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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
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.360
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.431
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.655
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.456
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.325
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -45 -132 -1.928
CH3COOCH3 methyl acetate 27 torsion A" 110 27 -83 4.037
C2Br4 tetrabromoethene 7 B2g 464 986 522 0.471
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.322
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
C3H6O 2-Propen-1-ol 24 A 188 111 -78 1.702
C3F6 hexafluoropropene 21 A" 60 24 -36 2.497
C5H8 Cyclopentene 18 torsion A' 254 148 -106 1.711
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.446
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
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 33 torsion B 331 99 -232 3.349
HCCBr bromoacetylene 5 Π 295 449 154 0.657
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.306
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 293 -157 1.537
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.302
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
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.300
BeBr2 Beryllium bromide 3 Πu 207 299 92 0.692
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.383
N2O3 Dinitrogen trioxide 9 torsion A" 63 132 69 0.476
C3O Tricarbon monoxide 5 Π 109 184 75 0.592
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
SiC2 Silicon dicarbide 3 B2 196 95 -102 2.072
C3 carbon trimer 3 Πu 63 142 78 0.448
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
FOO Dioxygen monofluoride radical 3 A' 376 238 -138 1.581
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