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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 B97D3/STO-3G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CH2OH Ethanol 2 A' 2984 3412 428 0.875
CH3CH2OH Ethanol 14 A" 2991 3416 424 0.876
CH3OH Methyl alcohol 12 torsion A" 200 406 206 0.492
CH3SOCH3 Dimethyl sulfoxide 1 A' 3010 3433 423 0.877
CH3SOCH3 Dimethyl sulfoxide 2 A' 3010 3432 422 0.877
CH3SOCH3 Dimethyl sulfoxide 14 A" 3010 3431 421 0.877
CH3SOCH3 Dimethyl sulfoxide 15 A" 3010 3431 421 0.877
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 520 -175 1.337
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 267 -66 1.248
C2H6O2S Dimethyl sulfone 1 A1 3018 3451 433 0.875
C2H6O2S Dimethyl sulfone 5 A1 1121 929 -192 1.207
C2H6O2S Dimethyl sulfone 6 A1 1013 838 -175 1.209
C2H6O2S Dimethyl sulfone 7 A1 703 516 -187 1.362
C2H6O2S Dimethyl sulfone 8 A1 496 282 -214 1.759
C2H6O2S Dimethyl sulfone 9 A1 294 206 -88 1.428
C2H6O2S Dimethyl sulfone 10 A2 3024 3447 423 0.877
C2H6O2S Dimethyl sulfone 13 A2 326 192 -134 1.696
C2H6O2S Dimethyl sulfone 15 B1 3025 3448 423 0.877
C2H6O2S Dimethyl sulfone 17 B1 1269 1055 -214 1.203
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.507
C2H6O2S Dimethyl sulfone 20 B1 262 89 -173 2.929
C2H6O2S Dimethyl sulfone 21 B2 3017 3449 432 0.875
C2H6O2S Dimethyl sulfone 26 B2 771 496 -275 1.554
C2H6O2S Dimethyl sulfone 27 B2 465 258 -207 1.800
CH4 Methane 3 T2 3019 3451 432 0.875
C2H6 Ethane 7 Eg 2969 3398 429 0.874
C2H6 Ethane 10 Eu 2985 3416 431 0.874
CH3NH2 methyl amine 11 A" 2985 3393 408 0.880
CH3SH Methanethiol 1 A' 3000 3400 400 0.882
C2H5Br Ethyl bromide 1 A' 2988 3402 414 0.878
C2H5Br Ethyl bromide 12 A" 3018 3419 401 0.883
C3H8 Propane 1 A1 2977 3408 431 0.874
C3H8 Propane 10 A2 2967 3405 438 0.871
C3H8 Propane 15 B1 2973 3410 437 0.872
C3H8 Propane 21 B2 2968 3405 437 0.872
C2H5I Ethyl iodide 1 A' 2987 3398 411 0.879
C2H5I Ethyl iodide 13 A" 2989 3391 403 0.881
CH3CHO Acetaldehyde 1 A' 3014 3419 405 0.882
CH3CHO Acetaldehyde 11 A" 2964 3378 414 0.877
CH3CH2SH ethanethiol 1 A' 2966 3406 440 0.871
CH3CH2SH ethanethiol 14 A" 2966 3410 444 0.870
CH3CH2SH ethanethiol 15 A" 2930 3330 400 0.880
CH3CH2SH ethanethiol 1 A 2980 3410 430 0.874
CH3CH2SH ethanethiol 2 A 2967 3398 431 0.873
CH3CH2SH ethanethiol 3 A 2930 3358 428 0.873
CH2I2 Diiodomethane 3 A1 704 522 -182 1.349
CH2I2 Diiodomethane 4 A1 285 130 -155 2.196
CH3SCH3 Dimethyl sulfide 1 A1 2997 3397 400 0.882
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.677
CH3CHClCH3 Propane, 2-chloro- 1 A' 3005 3427 422 0.877
CH3CHClCH3 Propane, 2-chloro- 2 A' 2955 3408 453 0.867
CH3CHClCH3 Propane, 2-chloro- 16 A" 2997 3426 429 0.875
CH3CHClCH3 Propane, 2-chloro- 17 A" 2985 3406 421 0.876
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 220 -56 1.255
CH3CHF2 Ethane, 1,1-difluoro- 1 A' 3015 3419 404 0.882
CH3NO2 Methane, nitro- 8 A' 657 517 -140 1.270
CH3NO2 Methane, nitro- 9 A' 603 472 -131 1.277
CH3NO2 Methane, nitro- 14 A" 475 389 -86 1.222
CF2Cl2 difluorodichloromethane 4 A1 262 212 -50 1.235
CF2Cl2 difluorodichloromethane 5 A2 322 268 -54 1.204
CF3Cl Methane, chlorotrifluoro- 3 A1 476 384 -92 1.239
CF3Cl Methane, chlorotrifluoro- 6 E 350 277 -73 1.265
C2ClF3 Ethene, chlorotrifluoro- 10 A" 539 400 -139 1.348
C2ClF3 Ethene, chlorotrifluoro- 11 A" 368 275 -93 1.336
C2ClF3 Ethene, chlorotrifluoro- 12 A" 174 143 -31 1.217
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.231
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 95 -23 1.240
CH3CH2CH2CH3 Butane 5 Ag 1442 433 -1009 3.331
CH3CH2CH2CH3 Butane 8 Ag 1151 898 -253 1.282
CH3CH2CH2CH3 Butane 24 Bg 1180 1657 477 0.712
CH3CH2CH2CH3 Butane 30 Bu 1461 3266 1805 0.447
CH3CH2CH2CH3 Butane 34 Bu 1009 3406 2397 0.296
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 98 -25 1.260
C2H5CN ethyl cyanide 1 A' 3001 3420 419 0.877
C2H5CN ethyl cyanide 14 A" 3001 3425 424 0.876
C2H5CN ethyl cyanide 15 A" 2849 3343 494 0.852
C4H5N Pyrrole 16 B1 475 367 -108 1.294
CH2CHCH3 Propene 15 A" 2954 3366 412 0.878
CHSNH2 thioformamide 12 A" 393 -365 -758 -1.077
C3F6 hexafluoropropene 13 A' 289 210 -79 1.378
C3F6 hexafluoropropene 16 A" 648 530 -118 1.222
C3F6 hexafluoropropene 17 A" 559 443 -116 1.261
C3F6 hexafluoropropene 19 A" 255 205 -50 1.245
C3F6 hexafluoropropene 21 A" 60 20 -40 3.046
CH3CH2CHO Propanal 1 A' 2981 3413 432 0.874
CH3CH2CHO Propanal 16 A" 2992 3414 422 0.876
CH3CH2CHO Propanal 24 torsion A" 135 84 -51 1.614
CO2 Carbon dioxide 3 Πu 667 474 -193 1.408
C4H8O2 Ethyl acetate 2 A' 2970 3412 442 0.870
C4H8O2 Ethyl acetate 23 A" 2988 3418 430 0.874
C4H8O2 Ethyl acetate 24 A" 2988 3397 409 0.880
KCN Potassium cyanide 3 A' 139 244 105 0.569
C5H8 Bicyclo[1.1.1]pentane 10 E' 2976 3410 433 0.873
CF2O Carbonic difluoride 3 A1 584 483 -101 1.208
CF2O Carbonic difluoride 4 B1 774 599 -175 1.293
CF2O Carbonic difluoride 6 B2 626 516 -110 1.213
CF3CHF2 pentafluoroethane 10 A' 364 283 -81 1.284
CF3CHF2 pentafluoroethane 11 A' 250 183 -67 1.370
CF3CHF2 pentafluoroethane 16 A" 420 338 -82 1.243
CF3CHF2 pentafluoroethane 17 A" 208 148 -60 1.403
CF3CHF2 pentafluoroethane 18 torsion A" 75 23 -52 3.247
CH3CHFCH3 2-Fluoropropane 1 A' 2996 3414 418 0.878
CH3CHFCH3 2-Fluoropropane 2 A' 2989 3412 423 0.876
CH3CHFCH3 2-Fluoropropane 15 A' 262 205 -57 1.281
CH3CHFCH3 2-Fluoropropane 16 A" 2996 3412 416 0.878
CH3CHFCH3 2-Fluoropropane 17 A" 2989 3409 420 0.877
CH3CHFCH3 2-Fluoropropane 27 A" 243 164 -79 1.486
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 52 -65 2.250
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A" 381 314 -67 1.212
CH(CN)3 tricyanomethane 12 E 149 121 -28 1.227
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1084 -307 1.283
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1336 446 0.666
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 106 -23 1.219
CH2FCH2CH3 1-Fluoropropane 1 A 2991 3409 418 0.877
CH2FCH2CH3 1-Fluoropropane 2 A 2973 3408 435 0.872
CH2FCH2CH3 1-Fluoropropane 3 A 2963 3371 408 0.879
CH2FCH2CH3 1-Fluoropropane 27 A 141 112 -29 1.261
F2CCCF2 tetrafluoroallene 4 B1 165 136 -29 1.214
CH2CO Ketene 6 B1 528 419 -109 1.261
OCS Carbonyl sulfide 3 Π 520 430 -90 1.211
C7H10 Norbornene 2 A' 2975 3404 429 0.874
C7H10 Norbornene 3 A' 2946 3397 451 0.867
C7H10 Norbornene 4 A' 2918 3347 429 0.872
C7H10 Norbornene 5 A' 2876 3279 403 0.877
C7H10 Norbornene 6 A' 2871 3275 404 0.877
C7H10 Norbornene 26 A" 2946 3385 439 0.870
C7H10 Norbornene 27 A" 2918 3343 425 0.873
C7H10 Norbornene 28 A" 2871 3273 402 0.877
C3O2 Carbon suboxide 6 Πu 550 449 -101 1.225
C3O2 Carbon suboxide 7 Πu 61 121 60 0.505
HCNO fulminic acid 5 torsion Π 224 -534 -758 -0.419
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.429
CH3SeCH3 dimethylselenide 1 A1 2992 3418 426 0.875
CH3SeCH3 dimethylselenide 12 B1 2992 3393 401 0.882
CH3SeCH3 dimethylselenide 16 B2 2992 3417 425 0.876
CH3CCl2CH3 Propane, 2,2-dichloro- 1 A1 3001 3431 430 0.875
CH3CCl2CH3 Propane, 2,2-dichloro- 10 A2 2908 3413 505 0.852
CH3CCl2CH3 Propane, 2,2-dichloro- 15 B1 2988 3415 427 0.875
CH3CCl2CH3 Propane, 2,2-dichloro- 21 B2 3001 3430 429 0.875
C2H4F2 1,2-difluoroethane 10 torsion Au 117 75 -42 1.555
C2H4F2 1,2-difluoroethane 10 A 147 103 -44 1.434
C6H6 Benzvalene 3 A1 2995 3396 401 0.882
C6H6 Benzvalene 10 A1 996 812 -184 1.226
CH3PHCH3 dimethylphosphine 1 A' 2975 3408 433 0.873
CH3PHCH3 dimethylphosphine 2 A' 2975 3401 426 0.875
CH3PHCH3 dimethylphosphine 14 A" 2985 3407 422 0.876
CH3PHCH3 dimethylphosphine 15 A" 2985 3401 416 0.878
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 128 -36 1.278
CH2CHCH2F Allyl Fluoride 21 A 108 88 -20 1.223
H2CS- thioformaldehyde anion 4 B1 450 -434 -884 -1.037
CH3Li methyl lithium 1 A1 2780 3201 421 0.868
CH3Li methyl lithium 4 E 2820 3352 532 0.841
CH3Li methyl lithium 6 E 409 598 190 0.683
GaAs Gallium arsenide 1 Σ 209 409 200 0.511
CaO Calcium monoxide 1 Σ 723 588 -135 1.230
GeO2 Germanium dioxide 2 Σu 1062 857 -205 1.239
GeO2 Germanium dioxide 3 Πu 196 129 -67 1.519
LiOH lithium hydroxide 2 Σ 871 1249 378 0.697
LiOH lithium hydroxide 3 Π 257 697 440 0.368
Si2H6 disilane 4 torsion A1u 131 85 -46 1.539
Si2H6 disilane 7 Eg 2155 2589 434 0.832
Si2H6 disilane 10 Eu 2179 2596 417 0.839
CFCl2 dichlorofluoromethyl radical 2 A' 747 595 -152 1.255
CH3CHCH3 Isopropyl radical 3 A' 2920 3332 412 0.876
CH3CHCH3 Isopropyl radical 14 A" 2920 3388 468 0.862
CH3CHCH3 Isopropyl radical 15 A" 2920 3332 412 0.876
C2H5 Ethyl radical 2 A' 2842 3316 474 0.857
C2H5 Ethyl radical 9 A' 528 418 -110 1.262
C2H5 Ethyl radical 11 A" 2987 3389 402 0.881
CH3 Methyl radical 2 torsion A2" 606 -182 -789 -3.329
CNN Diazocarbene 3 Π 396 267 -129 1.485
SF6 Sulfur Hexafluoride 1 A1g 774 580 -194 1.334
SF6 Sulfur Hexafluoride 4 T1u 616 362 -253 1.699
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.717
SF6 Sulfur Hexafluoride 6 T2u 347 214 -133 1.625
HOCO Hydrocarboxyl radical 5 A' 620 500 -120 1.240
HCO Formyl radical 1 A' 2434 2835 401 0.859
C2H3 vinyl 2 A' 2953 3362 409 0.878
HCCF Fluoroacetylene 5 Π 367 303 -64 1.210
HNCS Isothiocyanic acid 4 A' 615 886 271 0.694
HNCS Isothiocyanic acid 6 A" 539 437 -102 1.233
CH3SO2NH2 methanesulfonamide 10 A' 778 539 -239 1.443
CH3SO2NH2 methanesulfonamide 11 A' 689 501 -188 1.374
CH3SO2NH2 methanesulfonamide 12 A' 533 277 -256 1.924
CH3SO2NH2 methanesulfonamide 13 A' 493 244 -249 2.024
CH3SO2NH2 methanesulfonamide 14 A' 318 185 -133 1.719
CH3SO2NH2 methanesulfonamide 18 A" 1315 1074 -241 1.224
CH3SO2NH2 methanesulfonamide 19 A" 1166 970 -196 1.202
CH3SO2NH2 methanesulfonamide 21 A" 429 252 -177 1.703
CH2Cl chloromethyl radical 4 B1 402 -488 -890 -0.823
HNC+ hydrogen isocyanide cation 3 Π 578 355 -223 1.629
TeO2 Tellurium Dioxide 1 A1 823 669 -154 1.231
TeO2 Tellurium Dioxide 3 B2 853 678 -175 1.257
SeO2 Selenium dioxide 2 A1 373 305 -67 1.220
SeO2 Selenium dioxide 3 B2 966 777 -189 1.243
SO2 Sulfur dioxide 1 A1 1151 951 -201 1.211
SO2 Sulfur dioxide 2 A1 518 391 -126 1.323
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 765 -300 1.392
SO3 Sulfur trioxide 2 A2" 498 163 -335 3.061
SO3 Sulfur trioxide 3 E' 1391 969 -422 1.435
SO3 Sulfur trioxide 4 E' 530 271 -259 1.958
PF5 Phosphorus pentafluoride 1 A1' 816 645 -171 1.266
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.432
PF5 Phosphorus pentafluoride 6 E' 533 361 -172 1.475
PF5 Phosphorus pentafluoride 7 torsion E' 174 66 -108 2.640
PF5 Phosphorus pentafluoride 8 E" 520 354 -166 1.468
NH3 Ammonia 2 torsion A1 950 1421 471 0.668
KH Potassium hydride 1 Σ 955 1409 454 0.678
MgH2 magnesium dihydride 2 Σu 1572 2272 700 0.692
HNO3 Nitric acid 6 A' 647 501 -146 1.293
HNO3 Nitric acid 7 A' 579 410 -169 1.411
HNO3 Nitric acid 8 A" 762 531 -231 1.436
H2O2 Hydrogen peroxide 4 torsion A 371 195 -176 1.898
N2 Nitrogen diatomic 1 Σg 1733 1385 -349 1.252
F2 Fluorine diatomic 1 Σg 894 1319 425 0.678
HN3 hydrogen azide 5 A' 534 408 -126 1.309
HN3 hydrogen azide 6 A" 607 460 -147 1.320
HN3+ Hydrazoic acid cation 4 A' 850 683 -167 1.245
GaF3 Gallium trifluoride 2 A2" 202 126 -76 1.608
GaF3 Gallium trifluoride 3 E' 745 396 -349 1.881
GaF3 Gallium trifluoride 4 E' 192 -285 -477 -0.675
NF3 Nitrogen trifluoride 4 E 492 405 -87 1.216
GeF4 Germanium tetrafluoride 2 E 203 157 -46 1.296
GeF4 Germanium tetrafluoride 3 T2 807 610 -197 1.323
GeF4 Germanium tetrafluoride 4 T2 274 199 -75 1.378
SF4 Sulfur tetrafluoride 4 A1 228 538 310 0.423
SF4 Sulfur tetrafluoride 9 B2 475 353 -122 1.345
IF5 pentafluoroiodine 1 A1 710 505 -205 1.407
IF5 pentafluoroiodine 2 A1 616 441 -175 1.395
IF5 pentafluoroiodine 3 A1 318 236 -82 1.345
IF5 pentafluoroiodine 4 B1 276 164 -112 1.681
IF5 pentafluoroiodine 5 B2 604 449 -155 1.345
IF5 pentafluoroiodine 8 E 324 259 -65 1.252
IF5 pentafluoroiodine 9 E 189 123 -66 1.538
CaBr2 Calcium dibromide 3 Πu 72 52 -20 1.387
NH2OH hydroxylamine 9 torsion A" 386 170 -216 2.276
SiH4 Silane 3 T2 2191 2640 449 0.830
HeH+ Helium hydride cation 1 Σ 2911 2385 -526 1.221
N2O Nitrous oxide 3 Π 589 423 -166 1.393
OClO- Chlorine dioxide anion 1 A1 790 525 -265 1.504
OClO- Chlorine dioxide anion 2 A1 418 178 -240 2.346
OClO- Chlorine dioxide anion 3 B2 823 529 -294 1.557
OClO Chlorine dioxide 1 A1 946 683 -262 1.384
OClO Chlorine dioxide 2 A1 448 237 -210 1.885
OClO Chlorine dioxide 3 B2 1110 318 -793 3.496
NO+ nitric oxide cation 1 Σ 2344 1879 -465 1.247
NO2 Nitrogen dioxide 2 A1 750 610 -140 1.230
NO2+ Nitrogen dioxide cation 1 Σg 1397 1147 -250 1.218
NO2+ Nitrogen dioxide cation 3 Πu 639 396 -243 1.614
BCl3+ Boron Trichloride cation 3 E' 1104 804 -300 1.374
N2O4 Dinitrogen tetroxide 4 torsion Au 82 56 -26 1.454
N2O4 Dinitrogen tetroxide 6 B1u 755 597 -159 1.266
N2O4 Dinitrogen tetroxide 7 B2g 657 422 -235 1.558
N2O4 Dinitrogen tetroxide 9 B2u 265 72 -193 3.682
N2O4 Dinitrogen tetroxide 11 B3g 480 340 -140 1.411
N2O4 Dinitrogen tetroxide 12 B3u 425 251 -174 1.690
C3O Tricarbon monoxide 5 Π 109 168 59 0.648
AsSe Arsenic monoselenide 1 Σ 280 434 154 0.644
NaO2 Sodium superoxide 2 A1 391 673 283 0.580
NaO2 Sodium superoxide 3 B2 333 545 213 0.610
SiC2 Silicon dicarbide 3 B2 196 -121 -318 -1.618
C4 Carbon tetramer 4 Πg 323 -228 -551 -1.414
C4 Carbon tetramer 5 Πu 160 88 -72 1.809
NaLi lithium sodium 1 Σ 256 399 143 0.642
S3 Sulfur trimer 2 A1 281 608 327 0.462
BH3CO Borane carbonyl 5 E 2444 2871 427 0.851
NI3 Nitrogen triiodide 1 A1 279 441 162 0.633
NI3 Nitrogen triiodide 3 E 354 534 180 0.663
GaCl3 Gallium trichloride 2 A2" 143 113 -30 1.266
GaCl3 Gallium trichloride 3 E' 464 363 -101 1.279
GaCl3 Gallium trichloride 4 E' 131 -20 -151 -6.651
H2S2 Disulfane 4 torsion A 417 324 -93 1.287
SeF4 Selenium tetrafluoride 1 A1 747 595 -152 1.255
SeF4 Selenium tetrafluoride 3 A1 361 271 -90 1.330
SeF4 Selenium tetrafluoride 4 A1 156 60 -96 2.603
SeF4 Selenium tetrafluoride 9 B2 409 292 -117 1.402
SiHF3 trifluorosilane 3 A1 425 340 -85 1.251
SiH3Cl chlorosilane 4 E 2195 2629 434 0.835
SiH3NH2 Silane, amino 2 A' 2172 2602 430 0.835
BH3NH3 borane ammonia 2 A1 2299 2781 482 0.827
BH3NH3 borane ammonia 8 E 2406 2946 540 0.817
SiH2D2 silane-d2 1 A1 2189 2602 413 0.841
SiH2D2 silane-d2 8 B2 1601 2636 1035 0.607
N(SiH3)3 trisilylamine 1 A' 2180 2610 430 0.835
GaF Gallium monofluoride 1 Σ 616 1023 407 0.602
MgH magnesium monohydride 1 Σ 1432 1920 488 0.746
C2H4O4 Formic acid dimer 2 Ag 2949 2111 -838 1.397
C2H4O4 Formic acid dimer 9 Ag 137 252 115 0.544
C2H4O4 Formic acid dimer 16 Bg 230 330 100 0.696
C2H4O4 Formic acid dimer 24 Bu 268 596 328 0.450
BH2NH2 Boranamine 2 A1 2495 2908 413 0.858
BH2NH2 Boranamine 10 B2 2564 3051 487 0.840
NH4 Ammonium radical 2 E 1581 992 -589 1.593
BH3PH3 borane phosphine 7 E 2426 2964 538 0.818
B2H6 Diborane 1 Ag 2530 2952 422 0.857
B2H6 Diborane 6 B1g 2596 3104 508 0.836
B2H6 Diborane 12 B2u 2609 3107 498 0.840
B2H6 Diborane 16 B3u 2520 2952 432 0.854
B5H9 pentaborane9 1 A1 2628 3084 456 0.852
B5H9 pentaborane9 2 A1 2610 3068 458 0.851
B5H9 pentaborane9 13 B1 240 670 430 0.358
B5H9 pentaborane9 14 B2 2610 3058 448 0.853
B5H9 pentaborane9 16 B2 1036 849 -187 1.220
B5H9 pentaborane9 18 B2 600 454 -146 1.322
B5H9 pentaborane9 19 E 2610 3063 453 0.852
B5H9 pentaborane9 22 E 1409 1173 -236 1.201
OBrO Bromine dioxide radical 1 A1 799 652 -147 1.226
OBrO Bromine dioxide radical 2 A1 312 222 -90 1.404
OBrO Bromine dioxide radical 3 B2 849 533 -315 1.592
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.649
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.677
NCO isocyanato radical 3 Π 535 440 -95 1.216
S2N2 Disulfur dinitride 6 B3u 474 323 -151 1.467
Na2 Sodium diatomic 1 Σg 158 463 305 0.341
CHFCl Chlorofluoromethyl radical 6 A 540 374 -166 1.446
NH2NN+ hydrazoic acid, protonated 6 A' 489 381 -108 1.284
NH2NN+ hydrazoic acid, protonated 9 A" 418 329 -89 1.269
H2CNCN cyanamide, methylene 3 A' 2208 3232 1024 0.683
H2CNCN cyanamide, methylene 4 A' 1621 2183 562 0.742
C2H3NO Nitrosoethylene 11 A' 490 297 -193 1.647
H2COO Dioxymethyl radical 8 A" 848 631 -217 1.345
SNO Nitrogen oxide sulfide 3 A' 792 478 -314 1.658
ONNO NO dimer 2 A1 239 519 279 0.461
ONNO NO dimer 3 A1 135 242 107 0.557
ONNO NO dimer 4 torsion A2 117 190 73 0.616
ONNO NO dimer 6 B2 429 671 241 0.640
INO Nitrosyl iodide 2 A' 216 558 342 0.387
INO Nitrosyl iodide 3 A' 470 296 -174 1.590
AlNC Aluminum isocyanide 3 Π 100 66 -34 1.506
HOSH hydrogen thioperoxide 6 A 445 349 -96 1.276
SiH5+ Silane, protonated 1 A' 3694 4270 576 0.865
NSO sulfinyl amidogen 1 A' 1202 940 -262 1.279
NSO sulfinyl amidogen 2 A' 1010 649 -361 1.556