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

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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 CCD/3-21G*
Calculated values were scaled by 0.9565.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
C2H4+ Ethylene cation 4 Au 84 -200 -284 -0.421
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 203 -73 1.361
CF2CCl2 difluorodichloroethylene 7 B1 1327 607 -720 2.186
CF2CCl2 difluorodichloroethylene 8 B1 989 323 -666 3.058
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.266
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.823
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.257
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.098
C5H8 Cyclopentene 18 A' 254 114 -140 2.225
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
C2H2N4 sym-tetrazine 13 B2u 883 477 -406 1.853
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 562 211 0.625
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 344 -865 3.518
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 383 -150 1.392
C4H6O2 2,3-Butanedione 16 Au 48 78 30 0.617
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.284
C4H2 Diacetylene 7 Πg 482 -637 -1119 -0.757
C4H2 Diacetylene 9 Πu 231 132 -99 1.751
C2H3NO3 Oxamic acid 3 A' 2600 3394 794 0.766
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.257
C2H3NO3 Oxamic acid 17 A" 815 620 -195 1.315
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
C3H6O Oxetane 23 B2 1228 941 -287 1.305
HCNO fulminic acid 3 Σ 1254 980 -275 1.280
HCNO fulminic acid 5 Π 224 489 264 0.459
C5H8 1,4-Pentadiene 16 A 137 294 157 0.466
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.304
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.369
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.401
C2H Ethynyl radical 3 Π 372 735 363 0.506
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.574
H2CCCCH2 Butatriene 10 B2g 544 278 -266 1.954
H2CCCCH2 Butatriene 16 B3g 330 250 -80 1.318
OH- hydroxide anion 1 Σ 3738 2547 -1191 1.468
OH Hydroxyl radical 1 Σ 3738 3135 -603 1.192
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
HClO4 perchloric acid 12 A" 191 110 -81 1.732
HF Hydrogen fluoride 1 Σ 4138 3553 -585 1.165
H2O2 Hydrogen peroxide 4 A 371 119 -252 3.107
H2O Water 1 A1 3657 2378 -1279 1.538
H2O Water 3 B2 3756 2547 -1209 1.475
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
FOOF Perfluoroperoxide 1 A 1210 883 -327 1.371
FOOF Perfluoroperoxide 4 A 202 129 -73 1.569
FOOF Perfluoroperoxide 5 B 614 891 277 0.689
BeF2 Beryllium fluoride 3 Πu 343 264 -79 1.300
N2O Nitrous oxide 2 Σ 1298 1030 -268 1.260
N2O Nitrous oxide 3 Π 596 457 -140 1.306
NO Nitric oxide 1 Σ 1904 3555 1651 0.536
VO Vanadium monoxide 1 Σ 1011 1556 544 0.650
FO Oxygen monofluoride 1 Σ 1053 1956 903 0.538
C3 carbon trimer 3 Πu 63 -152 -216 -0.416
TiO Titanium monoxide 1 Σ 1009 1608 599 0.628
PO2 Phosphorus dioxide 3 B2 1328 1758 431 0.755
PS phosphorus sulfide 1 Σ 739 1420 681 0.521
BrNO Nitrosyl bromide 1 A' 1832 1390 -443 1.319
NH2- amino anion 1 A1 3122 2502 -620 1.248
NH2- amino anion 3 B2 3190 2547 -643 1.253
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.299
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.518
H3O+ hydronium cation 2 A1 954 291 -663 3.278
ZnH2 Zinc hydride 2 Σu 1889 1451 -439 1.302
ZnH2 Zinc hydride 3 Πu 633 37 -595 17.071
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.307
SCN thiocyanato radical 1 Σ 1942 2397 455 0.810
Cl3- trichloride anion 2 Σu 327 255 -72 1.283
Na2 Sodium diatomic 1 Σg 159 121 -38 1.317
H2POH Phosphinous acid 9 A" 375 213 -163 1.766
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.744
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
CH3BO Borane, methyloxo- 7 E 897 1479 582 0.607
BrONO Bromine nitrite 1 A' 1723 1364 -359 1.263
ONONO Nitrosyl nitrite 1 A1 1740 1363 -377 1.277
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.309
ONONO Nitrosyl nitrite 7 B2 1697 1311 -386 1.294
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629