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 MP2=FULL/cc-pVDZ
Calculated values were scaled by 0.9504.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 210 65 0.689
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.596
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
C2H4+ Ethylene cation 4 torsion Au 84 -87 -171 -0.963
HCN+ hydrogen cyanide cation 1 Σ 3050 3744 694 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CHONH2 formamide 12 torsion A" 289 -214 -503 -1.348
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.272
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CH3COOCH3 methyl acetate 27 torsion A" 110 66 -44 1.678
C10H8 naphthalene 27 B2g 770 521 -249 1.479
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.535
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3026 2755 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.732
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.412
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.354
CHSNH2 thioformamide 12 A" 393 196 -197 2.005
C3F6 hexafluoropropene 21 A" 60 36 -24 1.653
C5H8 Cyclopentene 18 torsion A' 254 186 -68 1.363
NH2CN cyanamide 5 torsion A' 408 715 307 0.571
C4H6O2 2,3-Butanedione 21 torsion Bg 240 119 -121 2.017
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1022 -369 1.361
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 20 A" 315 178 -137 1.774
C2H3NO3 Oxamic acid 21 A" 162 36 -126 4.465
C3H6O Oxetane 18 B1 90 -64 -154 -1.396
HCNO fulminic acid 5 torsion Π 224 -405 -629 -0.554
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.666
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.298
CO+ carbon monoxide cation 1 Σ 2184 2724 540 0.802
C6H6 Benzvalene 10 A1 996 727 -269 1.370
H2CS- thioformaldehyde anion 4 B1 450 -201 -651 -2.234
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
CH2NH+ Methanimine cation 4 A' 1370 1806 436 0.759
CN Cyano radical 1 Σ 2042 2706 664 0.755
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 torsion Π 372 770 398 0.483
CH3 Methyl radical 2 torsion A2" 606 368 -238 1.646
CH2OH Hydroxymethyl radical 8 torsion A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.527
HCCN cyanomethylene 5 Π 129 -493 -622 -0.262
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.354
CH2Cl chloromethyl radical 4 B1 402 -268 -670 -1.500
HNC+ hydrogen isocyanide cation 2 Σ 2195 2653 458 0.827
BF3+ boron trifluoride cation 5 B2 1791 3256 1465 0.550
O2+ diatomic oxygen cation 1 Σg 1873 1374 -499 1.363
HN3+ Hydrazoic acid cation 2 A' 1850 3192 1342 0.580
FOOF Perfluoroperoxide 3 A 360 267 -93 1.350
FOOF Perfluoroperoxide 4 torsion A 202 141 -61 1.432
CaBr2 Calcium dibromide 3 Πu 72 31 -41 2.289
HOCl+ hypochlorous acid cation 3 A' 830 1232 402 0.674
O3 Ozone 3 B2 1042 2174 1132 0.479
NO Nitric oxide 1 Σ 1876 3463 1587 0.542
NO2 Nitrogen dioxide 3 B2 1618 2277 659 0.711
BCl3+ Boron Trichloride cation 3 E' 1104 1531 427 0.721
N2O3 Dinitrogen trioxide 9 torsion A" 63 168 105 0.374
C3O Tricarbon monoxide 5 Π 109 173 64 0.629
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.686
NaO2 Sodium superoxide 3 B2 333 892 559 0.373
VO Vanadium monoxide 1 Σ 1002 2049 1048 0.489
FO Oxygen monofluoride 1 Σ 1033 2255 1222 0.458
SiC2 Silicon dicarbide 3 B2 196 -99 -296 -1.978
C3 carbon trimer 3 Πu 63 192 128 0.331
LiO2 Lithium dioxide 3 B2 509 1144 635 0.445
SiH2D2 silane-d2 6 B1 2183 1584 -599 1.378
SiH2D2 silane-d2 8 B2 1601 2191 590 0.731
PO Phosphorus monoxide 1 Σ 1220 5893 4673 0.207
AlO Aluminum monoxide 1 Σ 965 731 -234 1.320
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
ClOO chloroperoxy radical 2 A' 414 1043 629 0.397
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
B4H10 Tetraborane(10) 10 A1 827 648 -179 1.276
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.399
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.601
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.655
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
B5H9 pentaborane9 13 B1 240 585 345 0.410
B5H9 pentaborane9 16 B2 1036 761 -275 1.361
B5H9 pentaborane9 18 B2 600 460 -140 1.306
B5H9 pentaborane9 22 E 1409 1025 -384 1.374
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.745
NCO isocyanato radical 1 Σ 1921 2359 438 0.814
H2OH2O water dimer 11 A" 108 166 58 0.651
H2POH Phosphinous acid 9 A" 375 235 -140 1.596
AsN Arsenic mononitride 1 Σ 1058 795 -263 1.331
Mg2 Magnesium diatomic 1 Σg 48 21 -27 2.302
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
H2CNCN cyanamide, methylene 3 A' 2208 2982 774 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2063 442 0.786
SNO Nitrogen oxide sulfide 3 A' 792 521 -271 1.520
ONNO NO dimer 2 A1 239 348 109 0.688
ONNO NO dimer 3 A1 135 316 182 0.425
ONNO NO dimer 4 torsion A2 117 273 156 0.429
ClONO chlorine nitrite 4 A' 406 303 -103 1.339
ONONO Nitrosyl nitrite 9 B2 380 194 -186 1.959