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 CCSD=FULL/6-31G*
Calculated values were scaled by 0.9498.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 332 132 0.602
C2Cl6 hexachloroethane 4 A1u 61 87 26 0.697
C2H2 Acetylene 4 Πg 612 421 -191 1.453
CHONH2 formamide 12 torsion A" 289 -172 -461 -1.678
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.287
C10H8 naphthalene 27 B2g 770 451 -319 1.708
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.474
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.391
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.400
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.152
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 633 -813 2.285
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 751 -693 1.922
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1461 735 0.497
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1465 835 0.430
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2987 2736 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2997 2795 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.014
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 745 -2265 4.041
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 960 -299 1.312
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3043 2280 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3067 2944 0.040
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.786
CHSNH2 thioformamide 12 A" 393 265 -128 1.480
C3F6 hexafluoropropene 21 A" 60 35 -25 1.728
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1024 -367 1.358
C3H6O Oxetane 18 B1 90 -46 -135 -1.972
C3O2 Carbon suboxide 7 Πu 61 97 36 0.631
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 679 -2400 4.533
HCCCl Chloroacetylene 5 Π 326 250 -76 1.303
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.322
C6H6 Benzvalene 10 A1 996 752 -244 1.324
H2CS- thioformaldehyde anion 4 B1 450 -132 -582 -3.415
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 253 -84 1.332
CaO Calcium monoxide 1 Σ 723 558 -164 1.294
GeO2 Germanium dioxide 3 Πu 196 152 -43 1.284
CH3 Methyl radical 2 torsion A2" 606 414 -193 1.465
CH2OH Hydroxymethyl radical 8 torsion A 482 704 222 0.685
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
HCCN cyanomethylene 5 Π 129 -457 -586 -0.282
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.311
CH2Cl chloromethyl radical 4 B1 402 -138 -540 -2.916
BF3+ boron trifluoride cation 5 B2 1791 811 -979 2.207
NF3 Nitrogen trifluoride 1 A1 1032 628 -404 1.643
NF3 Nitrogen trifluoride 2 A1 647 1027 380 0.630
NF3 Nitrogen trifluoride 3 E 907 475 -432 1.911
NF3 Nitrogen trifluoride 4 E 492 957 465 0.514
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.605
BCl3+ Boron Trichloride cation 3 E' 1104 767 -337 1.439
Li2O dilithium oxide 3 Πu 112 69 -43 1.626
SiC2 Silicon dicarbide 3 B2 196 63 -134 3.137
C3 carbon trimer 3 Πu 63 97 33 0.656
S3 Sulfur trimer 2 A1 281 571 290 0.492
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2167 566 0.739
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.395
B4H10 Tetraborane(10) 12 A1 559 229 -330 2.436
B4H10 Tetraborane(10) 19 A2 662 415 -247 1.593
B4H10 Tetraborane(10) 36 B2 236 361 125 0.654
Cl3- trichloride anion 2 Σu 327 225 -102 1.451
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 786 -250 1.317
B5H9 pentaborane9 22 E 1409 1083 -326 1.301
CaS Calcium sulfide 1 Σ 459 359 -100 1.279
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.641
H2POH Phosphinous acid 9 A" 375 249 -126 1.504
Mg2 Magnesium diatomic 1 Σg 48 17 -31 2.804
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2220 599 0.730
SNO Nitrogen oxide sulfide 3 A' 792 493 -300 1.608
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 219 102 0.535
ONNO NO dimer 6 B2 429 680 251 0.631
ZnCN Zinc monocyanide 3 Π 212 90 -122 2.352
ONONO Nitrosyl nitrite 9 B2 380 549 169 0.692