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

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 CCD/6-311G*
Calculated values were scaled by 0.9551.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
C2H4+ Ethylene cation 4 Au 84 148 64 0.570
C2H2 Acetylene 4 Πg 612 434 -178 1.410
CHONH2 formamide 12 A" 289 -259 -547 -1.117
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
CH3COOCH3 methyl acetate 27 A" 110 64 -46 1.715
CF2CCl2 difluorodichloroethylene 7 B1 1327 593 -734 2.240
CF2CCl2 difluorodichloroethylene 8 B1 989 323 -666 3.060
CF2CCl2 difluorodichloroethylene 12 B2 323 184 -139 1.755
C9H8 Indene 40 A" 690 533 -157 1.295
C6H4O2 parabenzoquinone 17 B2g 241 180 -61 1.337
C6H4O2 parabenzoquinone 30 B3u 109 84 -25 1.296
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.751
C6H5Cl chlorobenzene 18 B1 685 481 -203 1.423
C5H8 Cyclopentene 18 A' 254 163 -91 1.556
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 539 188 0.652
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 339 -870 3.568
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 410 -123 1.300
CH2NN diazomethane 6 B1 406 290 -116 1.400
NH2CN cyanamide 5 A' 408 686 278 0.595
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.936
C4H2 Diacetylene 7 Πg 482 -277 -759 -1.743
C3H6O Oxetane 18 B1 90 48 -42 1.888
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCCl Chloroacetylene 5 Π 326 229 -97 1.426
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.277
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 Π 300 229 -71 1.309
ZnS Zinc sulfide 1 Σ 459 351 -108 1.307
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.668
CN Cyano radical 1 Σ 2069 2536 467 0.816
C2H Ethynyl radical 2 Σ 1841 2249 408 0.819
C2H Ethynyl radical 3 Π 372 727 356 0.511
CH3 Methyl radical 2 A2" 606 432 -175 1.405
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.626
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.854
N2 Nitrogen diatomic 1 Σg 2359 1590 -769 1.483
CaF2 Calcium difluoride 2 A1 120 51 -69 2.338
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.309
NO Nitric oxide 1 Σ 1904 2817 913 0.676
NO2 Nitrogen dioxide 3 B2 1618 3545 1927 0.456
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
VO Vanadium monoxide 1 Σ 1011 1630 618 0.621
Li2O dilithium oxide 3 Πu 112 83 -29 1.350
C3 carbon trimer 3 Πu 63 104 40 0.613
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
CaOH Calcium monohydroxide 3 Π 609 369 -240 1.649
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.328
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.577
SF5Cl sulfur chloropentafluoride 11 E 397 250 -147 1.587
ZnH Zinc monohydride 1 Σ 1608 1108 -499 1.450
PO Phosphorus monoxide 1 Σ 1233 2488 1254 0.496
PN+ phosphorus nitride cation 1 Σ 1200 2283 1083 0.526
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
H2OH2O water dimer 11 A" 108 162 54 0.666
H2POH Phosphinous acid 9 A" 375 263 -112 1.425
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
ZnCH3 Zinc monomethyl 6 E 315 615 300 0.512
ClONO chlorine nitrite 4 A' 406 585 179 0.693
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
ONONO Nitrosyl nitrite 9 B2 380 578 198 0.657