethoxy-	0	¹A₁	1	226
C₄H₈O₂	Butanoic acid	0	¹A	1	413
C₃H₈O₃	1,2,3-Propanetriol	0	¹A	1	222
C₄H₉NO	Butanamide	0	¹A	1	220
C₄H₉NO	Propanamide, 2-methyl-	0	¹A	1	219
C₅H₁₀O	2-methylbutyraldehyde	0	¹A	1	416
C₅H₁₀O	3-Pentanone	0	¹A₁	1	550
C₅H₁₀O	Cyclopentanol	0	¹A	1	223
C₅H₁₀O	2-Pentanone	0	¹A^'	1	99
C₅H₁₀O	2-Pentanone	0	¹A	2	129
C₅H₁₀O	Pentanal	0	¹A^'	1	232
C₅H₁₀O	2H-Pyran, tetrahydro-	0	¹A^'	1	229
C₅H₁₀O	2-Butanone, 3-methyl-	0	¹A	1	217
C₅H₁₀O	Oxetane, 3,3-dimethyl-	0	¹A^'	1	222
C₄H₁₀O₂	1,3-Butanediol	0	¹A	1	226
C₄H₁₀O₂	1,4-Butanediol	0	¹A_g	1	232
C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	0	¹A_g	1	223
C₄H₁₀O₂	1,1-Dimethoxyethane	0	¹A^'	1	224
C₄H₁₁NO	Diethylhydroxylamine	0	¹A^'	1	224
C₅H₁₂O	1-Pentanol	0	¹A^'	1	225
C₅H₁₂O	1-Butanol, 3-methyl-	0	¹A^'	1	227
C₅H₁₂O	1-Butanol, 2-methyl-	0	¹A	1	224
C₅H₁₂O	3-Pentanol	0	¹A	1	229
C₅H₁₂O	2-Butanol, 3-methyl-	0	¹A	1	223
C₅H₁₂O	Butane, 1-methoxy-	0	¹A^'	1	224
C₅H₁₂O	Propane, 1-ethoxy-	0	¹A^'	1	231
C₅H₁₂O	Propane, 2-methoxy-2-methyl-	0	¹A^'	1	223
C₅H₁₂O	2-Pentanol	0	¹A	1	222
CF₃CN	Acetonitrile, trifluoro-	0	¹A₁	1	242
CF₃CN⁺	Acetonitrile, trifluoro- cation	1	²A^'	1	59
B₂F₄	Diboron tetrafluoride	0	¹A_G	1	168
B₂F₄	Diboron tetrafluoride	0	¹A₁	2	101
B₂F₄	Diboron tetrafluoride	0	¹A	3	48
C₂F₄	Tetrafluoroethylene	0	¹A_g	1	250
C₂F₄⁺	Tetrafluoroethylene cation	1	²B_3u	1	59
CF₃OF	Trifluoromethylhypofluorite	0	¹A^'	1	433
CF₃CHO	trifluoroacetaldehyde	0	¹A^'	1	273
CHF₂CHF₂	1,1,2,2-tetrafluoroethane	0	¹A_G	1	346
CF₃CH₂F	1,1,1,2-tetrafluoroethane	0	¹A^'	1	245
CF₃COOH	trifluoroacetic acid	0	¹A^'	1	334
Na₂CO₃	Sodium Carbonate	0	¹A₁	1	343
PF₅	Phosphorus pentafluoride	0	¹A₁^'	1	582
MgSO₄	Magnesium Sulfate	0	¹A₁	1	463
SF₅	Sulfur pentafluoride	0	²A₁	1	396
SF₅	Sulfur pentafluoride	0	²A^'	2	26
SF₅⁺	pentafluoro sulfur cation	1	¹A₁^'	1	458
C₃H₄O₂S	2H-Thiete-1,1-dioxide	0	¹A^'	1	215
C₂H₄N₂S₂	Ethanedithioamide	0	¹A_G	1	451
C₂H₄N₂S₂	Ethanedithioamide	0	¹A	2	8
C₃H₄S₃	1,3-Dithiolane-2-thione	0	¹A	1	213
C₄H₅NS	4-Methylthiazole	0	¹A	1	211
C₅H₆S	Thiophene, 2-methyl-	0	¹A^'	1	213
C₅H₆S	Thiophene, 3-methyl-	0	¹A^'	1	217
C₄H₆OS	Dihydro-3-(2H)-thiophenone	0	¹A	1	215
C₄H₆OS	Dihydro-2-(3H)-thiophenone	0	¹A	1	215
C₄H₆OS	Vinyl sulfoxide	0	¹A^'	1	244
C₄H₆OS	4,5-dihydrothiophene-3-ol	0	¹A	1	74
C₄H₆OS	2,5-dihydrothiophene-3-ol	0	¹A	1	74
C₄H₆OS	4,5-dihydrothiophene-2-ol	0	¹A	1	74
C₄H₆OS	2,3-dihydrothiophene-2-ol	0	¹A	1	74
CH₆N₄S	Carbonothioic dihydrazide	0	¹A	1	216
C₂H₆O₃S	Sulfurous acid, dimethyl ester	0	¹A^'	1	216
C₃H₆S₃	1,3,5-Trithiane	0	¹A₁	1	446
C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	0	¹A₁	1	212
C₄H₈OS	s-Ethyl thioacetate	0	¹A	1	212
C₃H₈O₂S	(Methylsulfonyl)ethane	0	¹A	1	215
C₅H₁₀S	2H-Thiopyran, tetrahydro-	0	¹A^'	1	245
C₅H₁₀S	Cyclopentanethiol	0	¹A	1	215
C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	0	¹A	1	215
C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	0	¹A	1	213
C₅H₁₀S	3-Ethylthio-1-propene	0	¹A^'	1	212
C₄H₁₀OS	Diethyl sulfoxide	0	¹A	1	206
C₄H₁₀S₂	1,4-Butanedithiol	0	¹A_g	1	215
C₅H₁₂S	1-Pentanethiol	0	¹A^'	1	210
C₅H₁₂S	1-Butanethiol, 3-methyl-	0	¹A^'	1	213
C₅H₁₂S	Butane, 1-(methylthio)-	0	¹A^'	1	210
C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	0	¹A^'	1	159
C₅H₁₂S	2-Butanethiol, 2-methyl-	0	¹A	1	6
C₅H₁₂S	1-Butanethiol, 2-methyl-	0	¹A	1	212
C₅H₁₂S	2-Butanethiol, 3-methyl-	0	¹A	1	213
C₅H₁₂S	Ethyl propyl sulfide	0	¹A^'	1	210
C₅H₁₂S	Propane, 2-(ethylthio)-	0	¹A^'	1	213
C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	0	¹A^'	1	216
ClCOClCO	Oxalyl chloride	0	¹A_G	1	451
ClF₅	chlorinepentafluoride	0	¹A₁	1	244
ClF₅	chlorinepentafluoride	0	¹A₁^'	2	30
CF₂CCl₂	difluorodichloroethylene	0	¹A₁	1	454
CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	0	¹A₁	1	454
CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	0	¹A_G	1	454
B₂Cl₄	Diboron tetrachloride	0	¹A₁	1	440
B₂Cl₄	Diboron tetrachloride	0	¹A	2	30
C₂Cl₄	Tetrachloroethylene	0	¹A_g	1	237
PCl₅	Phosphorus pentachloride	0	¹A₁^'	1	240
CCl₃CHO	trichloroacetaldehyde	0	¹A^'	1	281
CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	0	¹A_G	1	441
CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	0	¹A^'	1	281
CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	0	¹A	1	438
CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	0	¹A^'	1	441
C₄H₃ClO	Furan, 2-chloro	0	¹A^'	1	419
C₄H₃ClO	Furan,3-chloro	0	¹A^'	1	418
C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	0	¹A	1	211
C₃H₅Cl₃	Propane, 1,2,3-trichloro-	0	¹A^'	1	216
C₄H₈Cl₂	1,4-Dichlorobutane	0	¹A_g	1	224
C₄H₈Cl₂	Butane, 1,2-dichloro-	0	¹A	1	213
C₄H₈Cl₂	Butane, 1,3-dichloro-	0	¹A	1	217
C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	0	¹A	1	13
C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	0	¹A_g	1	214
C₄H₉ClO	1-Chloro-2-ethoxyethane	0	¹A^'	1	210
C₅H₁₁Cl	Pentane, 1-chloro-	0	¹A^'	1	222
SOF₄	Sulfur tetrafluoride oxide	0	¹A₁	1	477
AsF₅	Arsenic pentafluoride	0	¹A₁^'	1	260
BrF₅	bromine pentafluoride	0	¹A₁	1	235
C₆H₅CH₂	benzyl radical	0	²B₁	1	246
C₇H₇	cycloheptatrienyl radical	0	²A₂	1	358
C₇H₇	cycloheptatrienyl radical	0	²A^"	2	29
C₇H₇⁺	cycloheptatrienyl cation	1	¹A₁^'	1	476
C₆H₅CH₃	toluene	0	¹A^'	1	231
C₇H₈	Norbornadiene	0	¹A₁	1	246
C₇H₁₂	Norbornane	0	¹A₁	1	258
C₇H₁₄	cycloheptane	0	¹A	1	331
C₇H₁₆	heptane	0	¹A₁	1	234
C₇H₁₆	3-methylhexane	0	¹A	1	184
C₇H₁₆	2-methylhexane	0	¹A	1	230
C₆H₇N	2-Methylpyridine	0	¹A^'	1	55
C₆H₅NH₂	aniline	0	¹A^'	1	205
C₆H₁₃N	cyclohexanamine	0	¹A	1	221
C₆H₁₃N	2-Methylpiperidine	0	¹A	1	212
C₆H₁₅N	triethylamine	0	¹A	1	282
N₂O₅	Dinitrogen pentoxide	0	¹A^'	1	75
N₂O₅	Dinitrogen pentoxide	0		2	75
C₄H₂O₃	Maleic Anhydride	0	¹A₁	1	210
C₅H₄O₂	4-Cyclopentene-1,3-dione	0	¹A₁	1	257
C₅H₄O₂	furfural	0	¹A^'	1	490
C₅H₄O₂	furfural	0	¹A^'	2	496
C₆H₅O	phenoxy radical	0	²B₁	1	237
C₅H₅NO	3-Pyridinol	0	¹A^'	1	101
C₅H₅NO	2-Pyridinol	0	¹A^'	1	106
C₅H₅NO	4-Pyridinol	0	¹A^'	1	106
C₅H₅NO	3(2H)-Pyridinone	0	¹A^'	1	101
C₅H₅NO	3(6H)-Pyridinone	0	¹A^'	1	106
C₅H₅NO	3(4H)-Pyridinone	0	¹A^'	1	106
C₅H₅NO	2(5H)-Pyridinone	0	¹A^'	1	103
C₅H₅NO	2(3H)-Pyridinone	0	¹A	1	106
C₅H₅NO	4(3H)-Pryidinone	0	¹A^'	1	106
C₅H₅NO	4(1H)-Pryidinone	0	¹A^'	1	104
C₅H₅NO	2(1H)-Pyridinone	0	¹A^'	1	107
C₆H₅OH	phenol	0	¹A^'	1	223
C₆H₆O	2,5-Cyclohexadienone	0	¹A₁	1	406
C₆H₆O	2,5-Cyclohexadienone	0	¹A^'	2	1
C₆H₆O	2,4-Cyclohexadienone	0	¹A	1	73
HO₂CCHNH₂CH₂OH	Serine	0	¹A	1	350
C₅H₈O₂	Acetylacetone	0	¹A	1	349
C₆H₁₀O	cyclohexanone	0	¹A^'	1	235
C₆H₁₂O	hexanal	0	¹A^'	1	12
C₃H₇OC₃H₇	di-n-propyl ether	0	¹A₁	1	278
C₃H₇OC₃H₇	di-n-propyl ether	0	¹A	2	285
CF₃COO^-	trifluoro acetate anion	-1	¹A^'	1	454
CF₃COF	trifluoroacetyl fluoride	0	¹A^'	1	409
CF₃CHF₂	pentafluoroethane	0	¹A^'	1	463
C₆H₅F	Fluorobenzene	0	¹A₁	1	236
PF₆^-	Hexafluorophosphate ion	-1	¹A_1G	1	482
PF₆	Hexafluorophosphate neutral	0	²B₂	1	470
SF₆	Sulfur Hexafluoride	0	¹A_1G	1	643
CF₃COCl	trifluoroacetyl chloride	0	¹A^'	1	46
SF₅Cl	sulfur chloropentafluoride	0	¹A₁	1	468
CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	0	¹A	1	49
CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	0	¹A^'	1	49
C₆H₅Cl	chlorobenzene	0	¹A₁	1	247
SeF₆	Selenium hexafluoride	0	¹A_1G	1	390
C₆H₅Br	bromobenzene	0	¹A₁	1	213
C₈H₆	Calicene	0	¹A₁	1	370
C₈H₆	Pentalene	0	¹A_g	1	287
C₆H₅CCH	phenylacetylene	0	¹A₁	1	237
C₈H₆	benzocyclobutadiene	0	¹A₁	1	290
C₆H₅CHCH₂	Styrene	0	¹A^'	1	230
C₈H₈	cubane	0	¹A_1G	1	478
C₈H₈	cyclooctatetraene	0	¹A₁	1	221
C₆H₅CH₂CH₃	Ethylbenzene	0	¹A^'	1	237
CH₃C₆H₄CH₃	paraxylene	0	¹A_g	1	26
CH₃C₆H₄CH₃	meta-xylene	0	¹A^'	1	52
C₈H₁₄	Bicyclo[2.2.2]octane	0	¹A₁^'	1	353
C₈H₁₄	Bicyclo[2.2.2]octane	0	¹A₁	2	225
C₈H₁₆	cyclooctane	0	¹A₁	1	252
C₈H₁₈	Octane	0	¹A_G	1	189
(CH₃)₃CC(CH₃)₃	tetramethylbutane	0	¹A₁	1	342
(CH₃)₃CC(CH₃)₃	tetramethylbutane	0	¹A₁	2	28
C₆H₅CN	phenyl cyanide	0	¹A₁	1	226
C₆H₁₂N₂	Triethylenediamine	0	¹A₁^'	1	249
C₆H₁₂N₂	Triethylenediamine	0	¹A₁	2	239
C₆H₄O₂	parabenzoquinone	0	¹A_g	1	254
C₄H₄N₂O₂	Uracil	0	¹A^'	1	42
C₆H₅NO	nitrosobenzene	0	¹A^'	1	474
C₆H₅CHO	benzaldehyde	0	¹A^'	1	541
C₆H₅OCH₃	Anisole	0	¹A^'	1	236
C₅H₉NO₂	Proline	0	¹A	1	363
C₆H₁₂O₂	Hexanoic acid	0	¹A₁	1	237
C₆H₁₂O₂	Methyl pivalate	0	¹A	1	218
C₄F₄	tetrafluorcyclobutadiene	0	¹A_1G	1	271
C₄F₄	tetrafluorcyclobutadiene	0	¹A_G	2	340
C₂F₆	hexafluoroethane	0	¹A_1g	1	272
C₆H₄F₂	orthodifluorobenzene	0	¹A₁	1	249
C₆H₄F₂	metadifluorobenzene	0	¹A₁	1	10
C₆H₄F₂	1,4-difluorobenzene	0	¹A_g	1	458
S₈	Octasulfur	0	¹A₁	1	241
CF₃CF₂Cl	pentafluorochloroethane	0	¹A^'	1	283
CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	0	¹A_g	1	281
CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	0	¹A^'	1	48
CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	0	¹A	1	203
C₂Cl₆	hexachloroethane	0	¹A_1g	1	469
Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	0	¹A_G	1	464
C₆H₄Cl₂	1,2-dichlorobenzene	0	¹A₁	1	372
C₆H₄Cl₂	1,3-dichlorobenzene	0	¹A₁	1	361
C₉H₈	Indene	0	¹A^'	1	282
C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	0	¹A₁	1	309
C₉H₁₂	n-propyl benzene	0	¹A^'	1	267
C₉H₂₀	Nonane	0	¹A₁	1	374
C(CN)₄	tetracyanomethane	0	¹A₁	1	383
C₅H₄N₄	purine	0	¹A	1	259
C₈H₇N	Indole	0	¹A^'	1	200
C₃H₃N₃O₃	cyanuric acid	0	¹A₁^'	1	377
C₆H₅NO₂	Nitrobenzene	0	¹A₁	1	226
C₆H₅COOH	benzoic acid	0	¹A^'	1	248
CH₃COC₆H₅	acetophenone	0	¹A	1	291
CH₃COC₆H₅	acetophenone	0	¹A^'	2	45
C₆H₃F₃	Benzene trifluoride 123	0	¹A₁	1	321
C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	0	¹A₁^'	1	292
C₁₀H₈	naphthalene	0	¹A_g	1	425
C₁₀H₈	Azulene	0	¹A₁	1	396
C₁₀H₈	Azulene	0	¹A^'	2	27
C₁₀H₁₆	adamantane	0	¹A₁	1	227
C₁₀H₂₂	Decane	0	¹A_G	1	341
C₆N₄^-	tetracyanoethylene anion	-1	²B_2G	1	377
C₆N₄	Tetracyanoethylene	0	¹A_G	1	292
C₄F₆	perfluorobutadiene	0	¹A_g	1	306
C₄F₆	perfluorobutadiene	0	¹A	2	300
SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	0	¹A^'	1	261
C₃F₈	perfluoropropane	0	¹A₁	1	226
Fe(CO)₅	Iron pentacarbonyl	0	¹A₁	1	35
Fe(CO)₅	Iron pentacarbonyl	0	¹A₁^'	2	36
Fe(C₅H₅)₂	ferrocene	0	¹A₁^'	1	52
Fe(C₅H₅)₂	ferrocene	0	¹A_1g	2	6
C₁₂H₈	Acenaphthylene	0	¹A₁	1	36
C₁₂H₈	biphenylene	0	¹A_g	1	430
C₁₂H₁₀	biphenyl	0	¹A	1	199
C₁₂H₁₀	Heptalene	0	¹A	1	276
C₆H₁₂O₆	Inositol	0	¹A_1G	1	313
C₆F₆	hexafluorobenzene	0	¹A_1G	1	196
C₁₄H₁₀	Phenanthrene	0	¹A₁	1	35
C₁₄H₁₀	Anthracene	0	¹A_g	1	184
C₁₄H₁₄	Bibenzyl	0	¹A	1	370
C₁₂H₁₀N₂	azobenzene	0	¹A_G	1	318
C₆H₅COC₆H₅	benzophenone	0	¹A₁	1	12
C₆H₅COC₆H₅	benzophenone	0	¹A	2	367
C₁₆H₁₀	Pyrene	0	¹A_g	1	268
C₁₉H₁₆	Triphenylmethane	0	¹A	1	361
C₂₄H₁₂	Coronene	0	¹A_1G	1	290
C₆₀	Buckminsterfullerene	0	¹A_G	1	221

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities