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(2df,p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 327 127 0.611
C2H6O2S Dimethyl sulfone 20 B1 262 218 -44 1.202
C2H2 Acetylene 4 Πg 612 493 -119 1.242
CH3CH2CH2CH3 Butane 5 Ag 1442 424 -1018 3.404
CH3CH2CH2CH3 Butane 8 Ag 1151 855 -296 1.347
CH3CH2CH2CH3 Butane 36 Bu 271 3146 2875 0.086
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 200 -2760 14.820
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 255 -2705 11.595
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 681 -765 2.125
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 772 -672 1.871
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1502 776 0.484
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1506 876 0.418
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3132 2881 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3140 2938 0.064
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 114 -2896 26.399
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 768 -2242 3.921
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 988 -271 1.274
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3193 2430 0.239
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3214 3091 0.038
CHSNH2 thioformamide 12 A" 393 304 -89 1.294
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1059 -332 1.314
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1288 398 0.691
CH2CCH2 allene 1 A1 3015 1089 -1926 2.768
CH2CCH2 allene 8 E 3086 1492 -1594 2.069
C3O2 Carbon suboxide 7 Πu 61 21 -40 2.840
CBr4 Carbon tetrabromide 3 T2 672 285 -387 2.355
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 699 -2380 4.404
C6H6 Benzvalene 10 A1 996 775 -221 1.285
H2CS- thioformaldehyde anion 4 B1 450 -191 -641 -2.360
CFCl2 dichlorofluoromethyl radical 2 A' 747 622 -125 1.202
CH2Cl chloromethyl radical 4 B1 402 -193 -595 -2.080
GaF3 Gallium trifluoride 4 E' 192 140 -52 1.376
NF3 Nitrogen trifluoride 1 A1 1032 661 -371 1.561
NF3 Nitrogen trifluoride 2 A1 647 1071 424 0.604
NF3 Nitrogen trifluoride 3 E 907 500 -407 1.814
NF3 Nitrogen trifluoride 4 E 492 977 485 0.504
CaF2 Calcium difluoride 2 A1 120 90 -30 1.340
BCl3+ Boron Trichloride cation 3 E' 1104 628 -476 1.758
AsSe Arsenic monoselenide 1 Σ 280 434 154 0.645
C3 carbon trimer 3 Πu 63 153 90 0.414
S3 Sulfur trimer 2 A1 281 585 304 0.480
SiH3Cl chlorosilane 5 E 954 2310 1356 0.413
SiH2D2 silane-d2 6 B1 2183 1655 -528 1.319
SiH2D2 silane-d2 8 B2 1601 2290 689 0.699
B5H9 pentaborane9 13 B1 240 615 375 0.390
B5H9 pentaborane9 16 B2 1036 813 -223 1.275
B5H9 pentaborane9 18 B2 600 483 -117 1.242
B5H9 pentaborane9 22 E 1409 1096 -313 1.285
OPCl Phosphorus oxychloride 2 A' 308 511 203 0.603
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.605
H2CNCN cyanamide, methylene 3 A' 2208 3118 910 0.708
H2CNCN cyanamide, methylene 4 A' 1621 2266 645 0.715
SNO Nitrogen oxide sulfide 1 A' 1527 516 -1012 2.962
ONNO NO dimer 3 A1 135 241 106 0.559
ONNO NO dimer 4 torsion A2 117 218 101 0.537
ZnCN Zinc monocyanide 3 Π 212 141 -71 1.505