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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=FULL/6-31G
Calculated values were scaled by 0.9501.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 215 70 0.673
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 793 -213 1.268
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.327
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.330
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 215 -118 1.548
C2H6O2S Dimethyl sulfone 8 A1 496 361 -135 1.372
C2H6O2S Dimethyl sulfone 9 A1 294 214 -80 1.377
C2H6O2S Dimethyl sulfone 13 A2 326 209 -117 1.559
C2H6O2S Dimethyl sulfone 19 B1 396 273 -123 1.451
C2H6O2S Dimethyl sulfone 20 B1 262 173 -89 1.516
C2H6O2S Dimethyl sulfone 27 B2 465 317 -148 1.469
C6H6 Benzene 8 B2g 703 471 -232 1.492
C2H4+ Ethylene cation 4 torsion Au 84 -206 -290 -0.408
C2H2 Acetylene 4 Πg 612 373 -239 1.640
HCN+ hydrogen cyanide cation 1 Σ 3050 3870 820 0.788
HCN+ hydrogen cyanide cation 2 Σ 1800 2846 1046 0.633
CH3CCH propyne 9 E 633 492 -141 1.287
CH3CCH propyne 10 E 328 -33 -361 -9.792
CH3CN Acetonitrile 8 E 362 281 -81 1.288
CHONH2 formamide 12 torsion A" 289 437 148 0.661
HNCO Isocyanic acid 6 A" 656 498 -159 1.319
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.665
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
CH3COOCH3 methyl acetate 27 torsion A" 110 77 -33 1.429
C13H10 Fluorene 29 A2 566 349 -217 1.621
C13H10 Fluorene 30 A2 430 293 -137 1.469
C10H8 naphthalene 12 Au 581 429 -152 1.354
C10H8 naphthalene 27 B2g 770 407 -363 1.894
C10H8 naphthalene 28 B2g 461 -364 -825 -1.266
C9H8 Indene 40 A" 690 492 -199 1.404
C9H8 Indene 41 A" 549 406 -143 1.352
C6H5CN phenyl cyanide 19 B1 688 508 -180 1.355
C6H5CHO benzaldehyde 32 A" 688 459 -229 1.498
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 536 -151 1.281
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.314
C6H4O2 parabenzoquinone 16 B2g 794 585 -209 1.358
C6H4O2 parabenzoquinone 17 B2g 241 183 -58 1.315
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.473
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
CHCCH2CH3 1-Butyne 15 A' 197 139 -57 1.411
CHCCH2CH3 1-Butyne 24 torsion A" 213 145 -67 1.464
C3H6O 2-Propen-1-ol 24 A 188 98 -91 1.927
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.445
CH2ClCHO chloroacetaldehyde 15 A" 59 130 71 0.452
C6H5Cl chlorobenzene 18 B1 685 506 -179 1.354
C3H2N2 Malononitrile 6 A1 167 124 -43 1.342
C3H2N2 Malononitrile 8 A2 367 286 -81 1.282
C3H2N2 Malononitrile 11 B1 337 265 -72 1.271
C3H2N2 Malononitrile 15 B2 366 289 -77 1.267
C3F6 hexafluoropropene 21 A" 60 19 -41 3.096
C4H9N Pyrrolidine 36 A" 65 6 -59 10.296
CO2 Carbon dioxide 3 Πu 667 495 -172 1.347
C5H8 Cyclopentene 18 torsion A' 254 115 -139 2.201
C8H8 cubane 8 Eu 617 379 -238 1.627
C2H2N2O Furazan 15 B2 888 637 -251 1.394
CH2N4 1H-Tetrazole 11 A' 925 730 -195 1.267
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
N3P3 1,3,5,2,4,6-Triazatriphosphorine 5 E' 1141 859 -282 1.328
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 434 -284 1.655
CH2NN diazomethane 6 B1 406 228 -178 1.784
C6F6 hexafluorobenzene 7 B2g 719 216 -503 3.334
C6F6 hexafluorobenzene 8 B2g 205 105 -100 1.961
SiC silicon monocarbide 1 Σ 953 730 -223 1.306
HOCN cyanic acid 5 A' 460 320 -140 1.435
C4H6O2 2,3-Butanedione 21 torsion Bg 240 115 -125 2.080
CH(CN)3 tricyanomethane 12 E 149 114 -35 1.306
C4H2 Diacetylene 7 Πg 482 -822 -1304 -0.586
C4H2 Diacetylene 8 Πu 630 439 -191 1.435
C4H2 Diacetylene 9 Πu 231 107 -124 2.158
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 954 -437 1.458
C2N2 Cyanogen 5 Πu 234 178 -56 1.316
F2CCCF2 tetrafluoroallene 11 E 90 65 -25 1.391
C6H5F Fluorobenzene 18 B1 685 455 -230 1.507
OCS Carbonyl sulfide 3 Π 520 398 -122 1.307
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 16 A" 984 725 -259 1.357
C2H3NO3 Oxamic acid 17 A" 815 626 -189 1.303
C2H3NO3 Oxamic acid 18 A" 745 580 -165 1.285
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.465
C3H6O Oxetane 7 A1 1018 793 -225 1.284
C3H6O Oxetane 18 B1 90 -80 -170 -1.121
C3H6O Oxetane 23 B2 1228 930 -298 1.321
C3O2 Carbon suboxide 6 Πu 550 320 -230 1.720
C3O2 Carbon suboxide 7 Πu 61 -199 -260 -0.307
HCNO fulminic acid 5 torsion Π 224 -412 -636 -0.544
C6H4F2 1,4-difluorobenzene 16 B2g 692 435 -257 1.590
CH3OC2H5 Ethane, methoxy- 29 A" 248 191 -57 1.296
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 524 -148 1.282
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 710 -2368 4.334
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 241 -85 1.352
P(CH3)3 trimethylphosphine 22 E 259 175 -84 1.476
CH3SSCH3 Disulfide, dimethyl 10 A 509 396 -113 1.285
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.267
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.586
C6H8 1,4-Cyclohexadiene 19 B1u 108 46 -62 2.325
C6H6 Benzvalene 10 A1 996 766 -230 1.301
C4H2N2 Fumaronitrile 12 Bg 383 282 -101 1.358
H2CS- thioformaldehyde anion 4 B1 450 54 -396 8.383
CH2ClCCCl 1,3-dichloropropyne 8 A' 424 327 -97 1.297
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 209 -73 1.350
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 206 -131 1.638
C4H6O Cyclobutanone 13 A2 909 690 -219 1.318
GeO2 Germanium dioxide 3 Πu 196 92 -103 2.115
LiOH lithium hydroxide 3 Π 257 454 198 0.565
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.379
FCN Cyanogen fluoride 3 Π 451 308 -143 1.463
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.781
CCl2 dichloromethylene 3 B2 758 563 -195 1.346
CFCl2 dichlorofluoromethyl radical 2 A' 747 536 -211 1.394
FCO Carbonyl fluoride 1 A' 1862 2350 488 0.792
FCO+ Carbonyl fluoride cation 3 Π 650 425 -225 1.529
HCCl Chloromethylene 3 A' 812 631 -181 1.287
C2H Ethynyl radical 3 torsion Π 372 770 399 0.482
CH3OO methylperoxy radical 12 torsion A" 170 116 -54 1.465
CH3 Methyl radical 2 torsion A2" 606 459 -147 1.321
CNN Diazocarbene 3 Π 396 265 -131 1.496
SF6 Sulfur Hexafluoride 1 A1g 774 567 -206 1.364
SF6 Sulfur Hexafluoride 4 T1u 616 382 -233 1.610
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.630
SF6 Sulfur Hexafluoride 6 T2u 347 210 -137 1.652
CH2OH Hydroxymethyl radical 9 torsion A 234 418 184 0.560
HCO Formyl radical 1 A' 2434 3125 691 0.779
HCO Formyl radical 2 A' 1868 2313 445 0.808
HCCN cyanomethylene 5 Π 129 -594 -723 -0.217
SO2F2 Sulfuryl fluoride 1 A1 1269 993 -276 1.278
SO2F2 Sulfuryl fluoride 2 A1 848 626 -222 1.355
SO2F2 Sulfuryl fluoride 3 A1 544 363 -181 1.497
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.733
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.705
SO2F2 Sulfuryl fluoride 6 B1 885 657 -228 1.347
SO2F2 Sulfuryl fluoride 7 B1 539 328 -211 1.642
SO2F2 Sulfuryl fluoride 8 B2 1502 1147 -355 1.309
SO2F2 Sulfuryl fluoride 9 B2 553 350 -203 1.579
HNCS Isothiocyanic acid 6 A" 539 374 -165 1.442
CH3SO2NH2 methanesulfonamide 11 A' 689 541 -148 1.272
CH3SO2NH2 methanesulfonamide 12 A' 533 372 -161 1.433
CH3SO2NH2 methanesulfonamide 13 A' 493 330 -163 1.492
CH3SO2NH2 methanesulfonamide 14 A' 318 222 -96 1.431
CH3SO2NH2 methanesulfonamide 21 A" 429 294 -135 1.459
C6H6 Trimethylenecycopropane 10 A2" 212 163 -49 1.301
C6H6 Trimethylenecycopropane 20 E" 340 195 -145 1.742
CHCl2 dichloromethyl radical 4 A' 190 272 82 0.698
CBr2 dibromomethylene 3 B2 660 499 -161 1.322
CH2Cl chloromethyl radical 4 B1 402 -254 -656 -1.585
SO2 Sulfur dioxide 2 A1 518 381 -137 1.359
SO3 Sulfur trioxide 1 A1' 1065 840 -225 1.268
SO3 Sulfur trioxide 2 A2" 498 290 -208 1.718
SO3 Sulfur trioxide 4 E' 530 360 -170 1.473
SeS- selenium monosulfide anion 1 Σ 466 342 -123 1.361
C2Cl2 dichloroacetylene 4 Πg 333 262 -71 1.271
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
HClO4 perchloric acid 3 A' 1180 755 -425 1.562
HClO4 perchloric acid 4 A' 1038 688 -350 1.509
HClO4 perchloric acid 5 A' 711 440 -271 1.617
HClO4 perchloric acid 6 A' 569 338 -231 1.683
HClO4 perchloric acid 7 A' 548 291 -257 1.885
HClO4 perchloric acid 8 A' 405 210 -195 1.933
HClO4 perchloric acid 9 A" 1242 747 -495 1.663
HClO4 perchloric acid 10 A" 576 345 -231 1.670
HClO4 perchloric acid 11 A" 408 224 -184 1.825
HClO4 perchloric acid 12 A" 191 -58 -249 -3.297
BF3+ boron trifluoride cation 5 B2 1791 3066 1275 0.584
PF5 Phosphorus pentafluoride 1 A1' 816 645 -171 1.265
PF5 Phosphorus pentafluoride 4 A2" 575 426 -149 1.349
PF5 Phosphorus pentafluoride 6 E' 533 394 -139 1.353
PF5 Phosphorus pentafluoride 8 E" 520 366 -154 1.420
NH3 Ammonia 2 torsion A1 950 668 -282 1.421
SOCl2 thionyl chloride 2 A' 492 298 -194 1.650
SOCl2 thionyl chloride 3 A' 344 210 -134 1.635
SOCl2 thionyl chloride 4 A' 194 88 -106 2.200
SOCl2 thionyl chloride 5 A" 455 291 -164 1.566
SOCl2 thionyl chloride 6 A" 284 176 -108 1.611
H2O2 Hydrogen peroxide 4 torsion A 371 151 -220 2.458
O2 Oxygen diatomic 1 Σg 1556 873 -684 1.783
O2+ diatomic oxygen cation 1 Σg 1873 197 -1676 9.487
Cl2 Chlorine diatomic 1 Σg 554 420 -134 1.319
HN3 hydrogen azide 4 A' 1151 896 -254 1.284
HN3 hydrogen azide 6 A" 607 437 -170 1.389
HN3+ Hydrazoic acid cation 2 A' 1850 3073 1223 0.602
HN3+ Hydrazoic acid cation 4 A' 850 466 -384 1.825
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.455
F2SO Thionyl Fluoride 2 A' 808 608 -200 1.329
F2SO Thionyl Fluoride 3 A' 530 365 -166 1.454
F2SO Thionyl Fluoride 4 A' 378 216 -162 1.748
F2SO Thionyl Fluoride 5 A" 747 576 -171 1.297
F2SO Thionyl Fluoride 6 A" 393 262 -131 1.498
FOOF Perfluoroperoxide 1 A 1210 724 -486 1.671
FOOF Perfluoroperoxide 4 torsion A 202 158 -44 1.274
NF3 Nitrogen trifluoride 4 E 492 378 -114 1.300
SF4 Sulfur tetrafluoride 1 A1 892 684 -208 1.303
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.035
SeF6 Selenium hexafluoride 4 T1u 437 337 -100 1.296
SeF6 Selenium hexafluoride 5 T2g 405 307 -98 1.321
SeF6 Selenium hexafluoride 6 T2u 264 194 -70 1.364
BeBr2 Beryllium bromide 3 Πu 207 325 118 0.638
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.265
BrF3 Bromine trifluoride 2 A1 552 435 -117 1.270
BrF3 Bromine trifluoride 4 B1 242 189 -53 1.283
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 2 A1 587 416 -171 1.409
BrF5 bromine pentafluoride 3 A1 369 282 -87 1.310
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.412
BrF5 bromine pentafluoride 8 E 415 306 -109 1.355
BrF5 bromine pentafluoride 9 E 237 164 -73 1.441
ClF3 Chlorine trifluoride 1 A1 752 574 -178 1.310
ClF3 Chlorine trifluoride 2 A1 529 346 -183 1.528
ClF3 Chlorine trifluoride 3 A1 328 183 -145 1.790
ClF3 Chlorine trifluoride 4 B1 328 206 -122 1.596
ClF3 Chlorine trifluoride 6 B2 442 280 -162 1.581
N2O Nitrous oxide 3 Π 589 367 -222 1.603
ClSSCl Disulfur dichloride 1 A 546 377 -169 1.447
ClSSCl Disulfur dichloride 3 A 202 143 -59 1.414
ClSSCl Disulfur dichloride 4 torsion A 95 68 -27 1.397
ClSSCl Disulfur dichloride 6 B 244 172 -72 1.415
NCl3 nitrogen trichloride 1 A1 538 414 -124 1.301
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
NCl3 nitrogen trichloride 3 E 642 495 -147 1.296
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
O3 Ozone 3 B2 1042 2887 1845 0.361
OClO- Chlorine dioxide anion 1 A1 790 556 -234 1.422
OClO- Chlorine dioxide anion 2 A1 418 254 -164 1.645
OClO Chlorine dioxide 1 A1 946 748 -197 1.264
OClO Chlorine dioxide 2 A1 448 320 -128 1.399
OClO Chlorine dioxide 3 B2 1110 605 -505 1.834
SiO Silicon monoxide 1 Σ 1230 951 -279 1.293
NO Nitric oxide 1 Σ 1876 4322 2446 0.434
NO+ nitric oxide cation 1 Σ 2344 1671 -673 1.403
NO2 Nitrogen dioxide 3 B2 1618 2041 423 0.793
NO2+ Nitrogen dioxide cation 3 Πu 639 371 -268 1.721
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 154 -64 1.414
S8 Octasulfur 4 B2 243 183 -60 1.331
S8 Octasulfur 5 E1 471 352 -119 1.337
S8 Octasulfur 6 E1 191 141 -50 1.357
S8 Octasulfur 7 E2 475 365 -110 1.301
S8 Octasulfur 8 E2 152 113 -39 1.348
S8 Octasulfur 11 E3 248 180 -68 1.375
N2O3 Dinitrogen trioxide 5 A' 627 479 -148 1.310
N2O3 Dinitrogen trioxide 7 A' 205 130 -75 1.576
N2O3 Dinitrogen trioxide 9 torsion A" 63 168 105 0.375
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
SF5 Sulfur pentafluoride 3 A1 554 340 -213 1.627
SF5 Sulfur pentafluoride 8 E 525 364 -161 1.443
SF5 Sulfur pentafluoride 9 E 387 243 -145 1.596
C3O Tricarbon monoxide 4 Π 581 438 -143 1.327
C3O Tricarbon monoxide 5 Π 109 -86 -195 -1.261
NS Mononitrogen monosulfide 1 Σ 1204 688 -517 1.751
NaO2 Sodium superoxide 1 A1 1094 767 -327 1.426
NaO2 Sodium superoxide 3 B2 333 562 230 0.592
VO Vanadium monoxide 1 Σ 1002 2436 1434 0.411
SiC2 Silicon dicarbide 3 B2 196 -266 -463 -0.737
C3 carbon trimer 3 Πu 63 -144 -207 -0.442
C5H5- cylopentadienyl anion 8 E1" 625 474 -151 1.319
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.391
LiO2 Lithium dioxide 1 A1 1094 783 -311 1.397
LiO2 Lithium dioxide 3 B2 509 2492 1983 0.204
TiO Titanium monoxide 1 Σ 1000 1713 713 0.584
PO2 Phosphorus dioxide 3 B2 1328 2381 1053 0.558
C4 Carbon tetramer 4 Πg 323 -416 -739 -0.777
C4 Carbon tetramer 5 Πu 160 46 -114 3.456
P2 Phosphorus diatomic 1 Σg 775 509 -266 1.522
AsP Arsenic monophosphide 1 Σ 600 414 -186 1.449
ClOOCl Dichlorine dioxide 1 A 750 556 -194 1.348
S3- Sulfur trimer anion 3 B2 594 -942 -1536 -0.631
S3 Sulfur trimer 1 A1 581 451 -130 1.290
S3 Sulfur trimer 2 A1 281 206 -75 1.366
Si2 Silicon diatomic 1 Σg 507 393 -114 1.289
H2S2 Disulfane 3 A 515 399 -115 1.289
H2S2 Disulfane 4 torsion A 417 318 -100 1.314
SeF4 Selenium tetrafluoride 4 A1 156 84 -72 1.855
FSSF Difluorodisulfane 2 A 615 400 -215 1.538
FSSF Difluorodisulfane 3 A 301 188 -113 1.601
FSSF Difluorodisulfane 4 torsion A 183 127 -56 1.439
FSSF Difluorodisulfane 6 B 320 221 -99 1.449
SiH2D2 silane-d2 6 B1 2183 1515 -668 1.441
SiH2D2 silane-d2 8 B2 1601 2096 495 0.764
SF5Cl sulfur chloropentafluoride 2 A1 705 542 -163 1.301
SF5Cl sulfur chloropentafluoride 3 A1 603 409 -193 1.473
SF5Cl sulfur chloropentafluoride 4 A1 404 268 -136 1.508
SF5Cl sulfur chloropentafluoride 5 B1 504 307 -197 1.641
SF5Cl sulfur chloropentafluoride 9 E 592 357 -236 1.661
SF5Cl sulfur chloropentafluoride 10 E 441 264 -176 1.667
SF5Cl sulfur chloropentafluoride 11 E 273 161 -112 1.692
SF2 sulfur difluoride 2 A1 355 249 -106 1.423
SO Sulfur monoxide 1 Σ 1054 607 -447 1.737
HSSSH trisulfane 3 A 480 375 -105 1.281
HSSSH trisulfane 3 A' 480 374 -106 1.283
HSSSH trisulfane 5 A' 240 155 -85 1.553
BrCl Bromine monochloride 1 Σ 441 347 -94 1.271
PF2 Phosphorus difluoride 2 A1 366 274 -92 1.335
HOClO Chlorous acid 4 A 592 338 -254 1.752
HSiCl Chlorosilylene 3 A' 523 412 -110 1.268
SiCl Clorosilylidyne 1 Σ 531 414 -117 1.284
H3O+ hydronium cation 2 A1 954 525 -430 1.819
SBr2 Sulfur dibromide 1 A1 405 312 -93 1.297
HNO Nitrosyl hydride 3 A' 1501 1145 -356 1.311
PO Phosphorus monoxide 1 Σ 1220 935 -285 1.305
ClONO2 Chlorine nitrate 5 A' 563 397 -167 1.420
ClONO2 Chlorine nitrate 6 A' 434 267 -167 1.625
ClONO2 Chlorine nitrate 7 A' 273 180 -93 1.518
ClONO2 Chlorine nitrate 8 A" 711 556 -155 1.280
ClONO2 Chlorine nitrate 9 torsion A" 124 89 -35 1.392
ClO Monochlorine monoxide 1 Σ 843 1216 374 0.693
SCN thiocyanato radical 1 Σ 1942 2809 867 0.691
AsCl Arsenic monochloride 1 Σ 439 344 -95 1.275
PN Phosphorus mononitride 1 Σ 1323 766 -557 1.726
CH2CS Thioketene 6 B1 414 308 -106 1.344
B4H10 Tetraborane(10) 11 A1 785 555 -230 1.414
B4H10 Tetraborane(10) 12 A1 559 230 -329 2.431
B4H10 Tetraborane(10) 19 A2 662 435 -227 1.522
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
FSN Thiazyl fluoride 2 A' 640 453 -187 1.412
FSN Thiazyl fluoride 3 A' 366 231 -135 1.583
BH3PH3 borane phosphine 5 A1 572 391 -181 1.462
B5H9 pentaborane9 13 B1 240 628 388 0.382
B5H9 pentaborane9 16 B2 1036 764 -272 1.356
B5H9 pentaborane9 18 B2 600 432 -168 1.390
B5H9 pentaborane9 22 E 1409 1081 -328 1.303
CaS Calcium sulfide 1 Σ 459 350 -109 1.312
SSO Disulfur monoxide 3 A' 380 291 -89 1.305
OBrO Bromine dioxide radical 3 B2 849 574 -275 1.480
OPCl Phosphorus oxychloride 1 A' 1263 915 -348 1.381
OPCl Phosphorus oxychloride 3 A' 492 215 -277 2.291
BrOBr Bromine oxide 1 A1 533 409 -124 1.304
H3AlO3 Aluminum hydroxide 8 E' 655 408 -247 1.606
S2 Sulfur diatomic 1 Σg 720 473 -247 1.522
S2N2 Disulfur dinitride 1 Ag 913 498 -415 1.834
S2N2 Disulfur dinitride 2 Ag 632 379 -253 1.669
S2N2 Disulfur dinitride 4 B2u 790 66089 65300 0.012
S2N2 Disulfur dinitride 5 B3g 898 616 -282 1.459
H2POH Phosphinous acid 9 A" 375 228 -148 1.649
AsN Arsenic mononitride 1 Σ 1058 618 -440 1.713
Mg2 Magnesium diatomic 1 Σg 48 19 -29 2.484
CHFCl Chlorofluoromethyl radical 6 A 540 351 -189 1.538
BrONO2 Bromine nitrate 5 A' 564 387 -177 1.458
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.503
NH2NN+ hydrazoic acid, protonated 6 A' 489 236 -253 2.071
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
ClSO Sulfur chloride oxide 1 A' 1163 829 -334 1.403
H2COO Dioxymethyl radical 6 A' 908 560 -348 1.622
NNS Nitrogen sulfide 1 Σ 2048 1511 -536 1.355
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.624
ONNO NO dimer 1 A1 1868 1337 -531 1.397
ONNO NO dimer 2 A1 239 370 131 0.646
ONNO NO dimer 3 A1 135 249 114 0.540
ONNO NO dimer 4 torsion A2 117 242 125 0.483
SSCl2 Thiothionyl chloride 2 A' 403 244 -159 1.651
SSCl2 Thiothionyl chloride 5 A" 377 222 -155 1.697
AlNC Aluminum isocyanide 3 Π 100 168 68 0.595
SFCl Sulfur chloride fluoride 2 A' 552 411 -141 1.344
SFCl Sulfur chloride fluoride 3 A' 277 188 -89 1.475
ClONO chlorine nitrite 2 A' 858 671 -187 1.278
ClONO chlorine nitrite 4 A' 406 317 -89 1.282
ClONO chlorine nitrite 5 A' 270 176 -94 1.538
BrOO Bromine dioxide 1 A' 1487 2494 1007 0.596
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.621
BrONO Bromine nitrite 2 A' 836 633 -203 1.321
BrONO Bromine nitrite 4 A' 391 286 -105 1.367
C60 Buckminsterfullerene 45 Hu 535 1472 937 0.363
HSO3 Hydroxysulfonyl radical 3 A 1296 1019 -277 1.272
HSO3 Hydroxysulfonyl radical 6 A 538 357 -181 1.508
ONONO Nitrosyl nitrite 2 A1 974 736 -237 1.322
ONONO Nitrosyl nitrite 3 A1 395 308 -87 1.284
ONONO Nitrosyl nitrite 6 B1 140 106 -34 1.316
ONONO Nitrosyl nitrite 8 B2 705 546 -158 1.290
ONONO Nitrosyl nitrite 9 B2 380 236 -144 1.612