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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/STO-3G
Calculated values were scaled by 0.8719.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 461 -196 1.424
CH3OH Methyl alcohol 12 torsion A" 200 355 155 0.563
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 688 -318 1.463
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 446 -226 1.508
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.459
C2H6O2S Dimethyl sulfone 6 A1 1013 591 -422 1.714
C2H6O2S Dimethyl sulfone 7 A1 703 450 -253 1.562
C2H6O2S Dimethyl sulfone 8 A1 496 255 -241 1.942
C2H6O2S Dimethyl sulfone 9 A1 294 185 -109 1.592
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.767
C2H6O2S Dimethyl sulfone 17 B1 1269 910 -359 1.395
C2H6O2S Dimethyl sulfone 18 B1 986 543 -443 1.816
C2H6O2S Dimethyl sulfone 19 B1 396 248 -148 1.599
C2H6O2S Dimethyl sulfone 20 B1 262 110 -152 2.389
C2H6O2S Dimethyl sulfone 27 B2 465 232 -233 2.001
C2H4+ Ethylene cation 4 torsion Au 84 263 179 0.319
CH2I2 Diiodomethane 3 A1 704 488 -216 1.442
CH2I2 Diiodomethane 4 A1 285 122 -163 2.345
CHONH2 formamide 12 torsion A" 289 -529 -817 -0.546
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3SCH3+ dimethyl sulfide cation 15 B1 172 106 -66 1.627
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.408
CH3COCl Acetyl Chloride 15 torsion A" 166 120 -46 1.387
CH3NO2 Methane, nitro- 9 A' 603 422 -181 1.429
C3F8 perfluoropropane 9 A1 151 91 -60 1.653
C3F8 perfluoropropane 13 A2 276 156 -120 1.774
C3F8 perfluoropropane 19 B1 219 136 -83 1.615
C3F8 perfluoropropane 27 B2 276 192 -84 1.441
CH3COCH2CH3 2-Butanone 33 torsion A" 87 49 -38 1.760
CH3COOCH3 methyl acetate 27 torsion A" 110 63 -47 1.750
CF2CCl2 difluorodichloroethylene 12 B2 192 132 -60 1.455
C6H5NO2 Nitrobenzene 36 B2 265 169 -96 1.564
C6H4O2 parabenzoquinone 30 B3u 109 72 -36 1.507
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 82 -36 1.431
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 66 -25 1.380
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 95 -38 1.406
CH3CH2CH2CH3 Butane 5 Ag 1442 389 -1053 3.708
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.399
CH3CH2CH2CH3 Butane 30 Bu 1461 2969 1508 0.492
CH3CH2CH2CH3 Butane 34 Bu 1009 3098 2089 0.326
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 86 -37 1.430
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 torsion Au 123 88 -35 1.398
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 85 -40 1.464
C3H6O 2-Propen-1-ol 24 A 188 76 -112 2.475
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.426
CH2ClCHO chloroacetaldehyde 15 A" 59 106 47 0.559
CHSNH2 thioformamide 12 A" 393 -496 -889 -0.793
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 131 -62 1.479
C2F4 Tetrafluoroethylene 9 B2u 218 153 -65 1.428
C3F6 hexafluoropropene 13 A' 289 195 -94 1.483
C3F6 hexafluoropropene 21 A" 60 -9 -69 -7.010
CH3CH2CHO Propanal 24 torsion A" 135 85 -50 1.582
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.457
CO2 Carbon dioxide 3 Πu 667 417 -250 1.600
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 104 -40 1.388
C5H8 Cyclopentene 18 torsion A' 254 64 -190 3.946
C2H2O4 Oxalic Acid 7 Ag 405 261 -144 1.551
C2H2O4 Oxalic Acid 18 Bu 264 48 -216 5.483
KCN Potassium cyanide 3 A' 139 213 74 0.654
C4H8 cyclobutane 6 torsion A1 199 92 -107 2.169
C3H4N2 1H-Pyrazole 21 A" 516 349 -167 1.480
C3H4N2 1H-Imidazole 21 A" 539 380 -159 1.419
CH2N4 1H-Tetrazole 15 A" 578 386 -192 1.498
C2H4O3 trioxolane124 21 B 193 100 -93 1.928
C3H3N3 1,3,5-Triazine 5 A2' 1068 728 -340 1.467
C2H2N4 sym-tetrazine 13 B2u 883 448 -435 1.969
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 492 -226 1.458
CF2O Carbonic difluoride 4 B1 774 549 -225 1.409
CF3CHF2 pentafluoroethane 11 A' 250 180 -70 1.387
CF3CHF2 pentafluoroethane 17 A" 208 145 -63 1.434
CF3CHF2 pentafluoroethane 18 torsion A" 75 8 -67 9.720
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 147 -63 1.425
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 25 -57 3.336
NH2CN cyanamide 5 torsion A' 408 781 373 0.522
NH2CN cyanamide 6 A' 487 336 -151 1.451
CH3CHFCH3 2-Fluoropropane 15 A' 262 188 -74 1.392
CH3CHFCH3 2-Fluoropropane 27 A" 243 163 -80 1.494
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 117 -108 1.929
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 47 -70 2.485
C4H6O2 2,3-Butanedione 21 torsion Bg 240 79 -161 3.048
C4H6O2 2,3-Butanedione 30 Bu 250 171 -79 1.466
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.377
CH2CO Ketene 6 B1 528 366 -162 1.441
C3O2 Carbon suboxide 7 Πu 61 113 52 0.542
HCNO fulminic acid 5 torsion Π 224 -612 -836 -0.366
CH3OC2H5 Ethane, methoxy- 29 A" 248 175 -73 1.414
CH3COF Acetyl fluoride 15 torsion A" 123 84 -39 1.473
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 645 -2434 4.773
C5H8 1,4-Pentadiene 16 A 137 263 126 0.520
C5H8 1,4-Pentadiene 17 torsion A 102 66 -36 1.535
C5H8 1,4-Pentadiene 17 torsion A 102 66 -36 1.535
P(CH3)3 trimethylphosphine 22 E 259 170 -89 1.526
CH3NO3 Methyl nitrate 16 A" 758 479 -279 1.583
C2H4F2 1,2-difluoroethane 10 torsion Au 117 68 -49 1.719
C2H4F2 1,2-difluoroethane 10 A 147 93 -54 1.578
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 77 -40 1.517
C6H8 1,4-Cyclohexadiene 19 B1u 108 71 -37 1.529
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 87 -51 1.587
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.483
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.039
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 109 -55 1.511
CH2CHCH2F Allyl Fluoride 21 A 108 76 -32 1.427
H2CS- thioformaldehyde anion 4 B1 450 -421 -871 -1.068
C4N2 2-Butynedinitrile 3 Σg 692 500 -192 1.385
CaO Calcium monoxide 1 Σ 723 251 -472 2.880
GeO2 Germanium dioxide 3 Πu 196 103 -93 1.904
LiOH lithium hydroxide 3 Π 257 707 451 0.363
H2 Hydrogen diatomic 1 Σg 4161 4573 412 0.910
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.405
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.633
Si2H6 disilane 4 torsion A1u 131 93 -38 1.411
FCO Carbonyl fluoride 1 A' 1862 3994 2133 0.466
FCO Carbonyl fluoride 2 A' 1026 692 -334 1.482
FCO+ Carbonyl fluoride cation 3 Π 650 351 -299 1.853
C2H Ethynyl radical 3 torsion Π 372 850 478 0.437
CH3 Methyl radical 2 torsion A2" 606 -418 -1024 -1.452
CF3+ Trifluoromethyl cation 2 A2" 809 553 -256 1.464
CNN Diazocarbene 3 Π 396 263 -133 1.508
C4H9N Cyclobutylamine 21 A' 174 97 -77 1.798
SF6 Sulfur Hexafluoride 1 A1g 774 551 -223 1.405
SF6 Sulfur Hexafluoride 4 T1u 616 362 -253 1.700
SF6 Sulfur Hexafluoride 5 T2g 525 302 -223 1.739
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.633
CH2OH Hydroxymethyl radical 8 torsion A 482 781 299 0.617
CH2OH Hydroxymethyl radical 9 torsion A 234 446 212 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 817 -319 1.390
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 125 -139 2.112
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 78 -280 4.591
HCCN cyanomethylene 3 Σ 1179 669 -510 1.762
HCCN cyanomethylene 4 Π 383 628 245 0.610
HCCN cyanomethylene 5 Π 129 382 253 0.338
SO2F2 Sulfuryl fluoride 1 A1 1269 788 -481 1.610
SO2F2 Sulfuryl fluoride 2 A1 848 591 -257 1.435
SO2F2 Sulfuryl fluoride 3 A1 544 262 -282 2.076
SO2F2 Sulfuryl fluoride 4 A1 385 196 -189 1.967
SO2F2 Sulfuryl fluoride 5 A2 388 194 -194 2.005
SO2F2 Sulfuryl fluoride 6 B1 885 609 -276 1.453
SO2F2 Sulfuryl fluoride 7 B1 539 231 -308 2.335
SO2F2 Sulfuryl fluoride 8 B2 1502 840 -662 1.788
SO2F2 Sulfuryl fluoride 9 B2 553 275 -278 2.007
CH3SO2NH2 methanesulfonamide 9 A' 881 629 -252 1.400
CH3SO2NH2 methanesulfonamide 11 A' 689 479 -210 1.439
CH3SO2NH2 methanesulfonamide 12 A' 533 260 -273 2.051
CH3SO2NH2 methanesulfonamide 13 A' 493 226 -267 2.186
CH3SO2NH2 methanesulfonamide 14 A' 318 193 -125 1.644
CH3SO2NH2 methanesulfonamide 20 A" 960 656 -304 1.463
CH3SO2NH2 methanesulfonamide 21 A" 429 251 -178 1.706
CH2Cl chloromethyl radical 4 B1 402 -537 -939 -0.748
TeO2 Tellurium Dioxide 1 A1 823 262 -561 3.139
SeO2 Selenium dioxide 3 B2 966 1838 872 0.525
SO2 Sulfur dioxide 3 B2 1362 1785 423 0.763
SO3 Sulfur trioxide 1 A1' 1065 764 -301 1.393
SO3 Sulfur trioxide 2 A2" 498 164 -334 3.031
SO3 Sulfur trioxide 4 E' 530 247 -283 2.147
ClFO3 Perchloryl fluoride 1 A1 1061 768 -293 1.382
ClFO3 Perchloryl fluoride 2 A1 715 131 -584 5.458
ClFO3 Perchloryl fluoride 3 A1 549 54 -495 10.082
ClFO3 Perchloryl fluoride 4 E 1315 144 -1171 9.134
ClFO3 Perchloryl fluoride 5 E 589 75 -514 7.874
ClFO3 Perchloryl fluoride 6 E 405 24 -381 17.194
SiO2 silicon dioxide 3 Πu 273 65 -208 4.195
BF3+ boron trifluoride cation 5 B2 1791 2740 950 0.653
NaH sodium hydride 1 Σ 1133 1880 747 0.603
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.435
PF5 Phosphorus pentafluoride 6 E' 533 366 -167 1.457
PF5 Phosphorus pentafluoride 7 torsion E' 174 99 -75 1.760
PF5 Phosphorus pentafluoride 8 E" 520 352 -168 1.477
NH3+ ammonia cation 2 A2" 903 606 -298 1.491
H2SO4 Sulfuric acid 3 A 1136 728 -408 1.560
H2SO4 Sulfuric acid 4 A 831 562 -270 1.480
H2SO4 Sulfuric acid 5 A 548 263 -285 2.086
H2SO4 Sulfuric acid 6 A 422 234 -188 1.805
H2SO4 Sulfuric acid 7 A 379 181 -197 2.090
H2SO4 Sulfuric acid 8 A 224 145 -79 1.541
H2SO4 Sulfuric acid 11 B 1157 772 -384 1.498
H2SO4 Sulfuric acid 12 B 882 586 -296 1.505
H2SO4 Sulfuric acid 13 B 558 254 -304 2.201
H2SO4 Sulfuric acid 14 B 506 248 -258 2.038
H2SO4 Sulfuric acid 15 torsion B 288 201 -87 1.431
H2SO4 Sulfuric acid 15 torsion B 288 201 -87 1.431
NaF sodium fluoride 1 Σ 529 797 269 0.663
MgH2 magnesium dihydride 2 Σu 1572 2166 594 0.726
HNO3 Nitric acid 6 A' 647 469 -178 1.379
HNO3 Nitric acid 7 A' 579 389 -190 1.490
HNO3 Nitric acid 8 A" 762 478 -284 1.593
SOCl2 thionyl chloride 4 A' 194 101 -93 1.918
SOCl2 thionyl chloride 5 A" 455 323 -132 1.407
H2O2 Hydrogen peroxide 4 torsion A 371 139 -232 2.674
N2 Nitrogen diatomic 1 Σg 2330 1455 -875 1.602
N2 Nitrogen diatomic 1 Σg 1733 1052 -682 1.648
O2+ diatomic oxygen cation 1 Σg 1873 926 -947 2.022
HN3 hydrogen azide 6 A" 607 388 -219 1.564
HN3+ Hydrazoic acid cation 2 A' 1850 2967 1117 0.623
HN3+ Hydrazoic acid cation 4 A' 850 606 -244 1.403
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 252 -126 1.498
F2SO Thionyl Fluoride 6 A" 393 267 -125 1.469
FOOF Perfluoroperoxide 2 A 630 990 360 0.636
FOOF Perfluoroperoxide 4 torsion A 202 128 -74 1.584
FOOF Perfluoroperoxide 5 B 614 1136 522 0.541
GaF3 Gallium trifluoride 2 A2" 202 121 -81 1.665
GaF3 Gallium trifluoride 3 E' 745 405 -340 1.840
GaF3 Gallium trifluoride 4 E' 192 -261 -453 -0.735
IF5 pentafluoroiodine 1 A1 710 485 -225 1.463
IF5 pentafluoroiodine 2 A1 616 345 -271 1.786
IF5 pentafluoroiodine 4 B1 276 156 -120 1.769
IF5 pentafluoroiodine 5 B2 604 394 -210 1.535
IF5 pentafluoroiodine 9 E 189 109 -80 1.727
SeF6 Selenium hexafluoride 4 T1u 437 298 -139 1.464
SeF6 Selenium hexafluoride 5 T2g 405 270 -135 1.500
SeF6 Selenium hexafluoride 6 T2u 264 186 -78 1.419
AlH3 aluminum trihydride 3 E' 1883 2303 420 0.818
AsF5 Arsenic pentafluoride 7 E' 123 84 -39 1.462
HSO3F Fluorosulfonic acid 3 A 1243 803 -440 1.547
HSO3F Fluorosulfonic acid 4 A 1150 757 -393 1.519
HSO3F Fluorosulfonic acid 5 A 896 603 -293 1.485
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.443
HSO3F Fluorosulfonic acid 7 A 562 265 -297 2.120
HSO3F Fluorosulfonic acid 8 A 551 260 -291 2.119
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.163
HSO3F Fluorosulfonic acid 10 A 409 226 -183 1.810
HSO3F Fluorosulfonic acid 11 A 390 185 -205 2.107
HSO3F Fluorosulfonic acid 12 A 266 172 -94 1.548
FNO Nitrosyl fluoride 1 A' 1844 1173 -671 1.573
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.540
FNO3 Fluorine nitrate 9 torsion A" 152 95 -57 1.606
CaBr2 Calcium dibromide 3 Πu 72 52 -20 1.383
SO2Cl2 Sulfuryl chloride 2 A1 577 369 -208 1.563
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.842
SO2Cl2 Sulfuryl chloride 4 A1 218 96 -122 2.268
SO2Cl2 Sulfuryl chloride 5 A2 282 144 -138 1.964
SO2Cl2 Sulfuryl chloride 6 B1 586 350 -236 1.675
SO2Cl2 Sulfuryl chloride 7 B1 388 191 -197 2.029
SO2Cl2 Sulfuryl chloride 9 B2 362 202 -160 1.791
NH2OH hydroxylamine 9 torsion A" 386 181 -205 2.127
N2O Nitrous oxide 2 Σ 1285 893 -392 1.439
N2O Nitrous oxide 3 Π 589 381 -208 1.546
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.402
Cl3PO Phosphoryl chloride 5 E 333 227 -106 1.467
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.446
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.682
O3 Ozone 3 B2 1042 2417 1374 0.431
BN boron nitride 1 Σ 1490 1991 501 0.748
OClO- Chlorine dioxide anion 1 A1 790 478 -312 1.651
OClO- Chlorine dioxide anion 2 A1 418 117 -301 3.573
OClO- Chlorine dioxide anion 3 B2 823 514 -309 1.603
OClO Chlorine dioxide 1 A1 946 1701 755 0.556
OClO Chlorine dioxide 2 A1 448 176 -271 2.537
NO Nitric oxide 1 Σ 1876 2801 925 0.670
NO+ nitric oxide cation 1 Σ 2344 1075 -1270 2.181
NO2 Nitrogen dioxide 3 B2 1618 2062 444 0.785
NO2+ Nitrogen dioxide cation 3 Πu 639 361 -278 1.769
N2O3 Dinitrogen trioxide 6 A' 241 356 115 0.676
N2O3 Dinitrogen trioxide 7 A' 205 322 117 0.636
N2O3 Dinitrogen trioxide 9 torsion A" 63 207 144 0.305
SF5 Sulfur pentafluoride 3 A1 554 348 -206 1.592
SF5 Sulfur pentafluoride 7 E 818 1839 1021 0.445
SF5 Sulfur pentafluoride 8 E 525 357 -167 1.469
C3O Tricarbon monoxide 5 Π 109 176 67 0.621
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
NaO2 Sodium superoxide 2 A1 391 641 251 0.609
NaO2 Sodium superoxide 3 B2 333 687 354 0.485
FO Oxygen monofluoride 1 Σ 1033 3615 2582 0.286
SiC2 Silicon dicarbide 3 B2 196 -403 -599 -0.487
C3 carbon trimer 3 Πu 63 184 121 0.344
LiO2 Lithium dioxide 3 B2 509 907 398 0.561
Ga2H6 digallane 17 B3u 1273 813 -460 1.566
Ga2H6 digallane 18 B3u 671 172 -499 3.912
CaOH Calcium monohydroxide 3 Π 353 -215 -568 -1.642
NeH+ neon hydrogen cation 1 Σ 2678 3217 539 0.833
BrNO Nitrosyl bromide 1 A' 1799 1231 -568 1.462
ClNO2 Nitryl chloride 4 B1 652 448 -204 1.456
GaCl3 Gallium trichloride 3 E' 464 330 -134 1.404
GaCl3 Gallium trichloride 4 E' 131 63 -68 2.072
H2S2 Disulfane 4 torsion A 417 287 -130 1.454
SeF4 Selenium tetrafluoride 4 A1 156 112 -44 1.393
SeF4 Selenium tetrafluoride 9 B2 409 294 -115 1.392
F3PO Phosphoryl fluoride 3 A1 472 325 -147 1.450
F3PO Phosphoryl fluoride 5 E 482 272 -210 1.769
F3PO Phosphoryl fluoride 6 E 336 205 -131 1.635
GaH3 Gallium trihydride 4 E' 758 542 -216 1.398
FSSF Difluorodisulfane 4 torsion A 183 105 -78 1.748
TiH Titanium monohydride 1 Σ 1385 1879 494 0.737
SiH2D2 silane-d2 8 B2 1601 2456 855 0.652
SF5Cl sulfur chloropentafluoride 3 A1 603 405 -198 1.488
SF5Cl sulfur chloropentafluoride 4 A1 404 292 -112 1.384
SF5Cl sulfur chloropentafluoride 5 B1 504 296 -208 1.702
SF5Cl sulfur chloropentafluoride 9 E 592 342 -250 1.732
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.669
SF5Cl sulfur chloropentafluoride 11 E 273 165 -108 1.652
SO Sulfur monoxide 1 Σ 1054 749 -305 1.407
H3PO Phosphine oxide 6 E 853 585 -268 1.459
GaF Gallium monofluoride 1 Σ 616 1003 387 0.614
MgH magnesium monohydride 1 Σ 1432 1954 521 0.733
MgH+ magnesium monohydride cation 1 Σ 1635 2136 502 0.765
C2H4O4 Formic acid dimer 24 Bu 268 508 240 0.528
ClONO2 Chlorine nitrate 8 A" 711 461 -250 1.541
ClONO2 Chlorine nitrate 9 torsion A" 124 73 -51 1.696
NH4 Ammonium radical 2 E 1581 882 -699 1.792
SCN thiocyanato radical 1 Σ 1942 2919 977 0.665
ClOO chloroperoxy radical 2 A' 414 660 246 0.627
ClOO chloroperoxy radical 3 A' 201 357 155 0.565
PN Phosphorus mononitride 1 Σ 1323 764 -559 1.731
B4H10 Tetraborane(10) 11 A1 785 508 -277 1.546
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.537
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.678
FSN Thiazyl fluoride 1 A' 1372 980 -392 1.400
AlH4- Aluminum tetrahydride anion 3 T2 1628 2110 482 0.771
B5H9 pentaborane9 13 B1 240 618 378 0.388
B5H9 pentaborane9 18 B2 600 398 -202 1.507
AlP Aluminum monophosphide 1 Σ 470 774 304 0.607
AlP Aluminum monophosphide 1 Σ 379 552 173 0.687
OBrO Bromine dioxide radical 2 A1 312 195 -117 1.599
OBrO Bromine dioxide radical 3 B2 849 543 -305 1.562
OPCl Phosphorus oxychloride 2 A' 308 441 133 0.698
OPCl Phosphorus oxychloride 3 A' 492 272 -220 1.810
NCO isocyanato radical 2 Σ 1267 822 -445 1.541
S2N2 Disulfur dinitride 4 B2u 790 2590 1800 0.305
H2OH2O water dimer 6 A' 311 465 154 0.669
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 236 133 0.436
H2OH2O water dimer 11 A" 108 289 181 0.373
Na2 Sodium diatomic 1 Σg 158 444 286 0.355
F3- trifluoride anion 2 Σu 550 839 289 0.655
H2POH Phosphinous acid 9 A" 375 112 -264 3.364
AsN Arsenic mononitride 1 Σ 1058 536 -521 1.972
Mg2 Magnesium diatomic 1 Σg 48 194 146 0.247
SF3 Sulfur trifluoride 5 A" 682 235 -447 2.901
CHFCl Chlorofluoromethyl radical 6 A 540 349 -191 1.546
BrONO2 Bromine nitrate 8 A" 728 462 -266 1.576
HNB hydrogen nitrogen boron 3 Π 433 629 196 0.688
NH2NN+ hydrazoic acid, protonated 2 A' 2318 1557 -761 1.489
NH2NN+ hydrazoic acid, protonated 6 A' 489 278 -211 1.759
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
ClSO Sulfur chloride oxide 1 A' 1163 813 -350 1.431
H2COO Dioxymethyl radical 8 A" 848 556 -292 1.525
NNS Nitrogen sulfide 1 Σ 2048 1478 -570 1.386
SNO Nitrogen oxide sulfide 1 A' 1527 846 -681 1.805
SNO Nitrogen oxide sulfide 3 A' 792 375 -417 2.112
ONNO NO dimer 1 A1 1868 1301 -568 1.437
ONNO NO dimer 2 A1 239 575 336 0.416
ONNO NO dimer 3 A1 135 395 261 0.340
ONNO NO dimer 4 torsion A2 117 284 167 0.411
INO Nitrosyl iodide 1 A' 1785 1262 -523 1.414
INO Nitrosyl iodide 2 A' 216 496 280 0.436
INO Nitrosyl iodide 3 A' 470 253 -217 1.855
SSCl2 Thiothionyl chloride 5 A" 377 271 -106 1.391
HOSH hydrogen thioperoxide 6 A 445 278 -168 1.603
ClONO chlorine nitrite 1 A' 1715 1239 -476 1.384
ClONO chlorine nitrite 4 A' 406 589 183 0.689
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.420
BrONO Bromine nitrite 1 A' 1723 1195 -529 1.443
HSO3 Hydroxysulfonyl radical 3 A 1296 907 -389 1.429
ZnCH2 Zinc methylene 4 B1 525 834 310 0.629
ZnCH2 Zinc methylene 6 B2 544 268 -276 2.031
ONONO Nitrosyl nitrite 1 A1 1740 1212 -528 1.435
ONONO Nitrosyl nitrite 7 B2 1697 1177 -520 1.442
ONONO Nitrosyl nitrite 9 B2 380 565 185 0.673
SiH5+ Silane, protonated 1 A' 3694 4227 533 0.874
NSO sulfinyl amidogen 1 A' 1202 817 -385 1.471