National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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