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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 AM1
Calculated values were scaled by 0.9535.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CH2OH Ethanol 21 torsion A" 200 117 -83 1.703
C2H6O2S Dimethyl sulfone 20 B1 262 72 -190 3.636
C2H6 Ethane 4 torsion A1u 289 192 -97 1.507
C2H4+ Ethylene cation 4 torsion Au 84 -671 -755 -0.125
HCN+ hydrogen cyanide cation 3 Π 760 -472 -1232 -1.610
CH3SH Methanethiol 3 A' 2597 1953 -644 1.330
CH3SH+ Methanethiol cation 12 A" 178 -70 -248 -2.559
C3H8 Propane 14 torsion A2 216 133 -83 1.619
C3H8 Propane 20 torsion B1 268 173 -95 1.551
C2H5I Ethyl iodide 18 A" 258 163 -95 1.585
CH3CHO Acetaldehyde 15 torsion A" 150 88 -62 1.695
CH3CHO+ acetaldehyde cation 15 A" 145 73 -72 1.983
CH3CH2SH ethanethiol 6 A 2591 1950 -641 1.329
CH2I2 Diiodomethane 3 A1 704 547 -157 1.287
CH2I2 Diiodomethane 4 A1 285 101 -184 2.818
CH2I2 Diiodomethane 5 A2 1155 891 -264 1.296
CH2I2 Diiodomethane 7 B1 896 673 -223 1.331
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 103 -72 1.705
CH3SCH3 Dimethyl sulfide 15 B1 183 93 -90 1.971
CH3SCH3+ dimethyl sulfide cation 15 B1 172 -78 -250 -2.205
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.523
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 144 -132 1.920
CH3COCl Acetyl Chloride 15 torsion A" 166 77 -89 2.145
C(CH3)3SH 2-Propanethiol, 2-methyl- 6 A' 2570 1955 -615 1.315
C(CH3)3SH 2-Propanethiol, 2-methyl- 37 A" 235 156 -79 1.502
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 101 -89 1.878
SiCl3CH3 methyltrichlorosilane 4 A1 458 348 -110 1.315
SiCl3CH3 methyltrichlorosilane 10 E 580 412 -168 1.407
C3F8 perfluoropropane 9 A1 151 114 -37 1.325
C3F8 perfluoropropane 13 A2 276 219 -57 1.262
C2Br4 tetrabromoethene 4 Au 66 48 -18 1.368
CF2CCl2 difluorodichloroethylene 6 A2 167 120 -47 1.393
C2ClF3 Ethene, chlorotrifluoro- 12 A" 174 133 -41 1.312
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 116 -36 1.309
C6H5CHO benzaldehyde 36 torsion A" 111 74 -37 1.497
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 91 -31 1.340
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 68 -50 1.725
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 52 -39 1.751
CH3CH2CH2CH3 Butane 5 Ag 1442 450 -992 3.205
CH3CH2CH2CH3 Butane 13 Au 2930 1155 -1775 2.536
CH3CH2CH2CH3 Butane 18 torsion Au 194 1329 1135 0.146
CH3CH2CH2CH3 Butane 30 Bu 1461 2920 1459 0.500
CH3CH2CH2CH3 Butane 34 Bu 1009 2957 1948 0.341
CH3CH2CH2CH3 Butane 35 Bu 964 3010 2046 0.320
CH2CHCHO Acrolein 18 torsion A" 157 83 -74 1.901
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 71 -52 1.725
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 69 -56 1.804
C2H5CN ethyl cyanide 21 torsion A" 222 143 -79 1.547
C3H6O 2-Propen-1-ol 23 A 277 183 -94 1.511
C3H6O 2-Propen-1-ol 24 A 188 45 -143 4.136
CH2CHOCHCH2 Vinyl ether 26 A 187 139 -48 1.346
CH2CHOCHCH2 Vinyl ether 27 torsion A 85 66 -19 1.285
C5H11N Piperidine 24 A' 404 293 -111 1.379
C5H11N Piperidine 25 A' 246 188 -58 1.308
C5H11N Piperidine 45 A" 254 185 -69 1.376
CH2CHCH3 Propene 21 torsion A" 174 102 -72 1.713
CH3OCH3 Dimethyl ether 11 torsion A2 203 136 -67 1.491
CH3OCH3 Dimethyl ether 15 torsion B1 242 183 -59 1.325
C3F6 hexafluoropropene 21 A" 60 -14 -74 -4.428
CH3CH2CHO Propanal 23 A" 220 137 -83 1.602
CH3CH2CHO Propanal 24 torsion A" 135 50 -85 2.689
CO2 Carbon dioxide 3 Πu 667 501 -166 1.332
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 25 -119 5.713
C4H8O2 Ethyl acetate 33 A" 209 150 -59 1.389
C4H8O2 Ethyl acetate 34 A" 136 102 -34 1.329
C2H2O4 Oxalic Acid 8 Au 664 484 -180 1.372
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
N2H4 Hydrazine 6 A 780 1172 392 0.666
N2H4 Hydrazine 7 torsion A 377 236 -141 1.596
N2H4 Hydrazine 7 torsion A 377 236 -141 1.596
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 7 A2 150 113 -37 1.333
CF2O Carbonic difluoride 3 A1 584 445 -139 1.312
CF2O Carbonic difluoride 4 B1 774 613 -161 1.262
CF2O Carbonic difluoride 6 B2 626 479 -147 1.307
CF3CHF2 pentafluoroethane 18 torsion A" 75 17 -58 4.372
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 26 -56 3.198
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 7 Au 140 103 -37 1.354
C6F6 hexafluorobenzene 8 B2g 205 143 -62 1.437
C6F6 hexafluorobenzene 20 E2u 137 101 -36 1.361
NH2CN cyanamide 5 torsion A' 408 730 322 0.559
CH3CHFCH3 2-Fluoropropane 15 A' 262 148 -114 1.766
CH3CHFCH3 2-Fluoropropane 27 A" 243 116 -127 2.095
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 30 -87 3.950
C4H6O2 2,3-Butanedione 16 torsion Au 48 -45 -93 -1.070
C4H6O2 2,3-Butanedione 21 torsion Bg 240 50 -190 4.842
CH2FCH2CH3 1-Fluoropropane 26 A" 210 150 -60 1.399
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 76 -53 1.704
CH2FCH2CH3 1-Fluoropropane 26 A 213 153 -60 1.397
CH2FCH2CH3 1-Fluoropropane 27 A 141 83 -58 1.706
F2CCCF2 tetrafluoroallene 4 B1 165 130 -35 1.273
F2CCCF2 tetrafluoroallene 11 E 90 137 47 0.659
CH2CO Ketene 5 B1 588 867 279 0.678
C3H6O Oxetane 18 B1 90 233 143 0.385
C3O2 Carbon suboxide 7 Πu 61 181 120 0.338
CI4 tetraiodomethane 2 E 90 63 -27 1.422
CH2ClCH2CH3 Propane, 1-chloro- 26 A" 240 152 -88 1.576
CH2ClCH2CH3 Propane, 1-chloro- 27 torsion A" 119 74 -45 1.597
CH2ClCH2CH3 Propane, 1-chloro- 26 A 212 154 -58 1.380
CH2ClCH2CH3 Propane, 1-chloro- 27 A 132 86 -46 1.544
CH3OC2H5 Ethane, methoxy- 28 A" 278 165 -113 1.685
CH3OC2H5 Ethane, methoxy- 29 A" 248 114 -134 2.179
CH3OC2H5 Ethane, methoxy- 30 A" 115 72 -43 1.591
Zn(CH3)2 dimethyl zinc 11 E' 134 106 -28 1.266
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 735 -2343 4.187
CH2ClCHCHCH3 2-Butene, 1-chloro- 28 A 195 154 -41 1.265
CH2ClCHCHCH3 2-Butene, 1-chloro- 29 A 151 98 -53 1.541
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 46 -36 1.783
P(CH3)3 trimethylphosphine 22 E 259 102 -157 2.534
C2H4F2 1,2-difluoroethane 10 torsion Au 117 65 -52 1.808
C2H4F2 1,2-difluoroethane 10 A 147 64 -83 2.288
CH3PHCH3 dimethylphosphine 13 A' 191 112 -79 1.710
CH3PHCH3 dimethylphosphine 24 A" 184 96 -88 1.910
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 73 -65 1.897
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 75 -53 1.697
C5H8O Methyl cyclopropyl ketone 35 A" 125 96 -29 1.304
C5H8O Methyl cyclopropyl ketone 36 A" 61 34 -27 1.800
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 94 -70 1.751
CH2CHCH2F Allyl Fluoride 21 A 108 33 -75 3.278
H2CS- thioformaldehyde anion 4 B1 450 669 219 0.672
HCCCN Cyanoacetylene 7 Π 222 325 103 0.684
C4H4 cyclobutadiene 11 B2g 531 841 310 0.632
GeO2 Germanium dioxide 2 Σu 1062 699 -363 1.519
GeO2 Germanium dioxide 3 Πu 196 90 -106 2.184
LiOH lithium hydroxide 3 Π 257 153 -103 1.674
SiF2+ Silicon difluoride cation 2 A1 350 218 -132 1.607
CF3OH trifluoromethanol 8 A' 440 349 -91 1.261
Si2H6 disilane 2 A1g 909 683 -226 1.331
Si2H6 disilane 4 torsion A1u 131 44 -87 2.982
Si2H6 disilane 6 A2u 844 668 -176 1.263
Si2H6 disilane 9 Eg 625 448 -177 1.396
CH3OCH2CN Methoxyacetonitrile 24 A 113 89 -24 1.273
FCO+ Carbonyl fluoride cation 3 Π 650 493 -157 1.319
C3H5 Allyl radical 9 A2 549 426 -123 1.290
CH2NH+ Methanimine cation 4 A' 1370 1827 457 0.750
C2H- Ethynyl anion 3 Π 505 796 291 0.634
C2H Ethynyl radical 3 torsion Π 372 533 161 0.697
C2H+ Ethynyl cation 3 Π 550 794 244 0.692
CH3OO methylperoxy radical 12 torsion A" 170 15 -155 11.522
CF3 Trifluoromethyl radical 2 A1 701 555 -146 1.264
CF3+ Trifluoromethyl cation 2 A2" 809 601 -208 1.346
CH2 Methylene 2 A1 963 698 -265 1.380
CH2+ methylene cation 2 A1 968 376 -593 2.578
HOCO Hydrocarboxyl radical 5 A' 620 457 -163 1.356
HOCO Hydrocarboxyl radical 6 A" 508 395 -113 1.286
HCO Formyl radical 1 A' 2434 3027 592 0.804
HCCN cyanomethylene 5 Π 129 -113 -242 -1.143
C2H3 vinyl 7 A' 674 272 -402 2.481
CHF2 difluoromethyl radical 3 A' 949 574 -375 1.654
ClNO Nitrosyl chloride 3 A' 332 485 153 0.685
CH3SO2NH2 methanesulfonamide 19 A" 1166 912 -254 1.279
CCl3 Trichloromethyl radical 2 A1 251 133 -118 1.883
HO2 Hydroperoxy radical 3 A' 1098 1553 455 0.707
CHCl2 dichloromethyl radical 4 A' 190 325 135 0.585
SiH2Cl2 dichlorosilane 3 A1 527 393 -134 1.340
SiH2Cl2 dichlorosilane 4 A1 188 148 -40 1.269
SiH2Cl2 dichlorosilane 7 B1 602 455 -147 1.322
SiH2Cl2 dichlorosilane 9 B2 590 424 -166 1.391
CBr2 dibromomethylene 1 A1 598 379 -219 1.579
CH2Cl chloromethyl radical 4 B1 402 596 194 0.675
HCP+ Phosphaethyne cation 3 Π 718 1369 652 0.524
HNC+ hydrogen isocyanide cation 3 Π 578 412 -166 1.402
SO2 Sulfur dioxide 1 A1 1151 896 -256 1.286
SO2 Sulfur dioxide 3 B2 1362 1001 -360 1.360
SeS- selenium monosulfide anion 1 Σ 466 3 -463 180.326
NaBr Sodium Bromide 1 Σ 299 197 -102 1.516
PF5 Phosphorus pentafluoride 4 A2" 575 416 -159 1.383
PF5 Phosphorus pentafluoride 6 E' 533 401 -132 1.331
PF5 Phosphorus pentafluoride 7 torsion E' 174 133 -41 1.307
PF5 Phosphorus pentafluoride 8 E" 520 367 -153 1.419
HF+ hydrogen fluoride cation 1 Σ 2913 3609 696 0.807
HNO3 Nitric acid 5 A' 879 1259 380 0.698
H2O2 Hydrogen peroxide 3 A 877 1335 458 0.657
H2O2 Hydrogen peroxide 4 torsion A 371 178 -193 2.087
N2 Nitrogen diatomic 1 Σg 1733 2357 624 0.735
CH3CCl2CH3 Propane, 2,2-dichloro- 14 A2 260 162 -98 1.606
CH3CCl2CH3 Propane, 2,2-dichloro- 20 B1 288 185 -103 1.553
CH3CH(CH3)CH3 Isobutane 12 A2 198 125 -73 1.582
CH3CH(CH3)CH3 Isobutane 24 E 280 163 -117 1.714
C2H5Br Ethyl bromide 18 torsion A" 247 164 -83 1.503
F2 Fluorine diatomic 1 Σg 894 1301 407 0.687
O2 Oxygen diatomic 1 Σg 1556 1996 439 0.780
GeH4 Germane 2 E 931 643 -288 1.447
GeH4 Germane 4 T2 819 586 -233 1.399
HN3+ Hydrazoic acid cation 2 A' 1850 2268 418 0.816
H2S Hydrogen sulfide 1 A1 2615 1977 -638 1.322
H2S Hydrogen sulfide 3 B2 2626 1943 -683 1.352
H2S+ Hydrogen sulfide cation 1 A1 2496 1755 -741 1.422
H2Se+ Hydrogen selenide cation 1 A1 2267 312 -1955 7.273
H2Se+ Hydrogen selenide cation 2 A1 1017 -58 -1075 -17.527
MgF2 Magnesium fluoride 3 Πu 165 111 -54 1.492
F2SO Thionyl Fluoride 1 A' 1335 950 -385 1.405
F2SO Thionyl Fluoride 4 A' 378 290 -87 1.301
NF3 Nitrogen trifluoride 1 A1 1032 581 -451 1.775
NF3 Nitrogen trifluoride 2 A1 647 1211 564 0.534
NF3 Nitrogen trifluoride 3 E 907 432 -475 2.101
NF3 Nitrogen trifluoride 4 E 492 1242 750 0.396
GeF4 Germanium tetrafluoride 4 T2 274 200 -74 1.370
SF4 Sulfur tetrafluoride 3 A1 532 405 -127 1.313
SF4 Sulfur tetrafluoride 4 A1 228 136 -92 1.673
SF4 Sulfur tetrafluoride 7 B1 353 254 -99 1.392
IF5 pentafluoroiodine 3 A1 318 234 -84 1.357
IF5 pentafluoroiodine 4 B1 276 201 -75 1.374
IF5 pentafluoroiodine 9 E 189 116 -73 1.629
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.271
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
BeF2 Beryllium fluoride 3 Πu 343 240 -103 1.430
FNO Nitrosyl fluoride 2 A' 766 1151 385 0.666
BrF5 bromine pentafluoride 3 A1 369 170 -199 2.173
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.398
BrF5 bromine pentafluoride 8 E 415 249 -166 1.669
BrF5 bromine pentafluoride 9 E 237 145 -92 1.632
SiBr4 Silicon tetrabromide 2 E 90 64 -26 1.397
SiBr4 Silicon tetrabromide 4 T2 137 102 -35 1.348
ClF3 Chlorine trifluoride 3 A1 328 166 -162 1.973
ClF3 Chlorine trifluoride 6 B2 442 167 -275 2.651
NCl3 nitrogen trichloride 3 E 642 939 297 0.684
O3 Ozone 1 A1 1110 1620 510 0.685
O3 Ozone 3 B2 1042 1617 575 0.645
BN boron nitride 1 Σ 1490 2165 675 0.688
OClO- Chlorine dioxide anion 2 A1 418 265 -153 1.577
OClO Chlorine dioxide 2 A1 448 266 -182 1.686
NO- nitric oxide anion 1 Σ 1347 2059 712 0.654
NO Nitric oxide 1 Σ 1876 2302 426 0.815
NO2 Nitrogen dioxide 3 B2 1618 2164 546 0.748
NO2+ Nitrogen dioxide cation 3 Πu 639 501 -138 1.275
S8 Octasulfur 1 A1 475 289 -186 1.644
S8 Octasulfur 3 B1 411 314 -97 1.307
S8 Octasulfur 4 B2 243 150 -93 1.624
S8 Octasulfur 5 E1 471 278 -193 1.696
S8 Octasulfur 7 E2 475 262 -213 1.816
S8 Octasulfur 8 E2 152 82 -70 1.845
S8 Octasulfur 10 E3 437 244 -193 1.794
S8 Octasulfur 11 E3 248 172 -76 1.441
N2O4 Dinitrogen tetroxide 4 torsion Au 82 28 -54 2.932
N2O4 Dinitrogen tetroxide 9 B2u 265 206 -59 1.289
SF5 Sulfur pentafluoride 3 A1 554 225 -328 2.458
SF5 Sulfur pentafluoride 8 E 525 354 -171 1.483
SF5 Sulfur pentafluoride 9 E 387 271 -116 1.429
C3O Tricarbon monoxide 5 Π 109 269 160 0.406
GeS Germanium monosulfide 1 Σ 576 438 -138 1.314
GeS2 Germanium disulfide 1 Σg 475 346 -129 1.373
GeS2 Germanium disulfide 2 Σu 653 458 -196 1.428
NO3- nitrate anion 3 E' 1356 1852 496 0.732
Li2O dilithium oxide 3 Πu 112 86 -26 1.301
SiC2 Silicon dicarbide 3 B2 196 -446 -642 -0.440
C3 carbon trimer 3 Πu 63 412 349 0.154
C5H5- cylopentadienyl anion 2 A1' 983 1407 424 0.699
LiO2 Lithium dioxide 1 A1 1094 1750 657 0.625
LiO2 Lithium dioxide 2 A1 720 532 -188 1.354
LiO2 Lithium dioxide 3 B2 509 246 -263 2.065
C4 Carbon tetramer 4 Πg 323 644 321 0.501
C4 Carbon tetramer 5 Πu 160 370 210 0.433
ClOOCl Dichlorine dioxide 1 A 750 1334 584 0.562
ClOOCl Dichlorine dioxide 2 A 560 822 262 0.681
Be(OH)2 Beryllium hydroxide 8 B 456 879 423 0.519
NI3 Nitrogen triiodide 3 E 354 915 561 0.387
GeBr4 Germanium tetrabromide 2 E 79 59 -20 1.338
GeBr4 Germanium tetrabromide 4 T2 112 83 -29 1.357
PI3 Phosphorus triiodide 4 E 79 59 -20 1.341
H2S2 Disulfane 1 A 2556 1898 -658 1.347
H2S2 Disulfane 3 A 515 396 -119 1.301
H2S2 Disulfane 4 torsion A 417 296 -122 1.411
H2S2 Disulfane 5 B 2559 1895 -664 1.350
SiHF3 trifluorosilane 3 A1 425 296 -129 1.436
SiHF3 trifluorosilane 6 E 306 215 -91 1.424
SiH3Cl chlorosilane 3 A1 551 408 -143 1.352
GeH3F monofluorogermane 5 E 874 649 -225 1.346
HSiBr monobromosilylene 2 A' 772 601 -172 1.286
AlCl Aluminum monochloride 1 Σ 478 684 207 0.698
FSSF Difluorodisulfane 2 A 615 339 -276 1.814
FSSF Difluorodisulfane 3 A 301 214 -87 1.410
FSSF Difluorodisulfane 4 torsion A 183 122 -61 1.497
SiH3 Silyl radical 2 torsion A1 728 535 -193 1.360
BH3NH3 borane ammonia 5 A1 603 1011 408 0.596
SF5Cl sulfur chloropentafluoride 3 A1 603 457 -146 1.319
SF5Cl sulfur chloropentafluoride 5 B1 504 386 -118 1.307
SF5Cl sulfur chloropentafluoride 9 E 592 441 -151 1.342
SF5Cl sulfur chloropentafluoride 10 E 441 345 -96 1.277
SF5Cl sulfur chloropentafluoride 11 E 273 197 -76 1.384
SiH2F2 difluorosilane 4 A1 323 244 -79 1.322
SiH2F2 difluorosilane 7 B1 730 562 -168 1.300
HSSSH trisulfane 1 A 2542 1874 -668 1.356
HSSSH trisulfane 6 B 2542 1876 -666 1.355
HSSSH trisulfane 1 A' 2548 1878 -670 1.357
HSSSH trisulfane 3 A' 480 363 -117 1.322
HSSSH trisulfane 5 A' 240 61 -179 3.903
HSSSH trisulfane 6 A" 2548 1878 -670 1.357
N(SiH3)3 trisilylamine 18 E' 190 113 -77 1.676
H3O+ hydronium cation 3 E 3536 2906 -630 1.217
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
HNO Nitrosyl hydride 2 A' 1565 2097 532 0.746
MgH+ magnesium monohydride cation 1 Σ 1635 183 -1452 8.937
Br3- tribromide anion 2 Σu 214 307 93 0.696
HS2 Thiosulfeno radical 1 A' 2688 1830 -858 1.469
HS2 Thiosulfeno radical 3 A' 596 464 -132 1.285
SiBr+ Silicon monobromide cation 1 Σ 532 398 -134 1.336
SiF3 Silicon trifluoride radical 2 A1 406 269 -137 1.507
SiF3 Silicon trifluoride radical 4 E 290 208 -82 1.393
N2H2 (E)-diazene 2 Ag 1583 2062 479 0.768
ClOO chloroperoxy radical 1 A' 1443 1875 432 0.770
ClOO chloroperoxy radical 3 A' 201 296 95 0.680
H3S+ Sulfonium cation 1 A1 2521 1763 -758 1.430
H3S+ Sulfonium cation 3 E 2526 1775 -750 1.423
Cl3- trichloride anion 1 Σg 225 397 172 0.567
Cl3- trichloride anion 2 Σu 327 592 265 0.552
BH3PH3 borane phosphine 5 A1 572 1092 520 0.524
BH3PH3 borane phosphine 12 E 447 670 223 0.668
B2H6 Diborane 11 B2g 860 677 -183 1.270
AlCN Aluminum monocyanide 3 Π 132 267 135 0.493
B5H9 pentaborane9 13 B1 240 547 307 0.439
B5H9 pentaborane9 16 B2 1036 733 -303 1.414
B5H9 pentaborane9 17 B2 785 549 -236 1.431
B5H9 pentaborane9 18 B2 600 -367 -967 -1.636
B5H9 pentaborane9 22 E 1409 1077 -332 1.309
B5H9 pentaborane9 26 E 618 431 -187 1.434
BeOH beryllium monohydroxide 2 A' 1246 920 -326 1.354
AlP Aluminum monophosphide 1 Σ 379 655 276 0.579
AlP Aluminum monophosphide 1 Σ 457 655 198 0.698
AlP Aluminum monophosphide 1 Σ 470 788 318 0.596
OPCl Phosphorus oxychloride 2 A' 308 568 260 0.543
OPCl Phosphorus oxychloride 3 A' 492 327 -165 1.505
H3AlO3 Aluminum hydroxide 8 E' 655 961 306 0.681
GeH2 germylene 2 A1 916 116 -800 7.874
S2N2 Disulfur dinitride 6 B3u 474 -114 -587 -4.169
H2OH2O water dimer 6 A' 311 532 221 0.585
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 180 77 0.572
H2OH2O water dimer 11 A" 108 267 159 0.404
H2OH2O water dimer 12 A" 88 55 -33 1.588
F3- trifluoride anion 1 Σg 461 841 380 0.548
F3- trifluoride anion 2 Σu 550 1105 555 0.498
H2POH Phosphinous acid 9 A" 375 178 -197 2.109
Mg2 Magnesium diatomic 1 Σg 48 35 -13 1.361
ClOF3 Chlorine trifluoride oxide 1 A' 1222 943 -279 1.296
ClOF3 Chlorine trifluoride oxide 4 A' 482 245 -237 1.969
ClOF3 Chlorine trifluoride oxide 5 A' 319 232 -87 1.373
ClOF3 Chlorine trifluoride oxide 6 A' 224 147 -77 1.521
ClOF3 Chlorine trifluoride oxide 8 A" 499 245 -254 2.039
ClOF3 Chlorine trifluoride oxide 9 A" 412 147 -265 2.801
CHFCl Chlorofluoromethyl radical 6 A 540 82 -458 6.610
Si2H2 disilyne 6 B2 1100 795 -306 1.385
BrONO2 Bromine nitrate 3 A' 806 1210 404 0.666
HNB hydrogen nitrogen boron 3 Π 433 174 -259 2.487
ZnCH3 Zinc monomethyl 6 E 315 458 143 0.688
NH2NN+ hydrazoic acid, protonated 5 A' 530 785 255 0.675
H2CNCN cyanamide, methylene 3 A' 2208 2953 745 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2397 776 0.676
ClSO Sulfur chloride oxide 1 A' 1163 898 -264 1.294
ONNO NO dimer 1 A1 1868 920 -949 2.031
ONNO NO dimer 5 B2 1789 805 -984 2.223
SSCl2 Thiothionyl chloride 5 A" 377 542 165 0.696
AlNC Aluminum isocyanide 3 Π 100 228 128 0.439
HOSH hydrogen thioperoxide 2 A 2538 1923 -615 1.320
HOSH hydrogen thioperoxide 6 A 445 289 -156 1.540
ClONO chlorine nitrite 2 A' 858 1306 448 0.657
ClONO chlorine nitrite 4 A' 406 766 360 0.530
H2CNCH methyleneaminomethylene 8 A' 474 332 -141 1.426
ZnCH2 Zinc methylene 6 B2 544 406 -138 1.339
ONONO Nitrosyl nitrite 3 A1 395 606 211 0.652
ONONO Nitrosyl nitrite 5 A2 210 118 -92 1.786
ONONO Nitrosyl nitrite 8 B2 705 1102 397 0.640
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532
SiGe Silicon Germanium 1 Σ 419 248 -171 1.688