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 CCSD(T)/aug-cc-pVDZ
Calculated values were scaled by 0.9625.

Species Name mode Symmetry Experiment Theory difference ratio
HCOOH Formic acid 2 A' 2943 3583 640 0.821
HCOOH Formic acid 3 A' 1770 2980 1210 0.594
HCOOH Formic acid 4 A' 1387 2966 1579 0.468
HCOOH Formic acid 5 A' 1229 1775 546 0.693
HCOOH Formic acid 6 A' 1105 1710 605 0.646
HCOOH Formic acid 7 A' 625 1362 737 0.459
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H2 Acetylene 4 Πg 612 354 -258 1.728
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CHONH2 formamide 12 A" 289 -45 -334 -6.426
CH2NN diazomethane 6 B1 406 288 -118 1.409
C4H2 Diacetylene 7 Πg 482 -637 -1119 -0.757
C4H2 Diacetylene 8 Πu 630 481 -149 1.310
C4H2 Diacetylene 9 Πu 231 110 -121 2.102
C3H6O Oxetane 12 A2 986 789 -197 1.250
C3H6O Oxetane 18 B1 90 -79 -169 -1.139
C3H6O Oxetane 23 B2 1228 972 -256 1.264
HCNO fulminic acid 5 Π 224 -236 -461 -0.948
HCCCl Chloroacetylene 5 Π 326 233 -93 1.398
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.566
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.288
GeH3CH3 methyl germane 4 A1 843 2914 2071 0.289
GeH3CH3 methyl germane 5 A1 602 2053 1451 0.293
GeH3CH3 methyl germane 8 E 2084 3002 918 0.694
GeH3CH3 methyl germane 9 E 1428 2050 622 0.696
GeH3CH3 methyl germane 10 E 900 1391 491 0.647
C2H Ethynyl radical 3 Π 372 -152 -524 -2.438
CH3 Methyl radical 2 A2" 606 480 -127 1.265
CH2OH Hydroxymethyl radical 9 A 234 413 179 0.566
C2Cl2+ dichloroacetylene cation 5 Πu 233 164 -69 1.422
BF3+ boron trifluoride cation 4 E' 411 -2934 -3345 -0.140
AsH3+ Arsine cation 2 A1 452 670 218 0.675
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.659
C3 carbon trimer 3 Πu 63 -167 -230 -0.380
N3 azide radical 3 Πu 457 755 298 0.605
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
SF5Cl sulfur chloropentafluoride 11 E 397 886 489 0.448
SF5Cl sulfur chloropentafluoride 5 B1 625 433 -192 1.442
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
H2OH2O water dimer 12 A" 88 127 39 0.693
F3- trifluoride anion 1 Σg 461 366 -95 1.260
H2POH Phosphinous acid 9 A" 375 246 -130 1.528
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.161
CH3BO Borane, methyloxo- 7 E 897 1388 491 0.646