National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 MP2/cc-pVDZ
Calculated values were scaled by 0.9525.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 210 65 0.692
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 12 A" 200 336 136 0.596
CH3COCH3 Acetone 12 A2 77 49 -28 1.571
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
C2H4+ Ethylene cation 4 Au 84 -74 -159 -1.129
HCN+ hydrogen cyanide cation 1 Σ 3050 3757 707 0.812
HCN+ hydrogen cyanide cation 2 Σ 1800 2788 988 0.646
CHONH2 formamide 12 A" 289 -220 -509 -1.310
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CH3COCH2CH3 2-Butanone 33 A" 87 27 -60 3.224
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.695
C10H8 naphthalene 27 B2g 770 509 -261 1.512
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
C4H8S Thiophene, tetrahydro- 5 A 1464 2954 1490 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2953 1512 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2944 1623 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2942 1666 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1400 512 0.634
C4H8S Thiophene, tetrahydro- 13 A 829 1300 471 0.638
C4H8S Thiophene, tetrahydro- 14 A 822 1271 449 0.647
C4H8S Thiophene, tetrahydro- 15 A 678 1246 568 0.544
C4H8S Thiophene, tetrahydro- 16 A 472 1224 752 0.386
C4H8S Thiophene, tetrahydro- 17 A 290 1186 896 0.244
C5H8 Cyclopentene 18 A' 254 186 -68 1.368
NH2CN cyanamide 5 A' 408 719 311 0.567
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.023
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 20 A" 315 172 -143 1.834
C2H3NO3 Oxamic acid 21 A" 162 29 -133 5.528
C3H6O Oxetane 18 B1 90 -65 -154 -1.389
HCNO fulminic acid 5 Π 224 -410 -634 -0.547
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CO+ carbon monoxide cation 1 Σ 2214 2728 514 0.812
C6H6 Benzvalene 10 A1 996 727 -269 1.370
H2CS- thioformaldehyde anion 4 B1 450 -213 -663 -2.114
NaOH sodium hydroxide 3 Π 300 226 -74 1.328
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.308
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.373
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
CN Cyano radical 1 Σ 2069 2709 640 0.764
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 Π 372 769 397 0.483
CH3 Methyl radical 2 A2" 606 365 -242 1.662
CH2OH Hydroxymethyl radical 8 A 482 698 216 0.691
CH2OH Hydroxymethyl radical 9 A 234 444 210 0.526
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 136 -128 1.935
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 95 -263 3.782
HCCN cyanomethylene 5 Π 129 -499 -628 -0.258
CCl3 Trichloromethyl radical 2 A1 251 360 109 0.697
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.641
CH2CHO Vinyloxy radical 10 A" 703 1024 321 0.687
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
O2 Oxygen diatomic 1 Σg 1484 1166 -318 1.273
O2+ diatomic oxygen cation 1 Σg 1906 1373 -533 1.388
FOOF Perfluoroperoxide 3 A 360 269 -91 1.337
FOOF Perfluoroperoxide 4 A 202 144 -58 1.402
O3 Ozone 3 B2 1042 2183 1141 0.477
NO Nitric oxide 1 Σ 1904 3487 1583 0.546
NO2 Nitrogen dioxide 3 B2 1618 2258 640 0.716
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.430
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.373
C3O Tricarbon monoxide 5 Π 109 171 62 0.639
VO Vanadium monoxide 1 Σ 1011 2105 1093 0.481
FO Oxygen monofluoride 1 Σ 1053 2259 1206 0.466
C3 carbon trimer 3 Πu 63 184 121 0.344
PS phosphorus sulfide 1 Σ 739 1284 545 0.576
PO Phosphorus monoxide 1 Σ 1233 5966 4732 0.207
AlO Aluminum monoxide 1 Σ 979 731 -248 1.340
FO2 Dioxygen monofluoride 1 A' 1487 2788 1301 0.533
FO2 Dioxygen monofluoride 2 A' 579 1205 626 0.481
FO2 Dioxygen monofluoride 3 A' 376 649 273 0.579
SCN thiocyanato radical 1 Σ 1942 2424 481 0.801
ClOO chloroperoxy radical 2 A' 414 1044 631 0.396
ClOO chloroperoxy radical 3 A' 201 488 287 0.412
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 11 A" 108 166 58 0.651
H2POH Phosphinous acid 9 A" 375 236 -140 1.593
AsN Arsenic mononitride 1 Σ 1069 792 -276 1.349
Mg2 Magnesium diatomic 1 Σg 51 20 -31 2.580
ClONO chlorine nitrite 4 A' 406 305 -101 1.332
ONONO Nitrosyl nitrite 9 B2 380 198 -182 1.923