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 CISD/6-311G*
Calculated values were scaled by 0.9253.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 335 135 0.598
CHONH2 formamide 12 A" 289 -181 -470 -1.592
CBr2F2 Methane, dibromodifluoro- 3 A1 140 336 196 0.417
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.662
CF2CCl2 difluorodichloroethylene 7 B1 1327 633 -694 2.096
CF2CCl2 difluorodichloroethylene 8 B1 989 330 -659 2.998
CF2CCl2 difluorodichloroethylene 12 B2 323 184 -139 1.753
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.723
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 576 225 0.609
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 350 -859 3.452
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 410 -123 1.300
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.987
C4H2 Diacetylene 7 Πg 482 267 -215 1.806
C2H3NO3 Oxamic acid 2 A' 3229 3630 401 0.889
C2H3NO3 Oxamic acid 3 A' 2600 3505 905 0.742
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.535
C3H6O Oxetane 18 B1 90 59 -30 1.510
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
ZnS Zinc sulfide 1 Σ 459 339 -120 1.353
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 Π 372 611 239 0.609
CH3 Methyl radical 2 A2" 606 408 -199 1.488
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.542
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
FOOF Perfluoroperoxide 5 B 614 904 290 0.680
ZnCl Zinc monochloride 1 Σ 391 291 -99 1.341
NO Nitric oxide 1 Σ 1904 2412 507 0.790
VO Vanadium monoxide 1 Σ 1011 1458 447 0.693
Li2O dilithium oxide 3 Πu 112 83 -29 1.345
C3 carbon trimer 3 Πu 63 112 49 0.564
PS phosphorus sulfide 1 Σ 739 1273 534 0.580
TiO2 Titanium dioxide 1 A1 959 362 -597 2.647
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.332
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.301
SF5Cl sulfur chloropentafluoride 7 B2 505 328 -177 1.538
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.545
ZnH Zinc monohydride 1 Σ 1608 1059 -549 1.519
PN+ phosphorus nitride cation 1 Σ 1200 2903 1703 0.413
Cl3- trichloride anion 2 Σu 327 148 -179 2.214
H2POH Phosphinous acid 9 A" 375 265 -110 1.416
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.223
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
ClONO chlorine nitrite 4 A' 406 626 220 0.648
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
ONONO Nitrosyl nitrite 9 B2 380 637 257 0.596