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(T)/6-31G**
Calculated values were scaled by 0.9485.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.620
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
C2H2 Acetylene 4 Πg 612 371 -241 1.652
CH3CCH propyne 10 E 328 246 -82 1.332
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.315
C10H8 naphthalene 27 B2g 770 410 -360 1.880
C10H8 naphthalene 28 B2g 461 234 -227 1.968
C6H5CHO benzaldehyde 32 A" 688 495 -193 1.391
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 473 -214 1.453
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 3007 2736 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 187 -2773 15.813
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.379
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 620 -826 2.333
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 736 -708 1.962
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1454 728 0.499
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1459 829 0.432
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2999 2748 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3010 2808 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.471
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 735 -2275 4.095
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 950 -309 1.326
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3061 2298 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3086 2963 0.040
CHSNH2 thioformamide 12 A" 393 238 -155 1.654
C3F6 hexafluoropropene 21 A" 60 32 -28 1.861
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
F2CCCF2 tetrafluoroallene 5 B2 2052 687 -1365 2.989
F2CCCF2 tetrafluoroallene 6 B2 1030 537 -493 1.918
F2CCCF2 tetrafluoroallene 7 B2 581 366 -215 1.587
F2CCCF2 tetrafluoroallene 11 E 90 64 -26 1.413
CH2CCH2 allene 1 A1 3015 1037 -1978 2.908
CH2CCH2 allene 8 E 3086 1449 -1637 2.130
C3H6O Oxetane 18 B1 90 -74 -164 -1.216
CBr4 Carbon tetrabromide 3 T2 672 258 -414 2.605
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.674
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -167 -617 -2.694
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 213 -69 1.327
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 169 -168 1.988
GeO2 Germanium dioxide 3 Πu 196 142 -53 1.372
NaOH sodium hydroxide 3 torsion Π 300 120 -180 2.500
C2H Ethynyl radical 3 torsion Π 372 277 -95 1.343
CH3 Methyl radical 2 torsion A2" 606 398 -208 1.522
CH2OH Hydroxymethyl radical 8 torsion A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CH2Cl chloromethyl radical 4 B1 402 -175 -577 -2.293
NF3 Nitrogen trifluoride 1 A1 1032 604 -428 1.708
NF3 Nitrogen trifluoride 2 A1 647 990 343 0.654
NF3 Nitrogen trifluoride 3 E 907 455 -452 1.992
NF3 Nitrogen trifluoride 4 E 492 902 410 0.545
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.615
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.334
BCl3+ Boron Trichloride cation 3 E' 1104 662 -441 1.666
Li2O dilithium oxide 3 Πu 112 49 -63 2.286
SiC2 Silicon dicarbide 3 B2 196 98 -98 2.000
C4 Carbon tetramer 4 Πg 323 226 -97 1.428
C4 Carbon tetramer 5 Πu 160 121 -39 1.318
S3 Sulfur trimer 2 A1 281 535 254 0.525
SiH3Cl chlorosilane 5 E 954 2212 1258 0.431
SiH2D2 silane-d2 6 B1 2183 1582 -601 1.380
SiH2D2 silane-d2 8 B2 1601 2189 588 0.731
B5H9 pentaborane9 14 B2 2610 1654 -956 1.578
B5H9 pentaborane9 16 B2 1036 467 -569 2.220
B5H9 pentaborane9 19 E 2610 1905 -705 1.370
B5H9 pentaborane9 21 E 1634 1079 -555 1.515
B5H9 pentaborane9 22 E 1409 919 -490 1.533
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.696
H2OH2O water dimer 11 A" 108 157 49 0.688
Mg2 Magnesium diatomic 1 Σg 48 279 231 0.171
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.402
H2CNCN cyanamide, methylene 3 A' 2208 2990 782 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2140 519 0.757
SNO Nitrogen oxide sulfide 1 A' 1527 489 -1038 3.121
ONNO NO dimer 4 torsion A2 117 170 53 0.690
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.780