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 mPW1PW91/6-31G*
Calculated values were scaled by 0.9483.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.300
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.363
CH3CONH2 Acetamide 20 A 259 137 -122 1.894
CH3COOH Acetic acid 18 torsion A" 93 73 -20 1.277
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.605
C2H4+ Ethylene cation 4 torsion Au 84 -391 -476 -0.215
CHONH2 formamide 12 torsion A" 289 146 -143 1.975
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.446
C2F6 hexafluoroethane 4 torsion A1u 68 47 -21 1.456
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CH3COOCH3 methyl acetate 27 torsion A" 110 50 -60 2.188
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.559
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2987 2716 0.091
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.360
C3F6 hexafluoropropene 21 A" 60 21 -39 2.840
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.818
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.288
C6F6 hexafluorobenzene 7 B2g 719 511 -208 1.408
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.302
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 18 B1 90 48 -42 1.883
C3O2 Carbon suboxide 7 Πu 61 114 53 0.536
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2409 4.599
C5H8 1,4-Pentadiene 16 A 137 283 146 0.484
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.310
CH3ONO Methyl nitrite 15 torsion A" 186 116 -70 1.601
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -79 -529 -5.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.269
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.268
CH3 Methyl radical 2 torsion A2" 606 434 -172 1.396
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.793
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.617
HCCN cyanomethylene 5 Π 129 -296 -425 -0.435
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
CH2Cl chloromethyl radical 4 B1 402 90 -312 4.478
BF3+ boron trifluoride cation 5 B2 1791 684 -1107 2.618
BeBr2 Beryllium bromide 3 Πu 207 336 129 0.616
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.394
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.451
C3O Tricarbon monoxide 5 Π 109 174 65 0.628
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.694
SiC2 Silicon dicarbide 3 B2 196 148 -49 1.331
C3 carbon trimer 3 Πu 63 141 78 0.449
S3 Sulfur trimer 2 A1 281 576 295 0.488
TiO2 Titanium dioxide 1 A1 959 339 -620 2.832
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
ClOO chloroperoxy radical 2 A' 414 277 -136 1.492
ClOO chloroperoxy radical 3 A' 201 121 -81 1.671
B4H10 Tetraborane(10) 10 A1 827 650 -177 1.273
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.397
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.808
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.679
B4H10 Tetraborane(10) 36 B2 236 339 103 0.696
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 471 -129 1.275
B5H9 pentaborane9 22 E 1409 1047 -362 1.346
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.688
H2OH2O water dimer 7 A' 143 220 77 0.650
H2OH2O water dimer 11 A" 108 167 59 0.647
H2OH2O water dimer 12 A" 88 65 -23 1.359
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
Mg2 Magnesium diatomic 1 Σg 48 86 38 0.559
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.390
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
NH2NN+ hydrazoic acid, protonated 6 A' 489 271 -218 1.803
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2231 610 0.727
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.497
SNO Nitrogen oxide sulfide 3 A' 792 493 -299 1.607
ONNO NO dimer 1 A1 1868 396 -1472 4.714
ONNO NO dimer 5 B2 1789 717 -1072 2.494
ZnCN Zinc monocyanide 3 Π 212 67 -145 3.145