return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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/cc-pVTZ
Calculated values were scaled by 0.9931.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.289
C4H10O Ethoxy ethane 20 A2 137 108 -29 1.274
C4H10O Ethoxy ethane 28 B1 126 102 -24 1.234
CH3CONH2 Acetamide 20 A 259 120 -139 2.152
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.435
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.677
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
C2H4+ Ethylene cation 4 torsion Au 84 -646 -730 -0.130
CHONH2 formamide 12 torsion A" 289 189 -99 1.525
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.523
CH3COCl Acetyl Chloride 15 torsion A" 166 122 -44 1.358
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.219
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.246
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.238
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.522
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 30 Bu 1461 2941 1480 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
C3H6O 2-Propen-1-ol 23 A 277 227 -50 1.221
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH2ClCHO chloroacetaldehyde 15 torsion A 27 46 19 0.586
CH2ClCHO chloroacetaldehyde 15 A" 59 181 122 0.326
CH3OCHO methyl formate 18 torsion A" 130 103 -27 1.258
CHSNH2 thioformamide 12 A" 393 323 -70 1.215
C3F6 hexafluoropropene 21 A" 60 34 -26 1.770
C5H8 Cyclopentene 18 torsion A' 254 136 -118 1.867
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C2H2N4 sym-tetrazine 18 B3u 254 118 -136 2.156
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.236
C4H6O2 2,3-Butanedione 13 Au 1111 902 -209 1.232
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.437
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.385
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.496
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 -25 -114 -3.660
C3H6O Oxetane 23 B2 1228 997 -231 1.232
HCNO fulminic acid 5 torsion Π 224 -221 -445 -1.013
CH3OC2H5 Ethane, methoxy- 29 A" 248 204 -44 1.216
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.731
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.289
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 torsion A" 186 141 -45 1.318
C6H6 Benzvalene 10 A1 996 741 -255 1.343
C2F2 difluoroacetylene 4 Πg 270 202 -68 1.336
H2CS- thioformaldehyde anion 4 B1 450 161 -289 2.794
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.324
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.301
CH3OO methylperoxy radical 12 torsion A" 170 123 -47 1.386
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.501
HCCN cyanomethylene 5 Π 129 -248 -376 -0.521
C3H3 Propargyl radical 7 B1 490 405 -85 1.210
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.957
HClO4 perchloric acid 12 A" 191 148 -43 1.292
BF3+ boron trifluoride cation 5 B2 1791 1131 -660 1.584
CaBr2 Calcium dibromide 3 Πu 72 10 -62 7.214
ClF3 Chlorine trifluoride 3 A1 328 266 -62 1.235
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
OClO- Chlorine dioxide anion 2 A1 418 328 -90 1.276
BCl3+ Boron Trichloride cation 3 E' 1104 848 -256 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.375
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.472
SF5 Sulfur pentafluoride 9 E 387 313 -74 1.237
C3 carbon trimer 3 Πu 63 -57 -121 -1.106
C4 Carbon tetramer 4 Πg 323 211 -112 1.530
S3 Sulfur trimer 2 A1 281 573 292 0.490
HSSSH trisulfane 5 A' 240 194 -46 1.235
N(SiH3)3 trisilylamine 18 E' 190 156 -34 1.216
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.236
GeF Germanium monofluoride 1 Σ 809 631 -178 1.283
ClOO chloroperoxy radical 3 A' 201 293 91 0.688
B4H10 Tetraborane(10) 7 A1 1145 938 -207 1.221
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 580 -205 1.352
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.856
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.642
B4H10 Tetraborane(10) 36 B2 236 340 104 0.693
B2H6 Diborane 14 B2u 369 304 -65 1.213
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1022 -387 1.379
OPCl Phosphorus oxychloride 2 A' 308 474 166 0.649
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.725
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
Mg2 Magnesium diatomic 1 Σg 48 101 53 0.475
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.376
NH2NN+ hydrazoic acid, protonated 6 A' 489 301 -188 1.627
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.481
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 388 149 0.617
ONNO NO dimer 3 A1 135 280 146 0.480
ONNO NO dimer 4 torsion A2 117 237 120 0.493
ONNO NO dimer 6 B2 429 669 240 0.642
AlNC Aluminum isocyanide 3 Π 100 66 -34 1.507
ClONO chlorine nitrite 4 A' 406 292 -114 1.392
ClONO chlorine nitrite 5 A' 270 156 -114 1.735
ZnCN Zinc monocyanide 3 Π 212 168 -44 1.260
HSO3 Hydroxysulfonyl radical 3 A 1296 1063 -233 1.219