return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 CCD/cc-pVDZ
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
C2H4+ Ethylene cation 4 Au 84 171 87 0.492
CHONH2 formamide 12 A" 289 -259 -547 -1.116
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.247
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.114
CF2CCl2 difluorodichloroethylene 11 B2 564 447 -117 1.261
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.800
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.761
C5H8 Cyclopentene 18 A' 254 172 -82 1.479
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 540 189 0.650
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 343 -866 3.521
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 404 -129 1.321
CH2NN diazomethane 6 B1 406 290 -116 1.402
NH2CN cyanamide 5 A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 21 Bg 240 126 -114 1.910
C3H6O Oxetane 18 B1 90 42 -47 2.121
HCNO fulminic acid 5 Π 224 -21 -246 -10.435
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.266
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
CN Cyano radical 1 Σ 2069 2529 460 0.818
C2H Ethynyl radical 3 Π 372 728 357 0.510
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
O3 Ozone 3 B2 1042 1650 608 0.632
NO Nitric oxide 1 Σ 1904 2917 1013 0.653
NO2 Nitrogen dioxide 1 A1 1318 3201 1883 0.412
NO2 Nitrogen dioxide 2 A1 750 -936 -1686 -0.802
NO2 Nitrogen dioxide 3 B2 1618 8595 6977 0.188
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.432
VO Vanadium monoxide 1 Σ 1011 1886 874 0.536
C3 carbon trimer 3 Πu 63 128 65 0.496
SiP Silicon monophosphide 1 Σ 616 917 302 0.671
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.572
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.568
PO Phosphorus monoxide 1 Σ 1233 5154 3921 0.239
PN+ phosphorus nitride cation 1 Σ 1200 1966 766 0.610
Cl3- trichloride anion 2 Σu 327 242 -85 1.349
H2POH Phosphinous acid 9 A" 375 233 -142 1.611
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.594
CH3BO Borane, methyloxo- 7 E 897 1400 503 0.641