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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 19 B1 396 320 -76 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 179 -83 1.464
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.262
CH3NO2 Methane, nitro- 11 A" 1583 3081 1498 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
CH3COOCH3 methyl acetate 27 A" 110 28 -82 3.982
CF2CCl2 difluorodichloroethylene 7 B1 1327 572 -755 2.319
CF2CCl2 difluorodichloroethylene 8 B1 989 314 -675 3.149
CF2CCl2 difluorodichloroethylene 11 B2 564 437 -127 1.290
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.827
C6H5CHO benzaldehyde 19 A' 1026 810 -216 1.266
C6H5CHO benzaldehyde 20 A' 996 638 -358 1.562
C6H5CHO benzaldehyde 21 A' 825 606 -219 1.360
C6H5CHO benzaldehyde 22 A' 649 428 -221 1.516
C6H5CHO benzaldehyde 23 A' 617 215 -402 2.873
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 A" 332 189 -143 1.758
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C5H12 Pentane 23 A2 131 103 -28 1.275
C5H8 Cyclopentene 18 A' 254 123 -131 2.064
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 540 189 0.650
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 327 -882 3.699
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 397 -136 1.342
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.351
C6F6 hexafluorobenzene 20 E2u 175 132 -43 1.329
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.096
C4H2 Diacetylene 7 Πg 482 -61 -543 -7.934
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 18 B1 90 51 -39 1.770
C3H6O Oxetane 23 B2 1228 991 -237 1.240
HCNO fulminic acid 5 Π 224 122 -102 1.840
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.305
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.347
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
CH3OO methylperoxy radical 12 A" 170 125 -45 1.359
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 176 -88 1.503
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.397
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
HClO4 perchloric acid 12 A" 191 129 -62 1.483
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.415
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
SF5 Sulfur pentafluoride 3 A1 554 446 -108 1.243
SF5 Sulfur pentafluoride 9 E 387 294 -93 1.315
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
BH3NH3 borane ammonia 4 A1 1178 3345 2168 0.352
BH3NH3 borane ammonia 5 A1 603 2360 1757 0.255
BH3NH3 borane ammonia 8 E 2406 3453 1047 0.697
BH3NH3 borane ammonia 9 E 1611 2411 801 0.668
BH3NH3 borane ammonia 10 E 1186 1594 408 0.744
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.707
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
C2H4O4 Formic acid dimer 13 Au 1050 76 -974 13.877
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
H2OH2O water dimer 8 A' 103 149 46 0.690
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
CH3BO Borane, methyloxo- 7 E 897 1385 488 0.647