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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 B1B95/6-31G*
Calculated values were scaled by 0.9493.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
CH3OH Methyl alcohol 12 A" 200 330 130 0.607
CH3CONH2 Acetamide 20 A 259 165 -94 1.566
CHONH2 formamide 12 A" 289 135 -154 2.136
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.648
CH3COOCH3 methyl acetate 27 A" 110 49 -61 2.254
CH3COOCH3 methyl acetate 26 A" 136 80 -56 1.704
C3F8 perfluoropropane 13 A2 276 195 -81 1.412
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
CH3CH2CHO Propanal 24 A" 135 104 -31 1.293
C5H8 Cyclopentene 18 A' 254 149 -105 1.704
C3O2 Carbon suboxide 7 Πu 61 112 51 0.547
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.353
C6H4 Benzyne 24 B2 472 370 -102 1.276
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C3H6O Oxetane 18 B1 90 10 -80 9.216
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.303
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.329
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.508
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.534
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8O Methyl cyclopropyl ketone 33 A" 601 1009 408 0.596
C5H8O Methyl cyclopropyl ketone 31 A" 865 1410 545 0.613
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3023 1995 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.072
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.605
C5H8O Methyl cyclopropyl ketone 11 A' 1201 906 -295 1.325
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.439
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1021 -365 1.358
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1417 -1512 2.067
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1743 -1227 1.704
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.269
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CH3 Methyl radical 2 A2" 606 401 -206 1.513
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.824
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.672
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
BF3+ boron trifluoride cation 3 E' 1662 939 -723 1.770
BF3+ boron trifluoride cation 4 E' 411 -104 -515 -3.941
AsH3+ Arsine cation 2 A1 452 676 224 0.669
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.339
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.122
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.355
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
NO3 Nitrogen trioxide 4 E' 360 145 -215 2.490
NO3 Nitrogen trioxide 3 E' 1492 1141 -352 1.308
C3 carbon trimer 3 Πu 63 138 75 0.458
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
CH3BO Borane, methyloxo- 7 E 897 1413 516 0.635
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.288
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.658
SF5Cl sulfur chloropentafluoride 7 B2 505 306 -199 1.648
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.397
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
H2OH2O water dimer 12 A" 88 66 -22 1.325
H2OH2O water dimer 11 A" 108 163 55 0.662
H2OH2O water dimer 7 A' 143 210 67 0.681