Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
CISD/6-311G*
Calculated values were scaled by 0.9253.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.598 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.684 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2342 | 542 | 0.769 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 472 | -232 | 1.493 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.448 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -181 | -470 | -1.592 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 66 | -44 | 1.662 |
C10H8 | naphthalene | 27 | B2g | 770 | 573 | -197 | 1.344 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.518 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2955 | 1991 | 0.326 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.457 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.199 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 641 | -805 | 2.257 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 745 | -699 | 1.939 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1444 | 718 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1446 | 816 | 0.436 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2967 | 2716 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2973 | 2771 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.924 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 741 | -2269 | 4.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 966 | -293 | 1.304 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3022 | 2259 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3043 | 2920 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.723 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 56 | 29 | 0.482 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 150 | 91 | 0.394 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 259 | -134 | 1.517 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.523 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.987 |
C4H2 | Diacetylene | 7 | Πg | 482 | 267 | -215 | 1.806 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3630 | 401 | 0.889 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3505 | 905 | 0.742 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.535 | |
C3H6O | Oxetane | 18 | B1 | 90 | 59 | -30 | 1.510 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -34 | -95 | -1.777 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 327 | 103 | 0.686 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.575 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.317 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -85 | -535 | -5.313 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 378 | 121 | 0.679 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 339 | -115 | 1.340 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.334 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.560 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 611 | 239 | 0.609 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 408 | -199 | 1.488 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 431 | 197 | 0.542 |
HCCN | cyanomethylene | 5 | Π | 129 | -389 | -518 | -0.331 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -191 | -593 | -2.110 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2735 | 945 | 0.655 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2461 | 611 | 0.752 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 904 | 290 | 0.680 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 675 | -357 | 1.529 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1083 | 436 | 0.598 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 515 | -392 | 1.762 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1026 | 534 | 0.479 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.055 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 291 | -96 | 1.330 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2412 | 536 | 0.778 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1458 | 457 | 0.687 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 83 | -29 | 1.345 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -161 | -357 | -1.221 | |
C3 | carbon trimer | 3 | Πu | 63 | 111 | 48 | 0.569 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 571 | 290 | 0.492 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 606 | 252 | 0.584 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 362 | -597 | 2.647 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1504 | -679 | 1.451 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2081 | 480 | 0.769 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2112 | 892 | 0.578 | |
Br3- | tribromide anion | 2 | Σu | 214 | 147 | -67 | 1.457 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 533 | -252 | 1.473 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 217 | -342 | 2.571 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 389 | -273 | 1.704 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 148 | -179 | 2.214 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.622 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 265 | -110 | 1.416 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 16 | -32 | 3.019 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.372 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2953 | 745 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2255 | 634 | 0.719 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 500 | -1028 | 3.057 | |
ONNO | NO dimer | 1 | A1 | 1868 | 375 | -1493 | 4.983 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 106 | 0.692 | |
ONNO | NO dimer | 5 | B2 | 1789 | 794 | -995 | 2.254 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 626 | 220 | 0.648 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1129 | -358 | 1.317 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 637 | 257 | 0.596 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 768 | -242 | 1.315 |