return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/3-21G
Calculated values were scaled by 0.9548.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 370 111 0.699
CH3OH Methyl alcohol 12 torsion A" 200 365 165 0.548
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
C2H6O2S Dimethyl sulfone 13 A2 326 203 -123 1.608
C2H6O2S Dimethyl sulfone 19 B1 396 283 -113 1.401
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.525
C2H6O2S Dimethyl sulfone 27 B2 465 325 -140 1.431
C2H4+ Ethylene cation 4 torsion Au 84 -255 -339 -0.330
C2H2 Acetylene 4 Πg 612 484 -128 1.264
HCN+ hydrogen cyanide cation 1 Σ 3050 3850 800 0.792
HCN+ hydrogen cyanide cation 2 Σ 1800 2848 1048 0.632
CH3SH+ Methanethiol cation 8 A' 687 533 -154 1.290
CH3CCH propyne 10 E 328 238 -90 1.377
CH2I2 Diiodomethane 3 A1 704 453 -251 1.555
CH2I2 Diiodomethane 4 A1 285 114 -171 2.491
CH2I2 Diiodomethane 9 B2 738 578 -160 1.277
CH3SCH3+ dimethyl sulfide cation 6 A1 678 539 -139 1.257
CH3SCH3+ dimethyl sulfide cation 15 B1 172 106 -66 1.620
CH3COCl Acetyl Chloride 9 A' 445 342 -103 1.302
CCl2O Phosgene 2 A1 567 422 -145 1.345
CCl2O Phosgene 5 B2 849 638 -211 1.331
CF3Cl Methane, chlorotrifluoro- 3 A1 476 374 -102 1.271
C3F8 perfluoropropane 13 A2 276 203 -73 1.363
CH3COOCH3 methyl acetate 26 torsion A" 136 97 -39 1.398
CH3COOCH3 methyl acetate 27 torsion A" 110 86 -24 1.273
C10H8 naphthalene 27 B2g 770 533 -237 1.445
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.258
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.463
CH3CH2CH2CH3 Butane 7 Ag 1361 808 -553 1.685
CH3CH2CH2CH3 Butane 30 Bu 1461 2943 1482 0.496
CH3CH2CH2CH3 Butane 35 Bu 964 3011 2047 0.320
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.004
CH2ClCHO chloroacetaldehyde 15 torsion A 27 76 49 0.358
CH2ClCHO chloroacetaldehyde 15 A" 59 157 98 0.377
C2H2O2 Ethanedial 7 torsion Au 127 194 67 0.655
CH3OCHO methyl formate 18 torsion A" 130 88 -42 1.479
C3F6 hexafluoropropene 21 A" 60 -12 -72 -4.830
CO2 Carbon dioxide 3 Πu 667 527 -140 1.266
C5H8 Cyclopentene 18 torsion A' 254 130 -124 1.958
CH2N4 1H-Tetrazole 11 A' 925 705 -220 1.312
C2H2N4 sym-tetrazine 3 Ag 1009 798 -211 1.264
C2H2N4 sym-tetrazine 13 B2u 883 669 -214 1.320
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 485 -233 1.482
CH2NN diazomethane 6 B1 406 253 -153 1.604
COFCl Carbonic chloride fluoride 4 A' 501 394 -107 1.272
CBrCl2F bromodichlorofluoromethane 3 A' 502 394 -108 1.275
SiC silicon monocarbide 1 Σ 953 755 -199 1.264
C4H6O2 2,3-Butanedione 16 torsion Au 48 70 22 0.683
C4H6O2 2,3-Butanedione 21 torsion Bg 240 94 -146 2.545
C4H2 Diacetylene 7 Πg 482 -698 -1180 -0.690
C4H2 Diacetylene 8 Πu 630 500 -130 1.259
C4H2 Diacetylene 9 Πu 231 121 -110 1.904
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.417
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.432
Cl2CS Thiophosgene 2 A1 505 397 -108 1.273
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C2H3NO3 Oxamic acid 3 A' 2600 3346 746 0.777
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.277
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.471
CH3CCCH3 2-Butyne 16 E" 371 205 -166 1.812
C3H6O Oxetane 7 A1 1018 806 -212 1.264
C3H6O Oxetane 18 B1 90 25 -65 3.631
C3H6O Oxetane 23 B2 1228 925 -303 1.328
Zn(CH3)2 dimethyl zinc 11 E' 134 -99 -233 -1.360
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 723 -2356 4.258
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.273
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.273
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.418
C2H4F2 1,2-difluoroethane 18 Bu 295 225 -70 1.310
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.276
CH3SSCH3 Disulfide, dimethyl 10 A 509 398 -111 1.279
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.287
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 75 -42 1.556
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.745
C6H6 Benzvalene 10 A1 996 789 -207 1.262
H2CS- thioformaldehyde anion 4 B1 450 -169 -619 -2.658
MgO magnesium oxide 1 Σ 775 1195 420 0.649
GeO2 Germanium dioxide 3 Πu 196 -108 -303 -1.813
LiOH lithium hydroxide 3 Π 257 453 196 0.566
FCN Cyanogen fluoride 3 Π 451 356 -94 1.265
CHFClI fluorochloroiodomethane 7 A 418 331 -87 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.542
CCl2 dichloromethylene 1 A1 730 579 -151 1.260
CCl2 dichloromethylene 2 A1 335 265 -70 1.263
CCl2 dichloromethylene 3 B2 758 546 -212 1.388
CFCl chlorofluoromethylene 2 A' 753 586 -167 1.285
CFCl chlorofluoromethylene 3 A' 447 331 -116 1.352
CFCl2 dichlorofluoromethyl radical 2 A' 747 515 -232 1.451
CFCl2 dichlorofluoromethyl radical 5 A" 919 721 -198 1.275
FCO+ Carbonyl fluoride cation 3 Π 650 448 -202 1.450
CN Cyano radical 1 Σ 2042 2498 456 0.818
HCCl Chloromethylene 3 A' 812 600 -211 1.352
C2H Ethynyl radical 3 torsion Π 372 773 401 0.481
CH3 Methyl radical 2 torsion A2" 606 408 -199 1.488
CNN Diazocarbene 3 Π 396 294 -102 1.349
SF6 Sulfur Hexafluoride 4 T1u 616 453 -162 1.357
SF6 Sulfur Hexafluoride 5 T2g 525 384 -141 1.366
SF6 Sulfur Hexafluoride 6 T2u 347 251 -96 1.385
COHCl Formyl chloride 4 A' 739 571 -168 1.295
COHCl Formyl chloride 5 A' 457 342 -115 1.335
CH2OH Hydroxymethyl radical 8 torsion A 482 709 227 0.680
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.542
HCO Formyl radical 1 A' 2434 3039 605 0.801
HCCN cyanomethylene 4 Π 383 547 164 0.700
HCCN cyanomethylene 5 Π 129 -395 -524 -0.327
ClNO Nitrosyl chloride 1 A' 1800 1364 -435 1.319
SO2F2 Sulfuryl fluoride 3 A1 544 416 -128 1.308
SO2F2 Sulfuryl fluoride 4 A1 385 273 -112 1.412
SO2F2 Sulfuryl fluoride 5 A2 388 279 -109 1.390
SO2F2 Sulfuryl fluoride 7 B1 539 372 -167 1.450
SO2F2 Sulfuryl fluoride 9 B2 553 405 -148 1.365
H2CCCCH2 Butatriene 10 B2g 544 211 -333 2.583
H2CCCCH2 Butatriene 16 B3g 330 227 -103 1.452
HNCS Isothiocyanic acid 4 A' 615 460 -155 1.337
HNCS Isothiocyanic acid 5 A' 469 339 -130 1.384
CH3SO2NH2 methanesulfonamide 12 A' 533 419 -114 1.273
CH3SO2NH2 methanesulfonamide 13 A' 493 353 -140 1.396
CH3SO2NH2 methanesulfonamide 14 A' 318 248 -70 1.280
CH3SO2NH2 methanesulfonamide 21 A" 429 305 -124 1.404
C6H6 Trimethylenecycopropane 20 E" 340 259 -81 1.315
CCl carbon monochloride 1 Σ 866 626 -240 1.383
CCl+ carbon monochloride cation 1 Σ 1165 900 -265 1.294
CH2CHO Vinyloxy radical 10 A" 703 1027 324 0.684
CH2Cl chloromethyl radical 4 B1 402 -362 -764 -1.110
TeO2 Tellurium Dioxide 1 A1 823 270 -553 3.047
SO2 Sulfur dioxide 1 A1 1151 901 -250 1.277
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.653
SO3 Sulfur trioxide 4 E' 530 407 -123 1.301
C2Cl2 dichloroacetylene 4 Πg 333 525 192 0.635
HClO4 perchloric acid 3 A' 1180 910 -270 1.297
HClO4 perchloric acid 4 A' 1038 783 -255 1.326
HClO4 perchloric acid 5 A' 711 499 -212 1.424
HClO4 perchloric acid 6 A' 569 388 -181 1.465
HClO4 perchloric acid 7 A' 548 338 -210 1.622
HClO4 perchloric acid 8 A' 405 237 -168 1.711
HClO4 perchloric acid 9 A" 1242 918 -324 1.353
HClO4 perchloric acid 10 A" 576 395 -181 1.460
HClO4 perchloric acid 11 A" 408 261 -147 1.562
HClO4 perchloric acid 12 A" 191 -205 -396 -0.930
SiO2 silicon dioxide 3 Πu 273 40 -232 6.733
BF3+ boron trifluoride cation 5 B2 1791 3851 2060 0.465
SOCl2 thionyl chloride 2 A' 492 306 -186 1.608
SOCl2 thionyl chloride 3 A' 344 215 -129 1.596
SOCl2 thionyl chloride 4 A' 194 80 -114 2.426
SOCl2 thionyl chloride 5 A" 455 307 -148 1.482
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
PCl3 Phosphorus trichloride 1 A1 504 385 -119 1.311
PCl3 Phosphorus trichloride 2 A1 252 178 -74 1.413
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.470
H2O2 Hydrogen peroxide 4 torsion A 371 145 -226 2.558
N2 Nitrogen diatomic 1 Σg 2330 1764 -566 1.321
N2 Nitrogen diatomic 1 Σg 1733 1320 -413 1.313
O2 Oxygen diatomic 1 Σg 1556 921 -635 1.690
O2+ diatomic oxygen cation 1 Σg 1873 672 -1201 2.789
Cl2 Chlorine diatomic 1 Σg 554 428 -126 1.295
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 885 -265 1.300
HN3+ Hydrazoic acid cation 2 A' 1850 2935 1085 0.630
HN3+ Hydrazoic acid cation 4 A' 850 520 -330 1.634
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.298
F2SO Thionyl Fluoride 3 A' 530 415 -116 1.279
F2SO Thionyl Fluoride 4 A' 378 268 -110 1.412
F2SO Thionyl Fluoride 6 A" 393 307 -85 1.277
FOOF Perfluoroperoxide 1 A 1210 878 -332 1.378
FOOF Perfluoroperoxide 4 torsion A 202 135 -67 1.499
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.272
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.796
BeBr2 Beryllium bromide 3 Πu 207 160 -47 1.297
BeF2 Beryllium fluoride 3 Πu 343 258 -84 1.326
FNO Nitrosyl fluoride 1 A' 1844 1213 -631 1.521
BrF5 bromine pentafluoride 9 E 237 184 -53 1.287
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.669
PBr3 Phosphorus tribromide 2 A1 162 120 -42 1.346
PBr3 Phosphorus tribromide 4 E 116 87 -29 1.330
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.353
ClF3 Chlorine trifluoride 2 A1 529 363 -166 1.458
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.486
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.467
ClF3 Chlorine trifluoride 6 B2 442 292 -150 1.512
HOCl+ hypochlorous acid cation 3 A' 830 415 -415 2.002
N2O Nitrous oxide 2 Σ 1285 981 -304 1.310
N2O Nitrous oxide 3 Π 589 461 -128 1.277
ClSSCl Disulfur dichloride 1 A 546 385 -161 1.418
ClSSCl Disulfur dichloride 2 A 466 361 -105 1.290
ClSSCl Disulfur dichloride 3 A 202 134 -68 1.508
ClSSCl Disulfur dichloride 4 torsion A 95 62 -33 1.536
ClSSCl Disulfur dichloride 6 B 244 163 -81 1.496
NCl3 nitrogen trichloride 4 E 257 199 -58 1.292
O3 Ozone 3 B2 1042 2975 1933 0.350
OClO- Chlorine dioxide anion 1 A1 790 473 -317 1.671
OClO- Chlorine dioxide anion 2 A1 418 244 -174 1.715
OClO- Chlorine dioxide anion 3 B2 823 648 -175 1.269
OClO Chlorine dioxide 1 A1 946 706 -239 1.339
OClO Chlorine dioxide 2 A1 448 335 -112 1.334
OClO Chlorine dioxide 3 B2 1110 651 -459 1.705
NO Nitric oxide 1 Σ 1876 4242 2366 0.442
NO+ nitric oxide cation 1 Σ 2344 1443 -902 1.625
NO2 Nitrogen dioxide 3 B2 1618 3046 1428 0.531
NO2+ Nitrogen dioxide cation 1 Σg 1397 1007 -390 1.387
NO2+ Nitrogen dioxide cation 3 Πu 639 472 -167 1.354
S8 Octasulfur 1 A1 475 352 -123 1.348
S8 Octasulfur 2 A1 218 143 -75 1.521
S8 Octasulfur 4 B2 243 169 -74 1.439
S8 Octasulfur 5 E1 471 354 -117 1.332
S8 Octasulfur 6 E1 191 130 -61 1.473
S8 Octasulfur 7 E2 475 369 -106 1.289
S8 Octasulfur 8 E2 152 107 -45 1.415
S8 Octasulfur 9 E2 56 44 -12 1.285
S8 Octasulfur 11 E3 248 168 -80 1.478
N2O3 Dinitrogen trioxide 2 A' 1652 1235 -417 1.338
N2O3 Dinitrogen trioxide 3 A' 1305 1035 -270 1.261
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.927
N2O3 Dinitrogen trioxide 9 torsion A" 63 189 126 0.334
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.521
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.317
SF5 Sulfur pentafluoride 3 A1 554 411 -143 1.348
SF5 Sulfur pentafluoride 8 E 525 397 -128 1.321
SF5 Sulfur pentafluoride 9 E 387 260 -127 1.487
NS Mononitrogen monosulfide 1 Σ 1204 686 -519 1.756
VO Vanadium monoxide 1 Σ 1002 2181 1179 0.459
Li2O dilithium oxide 3 Πu 112 76 -36 1.475
FO Oxygen monofluoride 1 Σ 1033 1759 726 0.587
SiC2 Silicon dicarbide 3 B2 196 -170 -367 -1.152
C3 carbon trimer 3 Πu 63 -130 -193 -0.489
LiO2 Lithium dioxide 3 B2 509 790 282 0.644
TiO Titanium monoxide 1 Σ 1000 1872 872 0.534
MgOH magnesium hydroxide 3 torsion Π 188 326 138 0.577
PO2 Phosphorus dioxide 3 B2 1328 1916 588 0.693
C4 Carbon tetramer 4 Πg 323 -240 -563 -1.344
C4 Carbon tetramer 5 Πu 160 91 -69 1.757
P2 Phosphorus diatomic 1 Σg 775 468 -307 1.657
P4 Phosphorus tetramer 1 A1 601 433 -168 1.387
P4 Phosphorus tetramer 2 E 361 249 -111 1.447
P4 Phosphorus tetramer 3 T2 467 315 -152 1.482
AsP Arsenic monophosphide 1 Σ 600 376 -224 1.594
CP Carbon monophosphide 1 Σ 1226 956 -270 1.282
S3- Sulfur trimer anion 3 B2 594 -1217 -1812 -0.488
S3 Sulfur trimer 1 A1 581 435 -146 1.334
S3 Sulfur trimer 2 A1 281 196 -85 1.431
Si2 Silicon diatomic 1 Σg 507 363 -144 1.395
BrNO Nitrosyl bromide 1 A' 1799 1262 -537 1.425
ClNO2 Nitryl chloride 3 A1 364 269 -95 1.351
ClNO2 Nitryl chloride 6 B2 408 301 -107 1.357
PI3 Phosphorus triiodide 1 A1 303 239 -64 1.270
PI3 Phosphorus triiodide 2 A1 111 87 -24 1.273
PI3 Phosphorus triiodide 4 E 79 61 -18 1.296
H2S2 Disulfane 3 A 515 399 -115 1.288
H2S2 Disulfane 4 torsion A 417 303 -115 1.380
SeF4 Selenium tetrafluoride 4 A1 156 119 -37 1.310
SiH3Cl chlorosilane 3 A1 551 436 -115 1.262
SiCl2 Dichlorosilylene 1 A1 522 409 -113 1.276
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.321
HSiBr monobromosilylene 3 A' 413 327 -85 1.261
FSSF Difluorodisulfane 2 A 615 364 -251 1.691
FSSF Difluorodisulfane 3 A 301 169 -132 1.784
FSSF Difluorodisulfane 4 torsion A 183 122 -61 1.505
FSSF Difluorodisulfane 6 B 320 201 -119 1.595
XeF2 Xenon difluoride 1 Σg 517 287 -230 1.803
XeF2 Xenon difluoride 3 Πu 213 168 -45 1.267
XeF4 Xenon tetrafluoride 1 A1g 554 280 -274 1.980
XeF4 Xenon tetrafluoride 2 A2u 291 207 -84 1.407
XeF4 Xenon tetrafluoride 3 B1g 524 303 -221 1.730
XeF4 Xenon tetrafluoride 4 B2g 218 154 -64 1.417
XeF4 Xenon tetrafluoride 5 B2u 216 130 -86 1.659
NH2- amino anion 3 B2 3190 2656 -534 1.201
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 922 -601 1.652
SiH2D2 silane-d2 6 B1 2183 1534 -649 1.423
SiH2D2 silane-d2 8 B2 1601 2123 522 0.754
SF5Cl sulfur chloropentafluoride 3 A1 603 461 -142 1.308
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -130 1.474
SF5Cl sulfur chloropentafluoride 5 B1 504 355 -149 1.421
SF5Cl sulfur chloropentafluoride 9 E 592 414 -178 1.429
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.485
SF5Cl sulfur chloropentafluoride 11 E 273 161 -112 1.695
HPO Hydrogen phosphorus oxide 2 A' 1188 942 -246 1.261
SO Sulfur monoxide 1 Σ 1054 814 -241 1.296
HSSSH trisulfane 3 A 480 376 -104 1.278
HSSSH trisulfane 3 A' 480 375 -105 1.281
HSSSH trisulfane 5 A' 240 146 -94 1.648
HOClO Chlorous acid 3 A 978 743 -236 1.318
HOClO Chlorous acid 4 A 592 379 -212 1.560
HSiCl Chlorosilylene 3 A' 523 405 -117 1.290
SiCl Clorosilylidyne 1 Σ 531 409 -123 1.300
H3O+ hydronium cation 2 A1 954 344 -610 2.774
SBr2 Sulfur dibromide 1 A1 405 320 -85 1.265
HNO Nitrosyl hydride 3 A' 1501 1001 -500 1.500
PO Phosphorus monoxide 1 Σ 1220 612 -608 1.995
SeCl2 Selenium Dichloride 2 A1 153 114 -39 1.339
ClONO2 Chlorine nitrate 2 A' 1293 1020 -273 1.268
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.291
ClONO2 Chlorine nitrate 9 torsion A" 124 95 -29 1.302
SiBr Silicon monobromide 1 Σ 421 332 -89 1.269
SiBr+ Silicon monobromide cation 1 Σ 532 413 -120 1.290
N2H2 (E)-diazene 3 Ag 1529 1093 -436 1.399
SCN thiocyanato radical 1 Σ 1942 2804 861 0.693
ClOO chloroperoxy radical 1 A' 1443 5987 4544 0.241
ClOO chloroperoxy radical 2 A' 414 770 356 0.537
ClOO chloroperoxy radical 3 A' 201 -14471 -14673 -0.014
PN Phosphorus mononitride 1 Σ 1323 823 -500 1.608
B4H10 Tetraborane(10) 11 A1 785 565 -220 1.390
B4H10 Tetraborane(10) 12 A1 559 253 -306 2.208
B4H10 Tetraborane(10) 19 A2 662 432 -230 1.534
B4H10 Tetraborane(10) 36 B2 236 365 129 0.646
BH3PH3 borane phosphine 5 A1 572 367 -205 1.557
AlCN Aluminum monocyanide 3 Π 132 241 109 0.547
B5H9 pentaborane9 13 B1 240 626 386 0.383
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 443 -157 1.354
B5H9 pentaborane9 22 E 1409 1097 -312 1.284
BBr Boron monobromide 1 Σ 677 523 -155 1.296
CaS Calcium sulfide 1 Σ 459 364 -95 1.261
BCl boron monochloride 1 Σ 829 627 -202 1.323
SSO Disulfur monoxide 3 A' 380 283 -97 1.342
OPCl Phosphorus oxychloride 3 A' 492 220 -272 2.235
H3AlO3 Aluminum hydroxide 8 E' 655 501 -154 1.307
SeBr2 Selenium dibromide 2 A1 105 80 -25 1.313
S2 Sulfur diatomic 1 Σg 720 437 -283 1.646
S2N2 Disulfur dinitride 1 Ag 913 503 -410 1.815
S2N2 Disulfur dinitride 2 Ag 632 399 -233 1.586
S2N2 Disulfur dinitride 4 B2u 790 19213 18423 0.041
S2N2 Disulfur dinitride 5 B3g 898 632 -266 1.421
H2OH2O water dimer 6 A' 311 507 196 0.614
H2OH2O water dimer 7 A' 143 268 125 0.534
H2OH2O water dimer 8 A' 103 208 105 0.496
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 215 107 0.503
H2OH2O water dimer 12 A" 88 132 44 0.669
F3- trifluoride anion 2 Σu 550 787 237 0.699
H2POH Phosphinous acid 9 A" 375 210 -165 1.784
AsN Arsenic mononitride 1 Σ 1058 685 -373 1.545
H3+ hydrogen trimer cation 1 A1' 3178 3581 402 0.888
Mg2 Magnesium diatomic 1 Σg 48 329 281 0.146
SF3 Sulfur trifluoride 5 A" 682 1000 318 0.682
CHFCl Chlorofluoromethyl radical 6 A 540 331 -209 1.632
ClS2 Sulfur chloride 1 A' 662 1302 640 0.509
BrONO2 Bromine nitrate 2 A' 1288 1008 -280 1.278
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
NH2NN+ hydrazoic acid, protonated 6 A' 489 97 -392 5.039
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
ClSO Sulfur chloride oxide 1 A' 1163 743 -420 1.566
H2COO Dioxymethyl radical 6 A' 908 587 -321 1.548
NNS Nitrogen sulfide 1 Σ 2048 1431 -617 1.431
SNO Nitrogen oxide sulfide 3 A' 792 470 -323 1.687
ONNO NO dimer 1 A1 1868 1140 -729 1.639
ONNO NO dimer 2 A1 239 467 227 0.513
ONNO NO dimer 3 A1 135 360 226 0.373
ONNO NO dimer 4 torsion A2 117 280 163 0.417
ONNO NO dimer 5 B2 1789 1255 -534 1.425
INO Nitrosyl iodide 1 A' 1785 1286 -499 1.389
INO Nitrosyl iodide 2 A' 216 420 204 0.514
INO Nitrosyl iodide 3 A' 470 179 -291 2.619
SSCl2 Thiothionyl chloride 2 A' 403 268 -135 1.504
SSCl2 Thiothionyl chloride 5 A" 377 249 -128 1.513
AlNC Aluminum isocyanide 3 Π 100 171 71 0.586
SFCl Sulfur chloride fluoride 2 A' 552 404 -148 1.368
SFCl Sulfur chloride fluoride 3 A' 277 184 -93 1.504
ClONO chlorine nitrite 1 A' 1715 1187 -528 1.445
BrOO Bromine dioxide 1 A' 1487 3750 2263 0.397
BrONO Bromine nitrite 1 A' 1723 1179 -545 1.462
C60 Buckminsterfullerene 9 T1u 577 1357 780 0.425
C60 Buckminsterfullerene 10 T1u 526 1089 563 0.483
C60 Buckminsterfullerene 13 T2g 668 1238 570 0.540
C60 Buckminsterfullerene 17 T2u 955 1435 480 0.665
C60 Buckminsterfullerene 18 T2u 716 1110 394 0.645
C60 Buckminsterfullerene 19 T2u 340 913 573 0.372
C60 Buckminsterfullerene 23 Gg 758 1235 477 0.614
C60 Buckminsterfullerene 24 Gg 592 1021 429 0.580
C60 Buckminsterfullerene 29 Gu 797 1219 422 0.654
C60 Buckminsterfullerene 31 Gu 354 743 389 0.477
C60 Buckminsterfullerene 39 Hg 267 399 132 0.669
C60 Buckminsterfullerene 43 Hu 737 1121 384 0.658
HSO3 Hydroxysulfonyl radical 4 A 1097 859 -238 1.277
HSO3 Hydroxysulfonyl radical 6 A 538 409 -130 1.318
ONONO Nitrosyl nitrite 1 A1 1740 1162 -578 1.498
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.274
ONONO Nitrosyl nitrite 7 B2 1697 1118 -579 1.518