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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/aug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.284
HCN+ hydrogen cyanide cation 1 Σ 3050 3731 681 0.818
HCN+ hydrogen cyanide cation 2 Σ 1800 2854 1054 0.631
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.379
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.350
CH3CH2CH2CH3 Butane 36 Bu 271 3140 2869 0.086
C3F6 hexafluoropropene 21 A" 60 42 -18 1.435
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1055 -336 1.319
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1273 383 0.699
C3O2 Carbon suboxide 7 Πu 61 -126 -187 -0.483
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2387 4.449
CO+ carbon monoxide cation 1 Σ 2184 2694 510 0.811
C6H6 Benzvalene 10 A1 996 772 -224 1.291
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.552
LiOH lithium hydroxide 1 Σ 3688 4097 409 0.900
LiOH lithium hydroxide 3 Π 257 409 153 0.627
CH2NH+ Methanimine cation 4 A' 1370 1863 493 0.735
CN Cyano radical 1 Σ 2042 2656 614 0.769
C2H Ethynyl radical 2 Σ 1841 2370 529 0.777
C2H Ethynyl radical 3 torsion Π 372 721 349 0.516
HOCO Hydrocarboxyl radical 1 A' 3316 3737 421 0.887
CHCl2 dichloromethyl radical 4 A' 190 305 115 0.623
CH2Cl chloromethyl radical 4 B1 402 -171 -573 -2.355
HNC+ hydrogen isocyanide cation 2 Σ 2195 2685 490 0.818
HN3+ Hydrazoic acid cation 2 A' 1850 3029 1179 0.611
HOCl+ hypochlorous acid cation 3 A' 830 1279 449 0.649
O3 Ozone 3 B2 1042 1723 681 0.605
NO Nitric oxide 1 Σ 1876 2898 1022 0.647
NO2 Nitrogen dioxide 3 B2 1618 2434 816 0.665
C3O Tricarbon monoxide 5 Π 109 -78 -187 -1.399
AsSe Arsenic monoselenide 1 Σ 280 431 151 0.650
Li2O dilithium oxide 3 Πu 112 216 104 0.517
C3 carbon trimer 3 Πu 63 -172 -235 -0.369
C4 Carbon tetramer 4 Πg 323 -127 -450 -2.549
S3 Sulfur trimer 2 A1 281 591 310 0.476
SiH2D2 silane-d2 6 B1 2183 1648 -535 1.324
SiH2D2 silane-d2 8 B2 1601 2281 680 0.702
PO Phosphorus monoxide 1 Σ 1220 1798 578 0.679
NH4 Ammonium radical 1 A1 2552 3076 524 0.830
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 803 -233 1.290
B5H9 pentaborane9 18 B2 600 479 -121 1.253
B5H9 pentaborane9 22 E 1409 1094 -315 1.288
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.625
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.623
H2OH2O water dimer 12 A" 88 131 43 0.671
CHFCl Chlorofluoromethyl radical 6 A 540 409 -131 1.319
H2CNCN cyanamide, methylene 3 A' 2208 3135 927 0.704
H2CNCN cyanamide, methylene 4 A' 1621 2373 752 0.683
SNO Nitrogen oxide sulfide 3 A' 792 523 -269 1.514
ONNO NO dimer 3 A1 135 280 146 0.480
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 663 234 0.647
NSO sulfinyl amidogen 2 A' 1010 770 -240 1.312