Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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 |