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 MP2/CEP-31G*
Calculated values were scaled by 0.9494.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.689
CH3COOH Acetic acid 18 A" 93 70 -23 1.320
CH3OH Methyl alcohol 12 A" 200 324 124 0.616
CH3COCH3 Acetone 12 A2 77 39 -38 1.996
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.314
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.697
C2H4 Ethylene 7 B2g 940 730 -210 1.288
C2H4+ Ethylene cation 4 Au 84 208 124 0.405
CHONH2 formamide 12 A" 289 -224 -512 -1.291
CH3NO2 Methane, nitro- 11 A" 1583 3085 1502 0.513
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.278
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.188
CF2CCl2 difluorodichloroethylene 7 B1 1327 491 -836 2.705
CF2CCl2 difluorodichloroethylene 8 B1 989 302 -687 3.278
CF2CCl2 difluorodichloroethylene 11 B2 564 429 -135 1.315
CF2CCl2 difluorodichloroethylene 12 B2 323 170 -153 1.904
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.846
C3H2N2 Malononitrile 6 A1 167 130 -37 1.288
C5H8 Cyclopentene 18 A' 254 187 -67 1.355
C5H8 Spiropentane 8 A2 919 721 -198 1.275
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 316 -893 3.821
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 394 -139 1.351
C6F6 hexafluorobenzene 7 B2g 715 540 -175 1.323
C6F6 hexafluorobenzene 8 B2g 243 172 -71 1.414
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.353
NH2CN cyanamide 5 A' 408 711 303 0.574
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.021
CH2CO Ketene 6 B1 528 317 -211 1.665
C2H3NO3 Oxamic acid 3 A' 2600 3435 835 0.757
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 772 -212 1.274
C2H3NO3 Oxamic acid 20 A" 315 194 -121 1.621
C2H3NO3 Oxamic acid 21 A" 162 25 -137 6.363
CH3CCCH3 2-Butyne 16 E" 371 173 -198 2.144
C3H6O Oxetane 18 B1 90 -34 -124 -2.642
C3O2 Carbon suboxide 7 Πu 61 182 121 0.334
HCNO fulminic acid 5 Π 224 -343 -567 -0.653
C5H8 1,4-Pentadiene 16 A 137 283 146 0.484
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.301
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
CO+ carbon monoxide cation 1 Σ 2214 2766 552 0.801
LiOH lithium hydroxide 3 Π 257 381 124 0.674
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.268
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.332
CN Cyano radical 1 Σ 2069 2634 565 0.785
C2H Ethynyl radical 3 Π 372 789 417 0.471
C2H+ Ethynyl cation 3 Π 550 804 254 0.684
CH3 Methyl radical 2 A2" 606 403 -204 1.506
CH2OH Hydroxymethyl radical 8 A 482 756 274 0.638
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 853 -283 1.331
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.785
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.409
HCCF Fluoroacetylene 5 Π 367 272 -95 1.349
CH3CO Acetyl radical 4 A' 1420 3051 1631 0.465
CCl3 Trichloromethyl radical 2 A1 251 362 111 0.693
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2CHO Vinyloxy radical 12 A" 404 317 -87 1.276
C4H6 Methylenecyclopropane 17 B1 360 270 -90 1.332
O2+ diatomic oxygen cation 1 Σg 1906 1226 -680 1.555
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.308
O3 Ozone 3 B2 1042 2343 1300 0.445
NO Nitric oxide 1 Σ 1904 4209 2305 0.452
NO2 Nitrogen dioxide 3 B2 1618 2036 418 0.795
N2O4 Dinitrogen tetroxide 9 B2u 265 179 -86 1.484
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.410
FO Oxygen monofluoride 1 Σ 1053 2262 1209 0.466
C3 carbon trimer 3 Πu 63 295 232 0.215
MgOH magnesium hydroxide 3 Π 188 116 -72 1.616
C4 Carbon tetramer 4 Πg 323 555 232 0.582
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.654
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.643
PO Phosphorus monoxide 1 Σ 1233 5350 4117 0.231
AlO Aluminum monoxide 1 Σ 979 634 -345 1.544
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.157
SCN thiocyanato radical 1 Σ 1942 2441 498 0.796
ClOO chloroperoxy radical 2 A' 414 1025 611 0.404
ClOO chloroperoxy radical 3 A' 201 462 261 0.436
H2OH2O water dimer 8 A' 103 165 62 0.626
H2OH2O water dimer 11 A" 108 161 53 0.671
H2OH2O water dimer 12 A" 88 139 51 0.635
H2POH Phosphinous acid 9 A" 375 258 -118 1.456
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.978
ClOF3 Chlorine trifluoride oxide 5 A' 319 249 -70 1.279
ClOF3 Chlorine trifluoride oxide 9 A" 412 323 -89 1.276
CH3BO Borane, methyloxo- 7 E 897 1424 527 0.630
ONONO Nitrosyl nitrite 9 B2 380 293 -87 1.297