return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP3=FULL/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 2993 413 0.862
H2CO+ formaldehyde cation 5 B2 2718 3130 412 0.868
CH3OH Methyl alcohol 12 torsion A" 200 342 142 0.584
C2H6O2S Dimethyl sulfone 6 A1 1013 803 -210 1.262
C2H6O2S Dimethyl sulfone 8 A1 496 354 -142 1.402
C2H6O2S Dimethyl sulfone 9 A1 294 225 -69 1.305
C2H6O2S Dimethyl sulfone 13 A2 326 217 -109 1.502
C2H6O2S Dimethyl sulfone 19 B1 396 277 -119 1.429
C2H6O2S Dimethyl sulfone 20 B1 262 176 -86 1.488
C2H6O2S Dimethyl sulfone 27 B2 465 314 -151 1.482
HCN+ hydrogen cyanide cation 1 Σ 3050 3777 727 0.808
HCN+ hydrogen cyanide cation 2 Σ 1800 2924 1124 0.616
CH3CCH propyne 10 E 328 174 -154 1.882
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.608
C10H8 naphthalene 27 B2g 770 435 -335 1.769
C10H8 naphthalene 28 B2g 461 -163 -624 -2.832
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.230
CH3CH2CH2CH3 Butane 5 Ag 1442 436 -1006 3.305
CH3CH2CH2CH3 Butane 8 Ag 1151 857 -294 1.343
CH3CH2CH2CH3 Butane 36 Bu 271 3117 2846 0.087
C3F6 hexafluoropropene 21 A" 60 22 -38 2.676
KCN Potassium cyanide 3 A' 139 115 -24 1.210
N2H4 Hydrazine 7 torsion A 377 545 169 0.691
N2H4 Hydrazine 7 torsion A 377 545 169 0.691
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1030 -361 1.350
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1306 416 0.681
C3O2 Carbon suboxide 6 Πu 550 408 -142 1.348
C3O2 Carbon suboxide 7 Πu 61 -177 -238 -0.344
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 751 -2327 4.098
C6H6 Benzvalene 10 A1 996 810 -186 1.229
H2CS- thioformaldehyde anion 4 B1 450 127 -323 3.544
LiOH lithium hydroxide 3 Π 257 488 231 0.526
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
CFCl2 dichlorofluoromethyl radical 2 A' 747 560 -187 1.333
CH2NH+ Methanimine cation 4 A' 1370 1825 455 0.751
C2H Ethynyl radical 3 torsion Π 372 767 396 0.484
SF6 Sulfur Hexafluoride 1 A1g 774 616 -158 1.256
SF6 Sulfur Hexafluoride 4 T1u 616 418 -198 1.474
SF6 Sulfur Hexafluoride 5 T2g 525 350 -175 1.499
SF6 Sulfur Hexafluoride 6 T2u 347 233 -114 1.490
HNCS Isothiocyanic acid 4 A' 615 401 -214 1.535
HNCS Isothiocyanic acid 5 A' 469 368 -102 1.276
HNCS Isothiocyanic acid 6 A" 539 397 -142 1.359
CH3SO2NH2 methanesulfonamide 12 A' 533 369 -164 1.443
CH3SO2NH2 methanesulfonamide 13 A' 493 330 -163 1.495
CH3SO2NH2 methanesulfonamide 14 A' 318 237 -81 1.343
CH3SO2NH2 methanesulfonamide 21 A" 429 303 -126 1.417
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.670
CBr Carbon monobromide 1 Σ 720 583 -137 1.235
CBr2 dibromomethylene 3 B2 660 531 -129 1.243
CH2Cl chloromethyl radical 4 B1 402 -242 -644 -1.658
SO3 Sulfur trioxide 1 A1' 1065 811 -254 1.314
SO3 Sulfur trioxide 2 A2" 498 267 -231 1.867
SO3 Sulfur trioxide 3 E' 1391 1053 -338 1.321
SO3 Sulfur trioxide 4 E' 530 351 -179 1.509
NH3 Ammonia 2 torsion A1 950 745 -205 1.276
H2O2 Hydrogen peroxide 4 torsion A 371 112 -259 3.310
HN3+ Hydrazoic acid cation 2 A' 1850 3185 1335 0.581
HN3+ Hydrazoic acid cation 4 A' 850 588 -262 1.445
SF4 Sulfur tetrafluoride 1 A1 892 737 -154 1.209
SF4 Sulfur tetrafluoride 3 A1 532 425 -107 1.252
SF4 Sulfur tetrafluoride 4 A1 228 84 -144 2.700
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 2 A1 529 413 -116 1.280
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.282
ClF3 Chlorine trifluoride 4 B1 328 225 -103 1.457
ClF3 Chlorine trifluoride 6 B2 442 337 -105 1.310
HOCl+ hypochlorous acid cation 3 A' 830 498 -332 1.667
N2O Nitrous oxide 3 Π 589 341 -248 1.727
O3 Ozone 3 B2 1042 1934 892 0.539
OClO- Chlorine dioxide anion 1 A1 790 560 -230 1.412
OClO- Chlorine dioxide anion 2 A1 418 249 -169 1.680
NO Nitric oxide 1 Σ 1876 3741 1865 0.501
NO2+ Nitrogen dioxide cation 3 Πu 639 374 -265 1.709
C3O Tricarbon monoxide 5 Π 109 -124 -233 -0.879
NaO2 Sodium superoxide 3 B2 333 497 164 0.669
FO Oxygen monofluoride 1 Σ 1033 2096 1063 0.493
C3 carbon trimer 3 Πu 63 -182 -245 -0.348
C4 Carbon tetramer 4 Πg 323 -449 -772 -0.719
C4 Carbon tetramer 5 Πu 160 68 -92 2.367
S3 Sulfur trimer 2 A1 281 493 212 0.571
H2S2 Disulfane 3 A 515 411 -104 1.253
H2S2 Disulfane 4 torsion A 417 331 -86 1.260
SeF4 Selenium tetrafluoride 4 A1 156 96 -60 1.623
SiH2D2 silane-d2 6 B1 2183 1569 -614 1.391
SiH2D2 silane-d2 8 B2 1601 2171 570 0.737
SF2 sulfur difluoride 2 A1 355 275 -80 1.293
BrCl Bromine monochloride 1 Σ 441 351 -90 1.255
PF2 Phosphorus difluoride 2 A1 366 303 -63 1.209
H3O+ hydronium cation 2 A1 954 543 -411 1.758
AsCl Arsenic monochloride 1 Σ 439 354 -85 1.241
CH2CS Thioketene 6 B1 414 336 -78 1.233
BH3PH3 borane phosphine 5 A1 572 402 -170 1.422
B5H9 pentaborane9 13 B1 240 657 417 0.366
B5H9 pentaborane9 16 B2 1036 801 -235 1.293
B5H9 pentaborane9 18 B2 600 451 -149 1.330
B5H9 pentaborane9 22 E 1409 1133 -276 1.243
CaS Calcium sulfide 1 Σ 459 316 -143 1.452
OPCl Phosphorus oxychloride 3 A' 492 258 -234 1.908
H3AlO3 Aluminum hydroxide 8 E' 655 411 -244 1.594
S2 Sulfur diatomic 1 Σg 720 580 -140 1.242
S2N2 Disulfur dinitride 6 B3u 474 334 -139 1.417
ClOF3 Chlorine trifluoride oxide 1 A' 1222 773 -449 1.580
ClOF3 Chlorine trifluoride oxide 2 A' 694 467 -227 1.486
ClOF3 Chlorine trifluoride oxide 3 A' 489 371 -118 1.319
ClOF3 Chlorine trifluoride oxide 4 A' 482 321 -161 1.502
ClOF3 Chlorine trifluoride oxide 5 A' 319 220 -99 1.450
ClOF3 Chlorine trifluoride oxide 6 A' 224 131 -93 1.706
ClOF3 Chlorine trifluoride oxide 8 A" 499 329 -170 1.518
ClOF3 Chlorine trifluoride oxide 9 A" 412 297 -115 1.385
CHFCl Chlorofluoromethyl radical 6 A 540 371 -169 1.457
NH2NN+ hydrazoic acid, protonated 6 A' 489 363 -126 1.348
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3692 412 0.888
H2CNCN cyanamide, methylene 3 A' 2208 3129 921 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2339 718 0.693
ClSO Sulfur chloride oxide 1 A' 1163 903 -260 1.288
H2COO Dioxymethyl radical 6 A' 908 593 -315 1.532
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610
ONNO NO dimer 4 torsion A2 117 202 85 0.579
SSCl2 Thiothionyl chloride 2 A' 403 296 -107 1.361
SSCl2 Thiothionyl chloride 5 A" 377 247 -130 1.526
SFCl Sulfur chloride fluoride 2 A' 552 424 -128 1.301
SFCl Sulfur chloride fluoride 3 A' 277 201 -76 1.376
BrOO Bromine dioxide 1 A' 1487 2437 950 0.610
ZnCN Zinc monocyanide 3 Π 212 162 -50 1.305
SiH5+ Silane, protonated 1 A' 3694 4233 539 0.873
NSO sulfinyl amidogen 2 A' 1010 793 -217 1.274