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 MP2/3-21G
Calculated values were scaled by 0.9545.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 176 -64 1.367
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.359
C4H10O Ethoxy ethane 28 B1 126 91 -35 1.385
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 262 171 -91 1.528
C2H6O2S Dimethyl sulfone 27 B2 465 325 -140 1.432
C2H4+ Ethylene cation 4 torsion Au 84 -253 -338 -0.332
C2H2 Acetylene 4 Πg 612 486 -126 1.260
HCN+ hydrogen cyanide cation 1 Σ 3050 3848 798 0.793
HCN+ hydrogen cyanide cation 2 Σ 1800 2847 1047 0.632
CH3SH+ Methanethiol cation 8 A' 687 532 -155 1.290
CH3CCH propyne 10 E 328 235 -93 1.394
CH2I2 Diiodomethane 3 A1 704 452 -252 1.557
CH2I2 Diiodomethane 4 A1 285 114 -171 2.494
CH2I2 Diiodomethane 9 B2 738 577 -161 1.280
CH3SCH3+ dimethyl sulfide cation 6 A1 678 539 -139 1.258
CH3SCH3+ dimethyl sulfide cation 15 B1 172 106 -66 1.625
CH3COCl Acetyl Chloride 9 A' 445 341 -104 1.303
CCl2O Phosgene 2 A1 567 422 -145 1.345
CCl2O Phosgene 5 B2 849 638 -211 1.331
CFCl3 Trichloromonofluoromethane 2 A1 535 417 -118 1.284
CF3Cl Methane, chlorotrifluoro- 3 A1 476 375 -101 1.271
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COCH2CH3 2-Butanone 33 torsion A" 87 68 -19 1.285
CH3COOCH3 methyl acetate 26 torsion A" 136 98 -38 1.394
CH3COOCH3 methyl acetate 27 torsion A" 110 87 -23 1.271
C10H8 naphthalene 27 B2g 770 529 -241 1.457
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.262
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.466
CH3CH2CH2CH3 Butane 7 Ag 1361 807 -554 1.686
CH3CH2CH2CH3 Butane 30 Bu 1461 2941 1480 0.497
CH3CH2CH2CH3 Butane 35 Bu 964 3009 2045 0.320
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.005
CH2ClCHO chloroacetaldehyde 15 torsion A 27 76 49 0.358
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.377
C2H2O2 Ethanedial 7 torsion Au 127 194 67 0.655
CH3OCHO methyl formate 18 torsion A" 130 88 -42 1.486
C3F6 hexafluoropropene 21 A" 60 -12 -72 -4.854
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 527 -140 1.266
C5H8 Cyclopentene 18 torsion A' 254 126 -128 2.015
CH2N4 1H-Tetrazole 11 A' 925 704 -221 1.313
C4H4N2 Pyridazine 8 A1 964 757 -207 1.273
C2H2N4 sym-tetrazine 3 Ag 1009 797 -212 1.265
C2H2N4 sym-tetrazine 13 B2u 883 668 -215 1.322
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 484 -234 1.484
CH2NN diazomethane 6 B1 406 251 -155 1.620
COFCl Carbonic chloride fluoride 4 A' 501 394 -107 1.272
CBrCl2F bromodichlorofluoromethane 3 A' 502 394 -108 1.274
SiC silicon monocarbide 1 Σ 953 754 -200 1.265
C4H6O2 2,3-Butanedione 16 torsion Au 48 70 22 0.686
C4H6O2 2,3-Butanedione 21 torsion Bg 240 94 -146 2.556
C4H2 Diacetylene 7 Πg 482 -706 -1188 -0.682
C4H2 Diacetylene 8 Πu 630 497 -133 1.267
C4H2 Diacetylene 9 Πu 231 114 -117 2.020
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 981 -410 1.418
F2CCCF2 tetrafluoroallene 11 E 90 61 -29 1.466
Cl2CS Thiophosgene 2 A1 505 397 -108 1.273
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C2H3NO3 Oxamic acid 3 A' 2600 3344 744 0.777
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.278
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.471
CH3CCCH3 2-Butyne 16 E" 371 192 -179 1.937
C3H6O Oxetane 7 A1 1018 805 -213 1.265
C3H6O Oxetane 18 B1 90 25 -64 3.541
C3H6O Oxetane 23 B2 1228 924 -304 1.329
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.340
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 722 -2357 4.267
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.274
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.274
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.421
C2H4F2 1,2-difluoroethane 18 Bu 295 225 -70 1.310
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.277
CH3ONO Methyl nitrite 5 A' 1408 1120 -288 1.257
CH3SSCH3 Disulfide, dimethyl 10 A 509 398 -111 1.280
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.287
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 75 -42 1.560
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.745
C6H6 Benzvalene 10 A1 996 789 -207 1.263
H2CS- thioformaldehyde anion 4 B1 450 -174 -624 -2.587
C4N2 2-Butynedinitrile 6 Πg 504 731 227 0.689
MgO magnesium oxide 1 Σ 775 1197 422 0.647
GeO2 Germanium dioxide 3 Πu 196 -106 -302 -1.841
LiOH lithium hydroxide 3 Π 257 448 192 0.572
FCN Cyanogen fluoride 3 Π 451 357 -94 1.264
CHFClI fluorochloroiodomethane 7 A 418 331 -87 1.261
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.546
CCl2 dichloromethylene 1 A1 730 579 -151 1.261
CCl2 dichloromethylene 2 A1 335 266 -70 1.262
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" 919 720 -199 1.276
FCO+ Carbonyl fluoride cation 3 Π 650 448 -202 1.450
CN Cyano radical 1 Σ 2042 2495 452 0.819
HCCl Chloromethylene 3 A' 812 600 -211 1.352
C2H Ethynyl radical 3 torsion Π 372 772 400 0.482
CH3 Methyl radical 2 torsion A2" 606 405 -201 1.497
CNN Diazocarbene 3 Π 396 293 -103 1.353
SF6 Sulfur Hexafluoride 4 T1u 616 453 -163 1.359
SF6 Sulfur Hexafluoride 5 T2g 525 384 -141 1.368
SF6 Sulfur Hexafluoride 6 T2u 347 250 -97 1.388
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 482 712 230 0.677
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.542
HCO Formyl radical 1 A' 2434 3040 605 0.801
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 845 -291 1.344
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 120 -144 2.205
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 86 -272 4.187
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 349 106 0.696
HCCN cyanomethylene 4 Π 383 548 165 0.699
HCCN cyanomethylene 5 Π 129 -393 -522 -0.328
ClNO Nitrosyl chloride 1 A' 1800 1364 -436 1.320
SO2F2 Sulfuryl fluoride 3 A1 544 415 -129 1.309
SO2F2 Sulfuryl fluoride 4 A1 385 272 -113 1.414
SO2F2 Sulfuryl fluoride 5 A2 388 279 -109 1.391
SO2F2 Sulfuryl fluoride 7 B1 539 371 -168 1.451
SO2F2 Sulfuryl fluoride 9 B2 553 405 -148 1.366
H2CCCCH2 Butatriene 10 B2g 544 195 -349 2.791
H2CCCCH2 Butatriene 16 B3g 330 219 -111 1.506
HNCS Isothiocyanic acid 4 A' 615 458 -157 1.343
HNCS Isothiocyanic acid 5 A' 469 342 -128 1.373
CH3SO2NH2 methanesulfonamide 12 A' 533 419 -114 1.274
CH3SO2NH2 methanesulfonamide 13 A' 493 353 -140 1.398
CH3SO2NH2 methanesulfonamide 14 A' 318 248 -70 1.280
CH3SO2NH2 methanesulfonamide 21 A" 429 305 -124 1.406
C6H6 Trimethylenecycopropane 20 E" 340 256 -84 1.329
CCl carbon monochloride 1 Σ 866 626 -240 1.383
CCl+ carbon monochloride cation 1 Σ 1165 901 -264 1.292
CH2CHO Vinyloxy radical 10 A" 703 1027 324 0.685
CH2Cl chloromethyl radical 4 B1 402 -364 -766 -1.103
TeO2 Tellurium Dioxide 1 A1 823 270 -553 3.048
SO2 Sulfur dioxide 1 A1 1151 901 -251 1.278
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.655
SO3 Sulfur trioxide 4 E' 530 407 -123 1.301
C2Cl2 dichloroacetylene 4 Πg 333 516 183 0.646
HClO4 perchloric acid 3 A' 1180 909 -271 1.298
HClO4 perchloric acid 4 A' 1038 782 -256 1.328
HClO4 perchloric acid 5 A' 711 499 -212 1.424
HClO4 perchloric acid 6 A' 569 388 -181 1.467
HClO4 perchloric acid 7 A' 548 338 -210 1.624
HClO4 perchloric acid 8 A' 405 237 -168 1.712
HClO4 perchloric acid 9 A" 1242 917 -325 1.355
HClO4 perchloric acid 10 A" 576 394 -182 1.461
HClO4 perchloric acid 11 A" 408 261 -147 1.563
HClO4 perchloric acid 12 A" 191 -205 -396 -0.930
ClFO3 Perchloryl fluoride 2 A1 715 465 -250 1.538
ClFO3 Perchloryl fluoride 3 A1 549 329 -220 1.670
ClFO3 Perchloryl fluoride 4 E 1315 986 -329 1.334
ClFO3 Perchloryl fluoride 5 E 589 392 -197 1.501
ClFO3 Perchloryl fluoride 6 E 405 239 -166 1.698
SiO2 silicon dioxide 3 Πu 273 34 -238 7.932
BF3+ boron trifluoride cation 5 B2 1791 3847 2056 0.465
H2SO4 Sulfuric acid 5 A 548 435 -114 1.261
H2SO4 Sulfuric acid 7 A 379 265 -113 1.426
H2SO4 Sulfuric acid 8 A 224 147 -77 1.528
H2SO4 Sulfuric acid 13 B 558 405 -153 1.377
H2SO4 Sulfuric acid 14 B 506 383 -123 1.321
H2SO4 Sulfuric acid 15 torsion B 288 170 -117 1.689
H2SO4 Sulfuric acid 15 torsion B 288 170 -117 1.689
SOCl2 thionyl chloride 2 A' 492 306 -186 1.610
SOCl2 thionyl chloride 3 A' 344 215 -129 1.597
SOCl2 thionyl chloride 4 A' 194 80 -114 2.422
SOCl2 thionyl chloride 5 A" 455 307 -148 1.484
SOCl2 thionyl chloride 6 A" 284 195 -89 1.454
PCl3 Phosphorus trichloride 1 A1 504 384 -120 1.311
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.410
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.467
H2O2 Hydrogen peroxide 4 torsion A 371 145 -226 2.559
N2 Nitrogen diatomic 1 Σg 2330 1763 -567 1.322
N2 Nitrogen diatomic 1 Σg 1733 1320 -413 1.313
O2 Oxygen diatomic 1 Σg 1556 921 -636 1.691
O2+ diatomic oxygen cation 1 Σg 1873 672 -1201 2.789
Cl2 Chlorine diatomic 1 Σg 554 428 -127 1.296
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 2934 1084 0.631
HN3+ Hydrazoic acid cation 4 A' 850 520 -330 1.634
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.299
F2SO Thionyl Fluoride 3 A' 530 414 -116 1.280
F2SO Thionyl Fluoride 4 A' 378 267 -111 1.414
F2SO Thionyl Fluoride 6 A" 393 307 -85 1.278
FOOF Perfluoroperoxide 1 A 1210 878 -332 1.378
FOOF Perfluoroperoxide 4 torsion A 202 135 -67 1.500
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.273
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.801
BeBr2 Beryllium bromide 3 Πu 207 159 -48 1.300
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
HSO3F Fluorosulfonic acid 7 A 562 421 -141 1.336
HSO3F Fluorosulfonic acid 8 A 551 391 -160 1.410
HSO3F Fluorosulfonic acid 9 A 518 375 -143 1.380
HSO3F Fluorosulfonic acid 10 A 409 302 -107 1.355
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.446
HSO3F Fluorosulfonic acid 12 A 266 186 -80 1.432
FNO Nitrosyl fluoride 1 A' 1844 1212 -632 1.522
FNO3 Fluorine nitrate 9 torsion A" 152 114 -39 1.339
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 1.345
PBr3 Phosphorus tribromide 4 E 116 87 -29 1.329
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.352
ClF3 Chlorine trifluoride 2 A1 529 363 -166 1.456
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.485
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' 830 416 -414 1.996
SO2Cl2 Sulfuryl chloride 2 A1 577 436 -141 1.322
SO2Cl2 Sulfuryl chloride 3 A1 408 214 -194 1.908
SO2Cl2 Sulfuryl chloride 4 A1 218 100 -118 2.173
SO2Cl2 Sulfuryl chloride 5 A2 282 140 -142 2.011
SO2Cl2 Sulfuryl chloride 6 B1 586 364 -222 1.611
SO2Cl2 Sulfuryl chloride 7 B1 388 209 -179 1.852
SO2Cl2 Sulfuryl chloride 9 B2 362 199 -163 1.817
N2O Nitrous oxide 2 Σ 1285 980 -305 1.311
N2O Nitrous oxide 3 Π 589 461 -128 1.278
ClSSCl Disulfur dichloride 1 A 546 385 -161 1.420
ClSSCl Disulfur dichloride 2 A 466 361 -105 1.291
ClSSCl Disulfur dichloride 3 A 202 134 -68 1.505
ClSSCl Disulfur dichloride 4 torsion A 95 62 -33 1.534
ClSSCl Disulfur dichloride 6 B 244 163 -81 1.493
NCl3 nitrogen trichloride 4 E 257 199 -58 1.292
Cl3PO Phosphoryl chloride 2 A1 481 325 -156 1.480
Cl3PO Phosphoryl chloride 3 A1 266 181 -85 1.471
Cl3PO Phosphoryl chloride 4 E 590 411 -179 1.437
Cl3PO Phosphoryl chloride 5 E 333 244 -89 1.363
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
PCl5 Phosphorus pentachloride 1 A1' 394 276 -118 1.430
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.415
PCl5 Phosphorus pentachloride 5 E' 592 427 -165 1.385
PCl5 Phosphorus pentachloride 6 E' 273 186 -87 1.468
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.787
PCl5 Phosphorus pentachloride 8 E" 282 181 -101 1.557
O3 Ozone 3 B2 1042 2974 1932 0.350
OClO- Chlorine dioxide anion 1 A1 790 473 -317 1.669
OClO- Chlorine dioxide anion 2 A1 418 244 -174 1.715
OClO- Chlorine dioxide anion 3 B2 823 649 -174 1.269
OClO Chlorine dioxide 1 A1 946 706 -239 1.339
OClO Chlorine dioxide 2 A1 448 335 -112 1.335
OClO Chlorine dioxide 3 B2 1110 651 -459 1.704
NO Nitric oxide 1 Σ 1876 4240 2364 0.442
NO+ nitric oxide cation 1 Σ 2344 1442 -902 1.626
NO2 Nitrogen dioxide 3 B2 1618 3052 1434 0.530
NO2+ Nitrogen dioxide cation 1 Σg 1397 1007 -390 1.387
NO2+ Nitrogen dioxide cation 3 Πu 639 472 -167 1.353
S8 Octasulfur 1 A1 475 352 -123 1.349
S8 Octasulfur 2 A1 218 144 -74 1.517
S8 Octasulfur 4 B2 243 169 -74 1.434
S8 Octasulfur 5 E1 471 353 -118 1.334
S8 Octasulfur 6 E1 191 130 -61 1.469
S8 Octasulfur 7 E2 475 368 -107 1.291
S8 Octasulfur 8 E2 152 108 -44 1.412
S8 Octasulfur 9 E2 56 44 -12 1.280
S8 Octasulfur 11 E3 248 168 -80 1.474
N2O4 Dinitrogen tetroxide 5 B1u 1261 995 -266 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 124 -141 2.143
N2O3 Dinitrogen trioxide 2 A' 1652 1234 -418 1.338
N2O3 Dinitrogen trioxide 3 A' 1305 1034 -271 1.262
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.931
N2O3 Dinitrogen trioxide 9 torsion A" 63 188 125 0.335
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
SF5 Sulfur pentafluoride 3 A1 554 410 -144 1.350
SF5 Sulfur pentafluoride 8 E 525 397 -128 1.323
SF5 Sulfur pentafluoride 9 E 387 260 -127 1.489
NS Mononitrogen monosulfide 1 Σ 1204 685 -519 1.758
VO Vanadium monoxide 1 Σ 1002 2141 1140 0.468
Li2O dilithium oxide 3 Πu 112 76 -36 1.475
FO Oxygen monofluoride 1 Σ 1033 1758 725 0.587
SiC2 Silicon dicarbide 3 B2 196 -175 -371 -1.124
C3 carbon trimer 3 Πu 63 -133 -196 -0.478
LiO2 Lithium dioxide 3 B2 509 790 281 0.644
TiO Titanium monoxide 1 Σ 1000 1868 868 0.535
SiP Silicon monophosphide 1 Σ 611 361 -250 1.695
MgOH magnesium hydroxide 3 torsion Π 188 322 134 0.584
PO2 Phosphorus dioxide 3 B2 1328 1913 585 0.694
C4 Carbon tetramer 4 Πg 323 -252 -575 -1.283
C4 Carbon tetramer 5 Πu 160 87 -73 1.836
P2 Phosphorus diatomic 1 Σg 775 470 -305 1.649
P4 Phosphorus tetramer 1 A1 601 432 -168 1.389
P4 Phosphorus tetramer 2 E 361 249 -112 1.450
P4 Phosphorus tetramer 3 T2 467 315 -152 1.485
AsP Arsenic monophosphide 1 Σ 600 377 -223 1.590
CP Carbon monophosphide 1 Σ 1226 956 -271 1.283
S3- Sulfur trimer anion 3 B2 594 -1213 -1808 -0.490
S3 Sulfur trimer 1 A1 581 435 -146 1.336
S3 Sulfur trimer 2 A1 281 197 -84 1.429
Si2 Silicon diatomic 1 Σg 507 365 -142 1.390
BrNO Nitrosyl bromide 1 A' 1799 1263 -536 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 303 238 -65 1.271
PI3 Phosphorus triiodide 2 A1 111 87 -24 1.272
PI3 Phosphorus triiodide 4 E 79 61 -18 1.296
H2S2 Disulfane 3 A 515 399 -115 1.288
H2S2 Disulfane 4 torsion A 417 302 -115 1.380
SeF4 Selenium tetrafluoride 4 A1 156 119 -37 1.310
SiH3Cl chlorosilane 3 A1 551 436 -115 1.263
F3PO Phosphoryl fluoride 5 E 482 378 -104 1.275
SiCl2 Dichlorosilylene 1 A1 522 409 -113 1.276
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.318
HSiBr monobromosilylene 3 A' 413 327 -85 1.261
FSSF Difluorodisulfane 2 A 615 364 -251 1.692
FSSF Difluorodisulfane 3 A 301 169 -132 1.782
FSSF Difluorodisulfane 4 torsion A 183 122 -61 1.505
FSSF Difluorodisulfane 6 B 320 201 -119 1.593
XeF2 Xenon difluoride 1 Σg 517 286 -230 1.805
XeF2 Xenon difluoride 3 Πu 213 168 -45 1.268
XeF4 Xenon tetrafluoride 1 A1g 554 278 -276 1.991
XeF4 Xenon tetrafluoride 2 A2u 291 206 -85 1.411
XeF4 Xenon tetrafluoride 3 B1g 524 302 -222 1.736
XeF4 Xenon tetrafluoride 4 B2g 218 153 -65 1.422
XeF4 Xenon tetrafluoride 5 B2u 216 130 -86 1.662
NH2- amino anion 3 B2 3190 2655 -536 1.202
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 603 460 -143 1.310
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -130 1.475
SF5Cl sulfur chloropentafluoride 5 B1 504 354 -150 1.423
SF5Cl sulfur chloropentafluoride 9 E 592 414 -178 1.431
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.486
SF5Cl sulfur chloropentafluoride 11 E 273 161 -112 1.696
HPO Hydrogen phosphorus oxide 2 A' 1188 942 -246 1.261
SO Sulfur monoxide 1 Σ 1054 813 -241 1.296
HSSSH trisulfane 3 A 480 375 -105 1.279
HSSSH trisulfane 3 A' 480 374 -106 1.282
HSSSH trisulfane 5 A' 240 146 -94 1.644
HOClO Chlorous acid 3 A 978 742 -237 1.319
HOClO Chlorous acid 4 A 592 380 -212 1.557
HSiCl Chlorosilylene 3 A' 523 405 -117 1.290
SiCl Clorosilylidyne 1 Σ 531 408 -123 1.301
H3O+ hydronium cation 2 A1 954 341 -613 2.797
SBr2 Sulfur dibromide 1 A1 405 320 -85 1.266
HNO Nitrosyl hydride 3 A' 1501 1000 -501 1.500
PO Phosphorus monoxide 1 Σ 1220 611 -609 1.996
SeCl2 Selenium Dichloride 2 A1 153 114 -39 1.337
ClONO2 Chlorine nitrate 2 A' 1293 1019 -273 1.268
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.292
ClONO2 Chlorine nitrate 9 torsion A" 124 95 -29 1.304
SiBr Silicon monobromide 1 Σ 421 332 -89 1.269
SiBr+ Silicon monobromide cation 1 Σ 532 413 -119 1.289
FOO Dioxygen monofluoride radical 1 A' 1487 5807 4320 0.256
FOO Dioxygen monofluoride radical 2 A' 579 1135 556 0.510
N2H2 (E)-diazene 3 Ag 1529 1092 -437 1.400
SCN thiocyanato radical 1 Σ 1942 2802 859 0.693
PN Phosphorus mononitride 1 Σ 1323 823 -500 1.607
B4H10 Tetraborane(10) 11 A1 785 564 -221 1.392
B4H10 Tetraborane(10) 12 A1 559 253 -306 2.213
B4H10 Tetraborane(10) 19 A2 662 431 -231 1.535
B4H10 Tetraborane(10) 36 B2 236 364 128 0.648
BH3PH3 borane phosphine 5 A1 572 367 -205 1.558
AlCN Aluminum monocyanide 3 Π 132 240 108 0.550
B5H9 pentaborane9 13 B1 240 626 386 0.384
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 442 -158 1.356
B5H9 pentaborane9 22 E 1409 1097 -312 1.285
BBr Boron monobromide 1 Σ 677 523 -154 1.294
CaS Calcium sulfide 1 Σ 459 364 -95 1.260
BCl boron monochloride 1 Σ 829 628 -202 1.321
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' 655 502 -153 1.306
SeBr2 Selenium dibromide 2 A1 105 80 -25 1.312
S2 Sulfur diatomic 1 Σg 720 438 -282 1.644
S2N2 Disulfur dinitride 1 Ag 913 504 -409 1.813
S2N2 Disulfur dinitride 2 Ag 632 398 -234 1.586
S2N2 Disulfur dinitride 4 B2u 790 19616 18826 0.040
S2N2 Disulfur dinitride 5 B3g 898 632 -266 1.421
H2OH2O water dimer 6 A' 311 507 196 0.613
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 10 A" 523 811 288 0.645
H2OH2O water dimer 11 A" 108 214 106 0.505
H2OH2O water dimer 12 A" 88 132 44 0.667
F3- trifluoride anion 2 Σu 550 786 236 0.699
H2POH Phosphinous acid 9 A" 375 210 -165 1.783
AsN Arsenic mononitride 1 Σ 1058 682 -375 1.550
H3+ hydrogen trimer cation 1 A1' 3178 3580 401 0.888
Mg2 Magnesium diatomic 1 Σg 48 327 279 0.146
SF3 Sulfur trifluoride 5 A" 682 999 317 0.683
Al2 Aluminum diatomic 1 Σg 284 445 161 0.638
CHFCl Chlorofluoromethyl radical 6 A 540 331 -209 1.631
BrONO2 Bromine nitrate 2 A' 1288 1007 -281 1.279
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
NH2NN+ hydrazoic acid, protonated 6 A' 489 90 -399 5.423
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
ClSO Sulfur chloride oxide 1 A' 1163 741 -422 1.570
H2COO Dioxymethyl radical 6 A' 908 586 -322 1.549
NNS Nitrogen sulfide 1 Σ 2048 1429 -618 1.433
SNO Nitrogen oxide sulfide 3 A' 792 471 -322 1.683
ONNO NO dimer 1 A1 1868 1139 -730 1.641
ONNO NO dimer 2 A1 239 467 228 0.512
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 1.426
INO Nitrosyl iodide 1 A' 1785 1286 -499 1.388
INO Nitrosyl iodide 2 A' 216 420 204 0.514
INO Nitrosyl iodide 3 A' 470 180 -290 2.616
SSCl2 Thiothionyl chloride 2 A' 403 268 -135 1.506
SSCl2 Thiothionyl chloride 5 A" 377 249 -128 1.515
AlNC Aluminum isocyanide 3 Π 100 170 70 0.587
SFCl Sulfur chloride fluoride 2 A' 552 403 -149 1.368
SFCl Sulfur chloride fluoride 3 A' 277 184 -93 1.504
ClONO chlorine nitrite 1 A' 1715 1186 -529 1.446
BrOO Bromine dioxide 1 A' 1487 3741 2254 0.397
BrONO Bromine nitrite 1 A' 1723 1178 -545 1.463
C60 Buckminsterfullerene 45 Hu 535 11188 10653 0.048
C60 Buckminsterfullerene 46 Hu 403 -7630 -8033 -0.053
HSO3 Hydroxysulfonyl radical 4 A 1097 859 -238 1.277
HSO3 Hydroxysulfonyl radical 6 A 538 408 -130 1.319
ONONO Nitrosyl nitrite 1 A1 1740 1161 -579 1.499
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.275
ONONO Nitrosyl nitrite 7 B2 1697 1118 -579 1.518