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 PBEPBE/6-31G**
Calculated values were scaled by 0.9863.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
CH3CONH2 Acetamide 20 A 259 75 -183 3.428
CH3COOH Acetic acid 18 A" 93 63 -30 1.477
CH3OH Methyl alcohol 12 A" 200 333 133 0.600
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.248
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.263
C2H4+ Ethylene cation 4 Au 84 -610 -694 -0.138
C2H2 Acetylene 4 Πg 612 480 -132 1.275
CHONH2 formamide 12 A" 289 151 -138 1.909
CH3COCl Acetyl Chloride 15 A" 166 126 -40 1.314
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.586
C3F8 perfluoropropane 13 A2 276 205 -71 1.346
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.232
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
CH3OCHO methyl formate 18 A" 130 97 -33 1.336
C4H8S Thiophene, tetrahydro- 5 A 1464 2962 1498 0.494
C4H8S Thiophene, tetrahydro- 6 A 1441 2962 1521 0.486
C4H8S Thiophene, tetrahydro- 7 A 1321 2947 1626 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2947 1671 0.433
C4H8S Thiophene, tetrahydro- 12 A 888 1420 532 0.625
C4H8S Thiophene, tetrahydro- 13 A 829 1305 476 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1279 457 0.643
C4H8S Thiophene, tetrahydro- 15 A 678 1250 572 0.543
C4H8S Thiophene, tetrahydro- 16 A 472 1231 759 0.384
C4H8S Thiophene, tetrahydro- 17 A 290 1190 900 0.244
C2F4 Tetrafluoroethylene 7 B2g 508 414 -94 1.227
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
C4H4N2 Pyridazine 13 A2 421 340 -81 1.236
C2H2N4 sym-tetrazine 5 Au 335 269 -66 1.244
C2H2N4 sym-tetrazine 18 B3u 254 109 -145 2.328
C6F6 hexafluorobenzene 7 B2g 719 466 -253 1.542
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 899 -212 1.236
C4H6O2 2,3-Butanedione 21 Bg 240 87 -153 2.751
C5H12 Propane, 2,2-dimethyl- 12 T1 203 312 109 0.652
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 774 -210 1.272
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.286
C3H6O Oxetane 12 A2 986 809 -177 1.218
C3H6O Oxetane 18 B1 90 -14 -104 -6.504
C3O2 Carbon suboxide 7 Πu 61 123 62 0.495
HCNO fulminic acid 5 Π 224 -217 -441 -1.031
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 266 -60 1.227
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
CH3ONO Methyl nitrite 15 A" 186 136 -50 1.365
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 -128 -578 -3.510
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.222
LiOH lithium hydroxide 3 Π 257 205 -51 1.250
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
FCO+ Carbonyl fluoride cation 3 Π 650 523 -127 1.244
CH3OO methylperoxy radical 12 A" 170 130 -40 1.310
CH3 Methyl radical 2 A2" 606 462 -144 1.311
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.536
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 157 -107 1.676
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.421
HCCN cyanomethylene 5 Π 129 -292 -421 -0.441
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.651
HClO4 perchloric acid 12 A" 191 132 -59 1.449
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.266
SOCl2 thionyl chloride 4 A' 194 158 -36 1.228
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.241
F2SO Thionyl Fluoride 4 A' 378 306 -71 1.233
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.335
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.234
BrF5 bromine pentafluoride 8 E 415 340 -75 1.219
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.243
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.244
NCl3 nitrogen trichloride 3 E 642 513 -129 1.251
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.299
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.403
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.449
SF5 Sulfur pentafluoride 3 A1 554 440 -113 1.257
SF5 Sulfur pentafluoride 8 E 525 430 -94 1.219
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.309
C3O Tricarbon monoxide 5 Π 109 178 69 0.614
C3 carbon trimer 3 Πu 63 110 46 0.579
C4 Carbon tetramer 4 Πg 323 209 -114 1.547
Cu2 Copper dimer 1 Σg 265 411 146 0.644
ClOOCl Dichlorine dioxide 1 A 750 1161 411 0.646
ClOOCl Dichlorine dioxide 5 B 653 521 -132 1.253
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.249
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
ClONO2 Chlorine nitrate 7 A' 273 222 -51 1.232
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.762
H2OH2O water dimer 6 A' 311 475 164 0.654
H2OH2O water dimer 7 A' 143 236 93 0.605
H2OH2O water dimer 11 A" 108 186 78 0.582
H2OH2O water dimer 12 A" 88 -117 -205 -0.754
H2POH Phosphinous acid 9 A" 375 230 -146 1.634
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.497
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.307
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
ClONO chlorine nitrite 4 A' 406 299 -107 1.359
ClONO chlorine nitrite 5 A' 270 158 -112 1.711
ZnCN Zinc monocyanide 3 Π 212 -87 -299 -2.429
HSO3 HOSO2 3 A 1296 1049 -247 1.236