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 CID/6-311G*
Calculated values were scaled by 0.9291.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
HCN+ hydrogen cyanide cation 2 Σ 1800 2549 749 0.706
CHONH2 formamide 12 A" 289 -183 -472 -1.574
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 67 -43 1.630
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.718
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.976
C4H2 Diacetylene 7 Πg 482 269 -213 1.793
C2H3NO3 Oxamic acid 2 A' 3229 3648 419 0.885
C2H3NO3 Oxamic acid 3 A' 2600 3522 922 0.738
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.540
C3H6O Oxetane 18 B1 90 61 -29 1.466
HCNO fulminic acid 5 Π 224 342 118 0.655
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
COBr2 Carbonic dibromide 4 B1 757 511 -246 1.483
COBr2 Carbonic dibromide 6 B2 512 352 -160 1.455
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1782 -1188 1.667
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1440 -1489 2.034
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1053 -333 1.316
C5H8O Methyl cyclopropyl ketone 10 A' 1352 959 -393 1.410
C5H8O Methyl cyclopropyl ketone 11 A' 1201 907 -294 1.325
C5H8O Methyl cyclopropyl ketone 12 A' 1170 736 -434 1.591
C5H8O Methyl cyclopropyl ketone 13 A' 1096 362 -734 3.031
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3024 1996 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1430 565 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1187 365 0.693
C5H8O Methyl cyclopropyl ketone 33 A" 601 1041 440 0.578
C5H8O Methyl cyclopropyl ketone 34 A" 265 592 327 0.448
LiOH lithium hydroxide 3 Π 257 382 126 0.671
ZnS Zinc sulfide 1 Σ 459 342 -117 1.343
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 Π 372 700 328 0.531
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
ZnCl Zinc monochloride 1 Σ 391 292 -98 1.336
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
VO Vanadium monoxide 1 Σ 1011 1547 536 0.654
FOOF Perfluoroperoxide 5 B 614 924 310 0.665
NO Nitric oxide 1 Σ 1904 2544 640 0.748
C3 carbon trimer 3 Πu 63 113 50 0.559
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
ZnH Zinc monohydride 1 Σ 1608 1063 -545 1.512
PO Phosphorus monoxide 1 Σ 1233 1936 703 0.637
PN+ phosphorus nitride cation 1 Σ 1200 2560 1360 0.469
MgOH magnesium hydroxide 3 Π 188 86 -102 2.188
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
ClONO chlorine nitrite 4 A' 406 634 228 0.640
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631
SF5Cl sulfur chloropentafluoride 5 B1 625 483 -142 1.293
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.529
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.537
H2POH Phosphinous acid 9 A" 375 266 -109 1.409
Al2 Aluminum diatomic 1 Σg 286 452 166 0.632
F3- trifluoride anion 2 Σu 550 395 -155 1.393
Cl3- trichloride anion 2 Σu 327 139 -188 2.347
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
ONONO Nitrosyl nitrite 9 B2 380 650 270 0.585
H2OH2O water dimer 11 A" 108 158 50 0.685