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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 HSEh1PBE/6-31+G**
Calculated values were scaled by 0.9548.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H6O 2-Propen-1-ol 24 A 188 111 -78 1.702
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.528
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.322
C2Br4 tetrabromoethene 7 B2g 464 986 522 0.471
CH3COOCH3 methyl acetate 27 torsion A" 110 27 -83 4.037
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.325
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.456
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.655
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.431
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.360
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -45 -132 -1.928
C3F6 hexafluoropropene 21 A" 60 24 -36 2.497
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 3464 864 0.750
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.460
C3H6O Oxetane 18 B1 90 -24 -113 -3.813
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.568
HCCBr bromoacetylene 5 Π 295 449 154 0.657
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.306
C5H8 Cyclopentene 18 torsion A' 254 148 -106 1.711
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 293 -157 1.537
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.446
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.259
C2H+ Ethynyl cation 3 Π 550 893 344 0.615
CH3OO methylperoxy radical 12 torsion A" 170 132 -38 1.292
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 33 torsion B 331 99 -232 3.349
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.583
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 142 -122 1.860
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.631
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.275
CH2Cl chloromethyl radical 4 B1 402 224 -178 1.797
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.302
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
C3O Tricarbon monoxide 5 Π 109 184 75 0.592
N2O3 Dinitrogen trioxide 9 torsion A" 63 132 69 0.476
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.383
BeBr2 Beryllium bromide 3 Πu 207 299 92 0.692
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.300
SiC2 Silicon dicarbide 3 B2 196 95 -102 2.072
C3 carbon trimer 3 Πu 63 142 78 0.448
FOO Dioxygen monofluoride radical 3 A' 376 238 -138 1.581
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
ClOO chloroperoxy radical 2 A' 414 282 -132 1.469
ClOO chloroperoxy radical 3 A' 201 120 -81 1.674
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.377
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.805
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.644
B4H10 Tetraborane(10) 36 B2 236 343 107 0.688
B5H9 pentaborane9 13 B1 240 601 361 0.399
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1032 -377 1.366
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.686
Al2 Aluminum diatomic 1 Σg 284 210 -74 1.350
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.380
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.539
NH2NN+ hydrazoic acid, protonated 6 A' 489 55 -434 8.820
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2232 611 0.726
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.465
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.598
ONNO NO dimer 2 A1 239 394 154 0.608
ONNO NO dimer 3 A1 135 307 172 0.439
ONNO NO dimer 4 torsion A2 117 217 100 0.540
ONNO NO dimer 6 B2 429 716 287 0.599
AlNC Aluminum isocyanide 3 Π 100 150 50 0.665