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 BLYP/6-31G(2df,p)
Calculated values were scaled by 0.9945.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.619
CH3COOH Acetic acid 18 A" 93 61 -32 1.519
CH3OH Methyl alcohol 12 A" 200 322 122 0.622
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.220
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.330
C2H4+ Ethylene cation 4 Au 84 -583 -667 -0.144
C2H2 Acetylene 4 Πg 612 442 -170 1.384
CHONH2 formamide 12 A" 289 86 -203 3.363
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.272
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.323
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
CH3OCHO methyl formate 18 A" 130 93 -37 1.397
C4H8S Thiophene, tetrahydro- 5 A 1464 2964 1500 0.494
C4H8S Thiophene, tetrahydro- 6 A 1441 2963 1522 0.486
C4H8S Thiophene, tetrahydro- 7 A 1321 2945 1624 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2944 1668 0.433
C4H8S Thiophene, tetrahydro- 11 A 1023 1435 412 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1433 545 0.620
C4H8S Thiophene, tetrahydro- 13 A 829 1314 485 0.631
C4H8S Thiophene, tetrahydro- 14 A 822 1293 471 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1256 578 0.540
C4H8S Thiophene, tetrahydro- 16 A 472 1240 768 0.381
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.227
C5H8 Cyclopentene 18 A' 254 123 -131 2.062
C2H3N3 1H-1,2,4-Triazole 18 A" 640 516 -124 1.241
C2H4O3 trioxolane124 21 B 193 153 -40 1.261
C2H2N4 sym-tetrazine 18 B3u 254 151 -103 1.684
C6F6 hexafluorobenzene 7 B2g 719 484 -235 1.484
NH2CN cyanamide 5 A' 408 598 190 0.682
C4H6O2 2,3-Butanedione 9 Ag 614 496 -118 1.237
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.424
C4H2 Diacetylene 8 Πu 630 516 -114 1.221
C6H4 Benzyne 24 B2 472 367 -105 1.286
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.241
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.227
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 64 -26 1.407
C3H6O Oxetane 23 B2 1228 971 -257 1.264
C3O2 Carbon suboxide 7 Πu 61 90 29 0.679
HCNO fulminic acid 5 Π 224 -295 -519 -0.761
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.212
Zn(CH3)2 dimethyl zinc 11 E' 134 91 -43 1.474
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.405
C6H6 Benzvalene 10 A1 996 740 -256 1.346
C2F2 difluoroacetylene 4 Πg 270 36 -234 7.484
H2CS- thioformaldehyde anion 4 B1 450 -213 -663 -2.108
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.362
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CH3OO methylperoxy radical 12 A" 170 123 -47 1.383
CH3 Methyl radical 2 A2" 606 469 -138 1.293
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.341
CH2OH Hydroxymethyl radical 9 A 234 444 210 0.527
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 157 -107 1.680
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.391
HCCN cyanomethylene 5 Π 129 -241 -370 -0.536
OH- hydroxide anion 1 Σ 3738 3319 -419 1.126
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.257
HClO4 perchloric acid 12 A" 191 133 -58 1.438
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
GaF3 Gallium trifluoride 4 E' 192 106 -86 1.806
CaF2 Calcium difluoride 2 A1 120 95 -25 1.261
ClF3 Chlorine trifluoride 3 A1 328 251 -77 1.308
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.248
Cl2O Dichlorine monoxide 3 B2 686 536 -150 1.279
SO2Cl2 Sulfuryl chloride 4 A1 218 178 -40 1.222
NCl3 nitrogen trichloride 3 E 642 505 -137 1.272
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.281
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.314
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.533
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
Li2O dilithium oxide 3 Πu 112 160 48 0.697
C3 carbon trimer 3 Πu 63 162 99 0.391
C4 Carbon tetramer 4 Πg 323 259 -64 1.247
Cu2 Copper dimer 1 Σg 265 427 162 0.620
ClOOCl Dichlorine dioxide 1 A 750 1092 342 0.687
ClOOCl Dichlorine dioxide 5 B 653 514 -139 1.271
ClOOCl Dichlorine dioxide 6 B 419 345 -73 1.212
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
ZnH2 Zinc hydride 3 Πu 633 355 -278 1.782
ClONO2 Chlorine nitrate 7 A' 273 215 -59 1.273
Cl3- trichloride anion 2 Σu 327 270 -57 1.212
OPCl Phosphorus oxychloride 2 A' 308 455 147 0.677
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.779
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.626
H2OH2O water dimer 12 A" 88 -98 -186 -0.902
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
ClOF3 Chlorine trifluoride oxide 5 A' 319 258 -61 1.237
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.218
ClOF3 Chlorine trifluoride oxide 9 A" 412 336 -76 1.226
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.237
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 278 -128 1.458
ClONO chlorine nitrite 5 A' 270 155 -115 1.739
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.015
HSO3 HOSO2 3 A 1296 1065 -231 1.217