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)/cc-pVTZ
Calculated values were scaled by 0.9748.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 300 | 100 | 0.667 |
C2Cl6 | hexachloroethane | 6 | A2u | 372 | 782 | 410 | 0.476 | |
C2Cl6 | hexachloroethane | 8 | Eg | 340 | 854 | 514 | 0.398 | |
C2Cl6 | hexachloroethane | 9 | Eg | 223 | 335 | 112 | 0.666 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -298 | -382 | -0.282 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -130 | -419 | -2.219 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | -105 | -277 | -1.646 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.507 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.391 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3027 | 2756 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.692 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.123 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 647 | -799 | 2.233 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 740 | -704 | 1.951 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1449 | 723 | 0.501 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1457 | 827 | 0.432 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3028 | 2777 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3039 | 2837 | 0.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 26.998 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 745 | -2265 | 4.042 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 954 | -305 | 1.320 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3084 | 2321 | 0.247 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3109 | 2986 | 0.040 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 153 | 94 | 0.385 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 259 | -134 | 1.518 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1024 | -367 | 1.359 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1054 | -1961 | 2.862 | |
CH2CCH2 | allene | 8 | E | 3086 | 1450 | -1636 | 2.128 | |
C3H6O | Oxetane | 18 | B1 | 90 | -50 | -140 | -1.783 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -32 | -93 | -1.907 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -204 | -428 | -1.101 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 268 | -404 | 2.508 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.566 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 163 | -287 | 2.762 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 606 | -141 | 1.234 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 484 | -122 | 1.252 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
HCCN | cyanomethylene | 5 | Π | 129 | -379 | -508 | -0.340 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 89 | -313 | 4.537 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 660 | -1131 | 2.714 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 644 | -388 | 1.604 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1036 | 389 | 0.624 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 489 | -418 | 1.854 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 925 | 433 | 0.532 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.001 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2626 | 1308 | 0.502 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 2397 | 1647 | 0.313 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2859 | 1241 | 0.566 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 611 | -492 | 1.806 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.440 |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 545 | -273 | 1.500 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 135 | -61 | 1.455 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 564 | 283 | 0.498 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2224 | 1270 | 0.429 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1592 | -591 | 1.371 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2201 | 600 | 0.727 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 394 | -209 | 1.530 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 629 | -280 | 1.446 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 930 | 740 | 0.204 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 667 | -160 | 1.240 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.398 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.530 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.651 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.681 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.433 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.356 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3013 | 805 | 0.733 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 501 | -1027 | 3.050 | |
ONNO | NO dimer | 3 | A1 | 135 | 211 | 77 | 0.637 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.575 |