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 QCISD/3-21G*
Calculated values were scaled by 0.9611.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 363 163 0.551
C2H4+ Ethylene cation 4 Au 84 -347 -432 -0.242
HNCO Isocyanic acid 4 A' 777 594 -183 1.308
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.352
CF2CCl2 difluorodichloroethylene 7 B1 1327 602 -725 2.205
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.076
CF2CCl2 difluorodichloroethylene 11 B2 564 444 -120 1.269
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.830
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.261
C3H6O 2-Propen-1-ol 24 A 188 89 -99 2.108
C5H8 Cyclopentene 18 A' 254 115 -139 2.201
CH2N4 1H-Tetrazole 11 A' 925 697 -228 1.328
C2H2N4 sym-tetrazine 13 B2u 883 411 -472 2.148
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 553 202 0.635
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 343 -866 3.527
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 381 -152 1.399
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.670
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.487
C4H2 Diacetylene 7 Πg 482 -636 -1118 -0.758
C4H2 Diacetylene 9 Πu 231 128 -103 1.799
C2H3NO3 Oxamic acid 3 A' 2600 3363 763 0.773
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 17 A" 815 628 -187 1.298
C2H3NO3 Oxamic acid 21 A" 162 106 -56 1.526
C3H6O Oxetane 7 A1 1018 803 -215 1.268
C3H6O Oxetane 18 B1 90 67 -23 1.344
C3H6O Oxetane 23 B2 1228 921 -307 1.333
HCNO fulminic acid 3 Σ 1254 922 -332 1.360
HCNO fulminic acid 5 Π 224 454 230 0.493
Zn(CH3)2 dimethyl zinc 11 E' 134 -95 -229 -1.414
C5H8 1,4-Pentadiene 16 A 137 295 158 0.465
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.306
C6H8 1,4-Cyclohexadiene 19 B1u 108 80 -28 1.351
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.645
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
CCl2 dichloromethylene 3 B2 758 591 -167 1.282
FCO+ Carbonyl fluoride cation 3 Π 650 453 -197 1.434
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 419 185 0.558
H2CCCCH2 Butatriene 10 B2g 544 297 -247 1.830
H2CCCCH2 Butatriene 16 B3g 330 259 -71 1.274
OH- hydroxide anion 1 Σ 3738 2496 -1243 1.498
OH Hydroxyl radical 1 Σ 3738 3097 -641 1.207
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
HClO4 perchloric acid 12 A" 191 28 -163 6.884
HF Hydrogen fluoride 1 Σ 4138 3537 -601 1.170
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.073
H2O Water 1 A1 3657 2374 -1283 1.540
H2O Water 3 B2 3756 2552 -1204 1.472
O2+ diatomic oxygen cation 1 Σg 1906 1210 -696 1.575
HNO2 Nitrous acid 2 A' 1700 1350 -350 1.259
HN3 hydrogen azide 4 A' 1151 921 -229 1.249
FOOF Perfluoroperoxide 1 A 1210 847 -363 1.428
FOOF Perfluoroperoxide 4 A 202 135 -67 1.493
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.321
ClF+ clorine monofluoride cation 1 Σ 870 656 -214 1.326
N2O Nitrous oxide 2 Σ 1298 933 -365 1.391
N2O Nitrous oxide 3 Π 596 439 -157 1.357
NO Nitric oxide 1 Σ 1904 1437 -467 1.325
NO2 Nitrogen dioxide 1 A1 1318 978 -340 1.348
NO2 Nitrogen dioxide 3 B2 1618 657 -961 2.464
Li2O dilithium oxide 3 Πu 112 53 -59 2.115
C3 carbon trimer 3 Πu 63 -176 -239 -0.361
PO2 Phosphorus dioxide 3 B2 1328 794 -533 1.671
BrNO Nitrosyl bromide 1 A' 1832 1283 -550 1.428
CuH Copper monohydride 1 Σ 1941 1459 -483 1.331
NH2- amino anion 1 A1 3122 2478 -644 1.260
NH2- amino anion 3 B2 3190 2513 -677 1.270
KrF2 Krypton difluoride 1 Σg 449 350 -99 1.283
SF5Cl sulfur chloropentafluoride 5 B1 625 478 -147 1.307
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.532
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.530
HOClO Chlorous acid 3 A 978 729 -249 1.342
HOClO Chlorous acid 4 A 592 428 -163 1.382
H3O+ hydronium cation 2 A1 954 272 -682 3.505
ClONO2 Chlorine nitrate 1 A' 1737 1262 -474 1.376
ClONO2 Chlorine nitrate 9 A" 124 97 -27 1.275
Cl3- trichloride anion 2 Σu 327 261 -66 1.254
Na2 Sodium diatomic 1 Σg 159 121 -38 1.318
H2POH Phosphinous acid 9 A" 375 210 -165 1.785
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.709
BrONO2 Bromine nitrate 1 A' 1714 1252 -462 1.369
BrONO2 Bromine nitrate 8 A" 728 579 -149 1.258
ZnCH3 Zinc monomethyl 6 E 315 605 290 0.521
ClONO chlorine nitrite 1 A' 1715 1314 -401 1.305
CH3BO Borane, methyloxo- 7 E 897 1482 585 0.605
BrONO Bromine nitrite 1 A' 1723 1322 -402 1.304
ONONO Nitrosyl nitrite 1 A1 1740 1331 -409 1.307
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.364
ONONO Nitrosyl nitrite 7 B2 1697 1275 -422 1.331
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661