National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CCD/cc-pVTZ
Calculated values were scaled by 0.9337.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
HCN+ hydrogen cyanide cation 2 Σ 1800 2546 746 0.707
CHONH2 formamide 12 A" 289 -79 -368 -3.647
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.422
C3H6O 2-Propen-1-ol 24 A 188 106 -83 1.782
NH2CN cyanamide 5 A' 408 634 226 0.644
C3H6O Oxetane 18 B1 90 33 -57 2.704
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.507
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.486
CN Cyano radical 1 Σ 2069 2516 448 0.822
C2H Ethynyl radical 2 Σ 1841 2247 406 0.819
C2H Ethynyl radical 3 Π 372 731 360 0.508
CH3 Methyl radical 2 A2" 606 465 -141 1.303
CH2OH Hydroxymethyl radical 9 A 234 392 158 0.596
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.293
AsH3+ Arsine cation 2 A1 452 662 210 0.683
O3 Ozone 3 B2 1042 1566 524 0.665
NO Nitric oxide 1 Σ 1904 2529 625 0.753
N2O3 Dinitrogen trioxide 9 A" 63 130 67 0.483
VO Vanadium monoxide 1 Σ 1011 1831 819 0.552
C3 carbon trimer 3 Πu 63 99 36 0.640
PS phosphorus sulfide 1 Σ 739 1135 396 0.651
SF5Cl sulfur chloropentafluoride 5 B1 625 482 -143 1.297
SF5Cl sulfur chloropentafluoride 7 B2 505 326 -179 1.548
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.545
SO+ sulfur monoxide cation 1 Σ 1360 2500 1140 0.544
Cl3- trichloride anion 2 Σu 327 208 -119 1.571
F3- trifluoride anion 2 Σu 550 280 -270 1.962
H2POH Phosphinous acid 9 A" 375 255 -121 1.473
CH3BO Borane, methyloxo- 7 E 897 1385 488 0.648
ONONO Nitrosyl nitrite 9 B2 380 558 178 0.682
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.155