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 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
C3F8 perfluoropropane 13 A2 276 215 -61 1.282
C3H6O Oxetane 18 B1 90 -98 -188 -0.915
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.735
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.503
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1162 -279 1.240
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1006 -380 1.378
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.437
C5H8O Methyl cyclopropyl ketone 11 A' 1201 901 -300 1.333
C5H8O Methyl cyclopropyl ketone 12 A' 1170 731 -439 1.601
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
LiOH lithium hydroxide 3 Π 257 374 117 0.686
HCNO fulminic acid 5 Π 224 -334 -558 -0.671
CN Cyano radical 1 Σ 2069 2755 687 0.751
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.518
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1669 -1301 1.780
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1412 -1517 2.074
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1380 -345 1.250
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.044
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3081 2053 0.334
C5H8O Methyl cyclopropyl ketone 31 A" 865 1400 535 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 999 398 0.602
C5H8O Methyl cyclopropyl ketone 34 A" 265 574 309 0.462
C2Cl2 dichloroacetylene 4 Πg 333 151 -182 2.206
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.267
C2H Ethynyl radical 2 Σ 1841 2376 535 0.775
C2H Ethynyl radical 3 Π 372 734 362 0.506
CO+ carbon monoxide cation 1 Σ 2214 2762 548 0.802
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
CH3 Methyl radical 2 A2" 606 482 -124 1.257
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 3534 1630 0.539
NO2 Nitrogen dioxide 3 B2 1618 2468 850 0.655
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
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
NCO isocyanato radical 1 Σ 1921 2400 479 0.800
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
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