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 MP2=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9692.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 306 106 0.654
C2H2 Acetylene 4 Πg 612 401 -211 1.525
CHONH2 formamide 12 A" 289 177 -112 1.631
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C3F8 perfluoropropane 13 A2 276 215 -61 1.282
CF2CCl2 difluorodichloroethylene 7 B1 1327 558 -769 2.378
CF2CCl2 difluorodichloroethylene 8 B1 989 310 -679 3.187
CF2CCl2 difluorodichloroethylene 11 B2 564 447 -117 1.262
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.824
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.735
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 322 -887 3.758
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 400 -133 1.334
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.887
C4H2 Diacetylene 7 Πg 482 -616 -1098 -0.782
C4H2 Diacetylene 9 Πu 231 156 -75 1.481
C3H6O Oxetane 18 B1 90 -98 -188 -0.915
HCNO fulminic acid 5 Π 224 -334 -558 -0.671
CO+ carbon monoxide cation 1 Σ 2214 2762 548 0.802
LiOH lithium hydroxide 3 Π 257 374 117 0.686
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.267
CN Cyano radical 1 Σ 2069 2755 687 0.751
C2H Ethynyl radical 2 Σ 1841 2376 535 0.775
C2H Ethynyl radical 3 Π 372 734 362 0.506
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
C2Cl2 dichloroacetylene 4 Πg 333 151 -182 2.206
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.349
FOOF Perfluoroperoxide 1 A 1210 1732 522 0.699
FOOF Perfluoroperoxide 3 A 360 260 -100 1.385
FOOF Perfluoroperoxide 4 A 202 140 -62 1.442
O3 Ozone 3 B2 1042 2206 1164 0.472
NO Nitric oxide 1 Σ 1904 3535 1631 0.539
NO2 Nitrogen dioxide 3 B2 1618 2473 855 0.654
VO Vanadium monoxide 1 Σ 1011 1993 981 0.508
Li2O dilithium oxide 3 Πu 112 180 68 0.620
FO Oxygen monofluoride 1 Σ 1053 2271 1218 0.464
C3 carbon trimer 3 Πu 63 -70 -133 -0.912
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.634
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.618
AlO Aluminum monoxide 1 Σ 979 624 -356 1.570
C2H4O4 Formic acid dimer 13 Au 1050 67 -983 15.771
FO2 Dioxygen monofluoride 1 A' 1487 2143 656 0.694
SCN thiocyanato radical 1 Σ 1942 2437 494 0.797
ClOO chloroperoxy radical 2 A' 414 1057 643 0.392
ClOO chloroperoxy radical 3 A' 201 490 288 0.411
H2POH Phosphinous acid 9 A" 375 249 -126 1.506
AsN Arsenic mononitride 1 Σ 1069 824 -245 1.297
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.736
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.285
ClOF3 Chlorine trifluoride oxide 9 A" 412 318 -94 1.295
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.263
ClONO chlorine nitrite 4 A' 406 301 -105 1.350
CH3BO Borane, methyloxo- 7 E 897 1407 510 0.638
BrONO Bromine nitrite 4 A' 391 296 -95 1.322
ONONO Nitrosyl nitrite 9 B2 380 -151 -531 -2.511