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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=FULL/6-31G*
Calculated values were scaled by 0.9498.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.602 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.697 | |
C2H2 | Acetylene | 4 | Πg | 612 | 421 | -191 | 1.453 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -172 | -461 | -1.678 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.287 | |
C10H8 | naphthalene | 27 | B2g | 770 | 451 | -319 | 1.708 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.474 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.391 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.400 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.152 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.285 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 751 | -693 | 1.922 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1461 | 735 | 0.497 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1465 | 835 | 0.430 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2987 | 2736 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2997 | 2795 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.014 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 745 | -2265 | 4.041 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 960 | -299 | 1.312 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3043 | 2280 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3067 | 2944 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.786 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 265 | -128 | 1.480 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.728 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1024 | -367 | 1.358 | |
C3H6O | Oxetane | 18 | B1 | 90 | -46 | -135 | -1.972 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 97 | 36 | 0.631 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.533 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 250 | -76 | 1.303 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.322 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 752 | -244 | 1.324 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -132 | -582 | -3.415 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 253 | -84 | 1.332 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 558 | -164 | 1.294 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 152 | -43 | 1.284 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 414 | -193 | 1.465 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 704 | 222 | 0.685 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
HCCN | cyanomethylene | 5 | Π | 129 | -457 | -586 | -0.282 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.637 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.311 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -138 | -540 | -2.916 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 811 | -979 | 2.207 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 628 | -404 | 1.643 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1027 | 380 | 0.630 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 475 | -432 | 1.911 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 957 | 465 | 0.514 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 342 | 135 | 0.605 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 767 | -337 | 1.439 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 69 | -43 | 1.626 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 63 | -134 | 3.137 | |
C3 | carbon trimer | 3 | Πu | 63 | 97 | 33 | 0.656 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 571 | 290 | 0.492 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2167 | 566 | 0.739 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.395 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 229 | -330 | 2.436 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 415 | -247 | 1.593 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 361 | 125 | 0.654 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 225 | -102 | 1.451 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.317 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1083 | -326 | 1.301 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 359 | -100 | 1.279 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.641 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -126 | 1.504 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 17 | -31 | 2.804 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2220 | 599 | 0.730 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -300 | 1.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.535 |
ONNO | NO dimer | 6 | B2 | 429 | 680 | 251 | 0.631 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 90 | -122 | 2.352 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 549 | 169 | 0.692 |