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
CCD/6-31G(2df,p)
Calculated values were scaled by 0.9472.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 213 | 68 | 0.680 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.269 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 166 | 82 | 0.507 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2616 | 816 | 0.688 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -117 | -406 | -2.464 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.553 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2928 | 1467 | 0.499 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3006 | 2735 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.353 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 246 | -2714 | 12.025 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 665 | -781 | 2.175 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 753 | -691 | 1.919 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1438 | 712 | 0.505 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1442 | 812 | 0.437 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2991 | 2740 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2998 | 2796 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.415 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 735 | -2275 | 4.095 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 950 | -309 | 1.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3048 | 2285 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3068 | 2945 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.756 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.442 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 159 | 100 | 0.370 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.550 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 653 | 245 | 0.625 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.371 | |
C3H6O | Oxetane | 18 | B1 | 90 | 4 | -85 | 20.361 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -24 | -85 | -2.534 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 680 | -2398 | 4.525 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.303 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2587 | 403 | 0.844 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -111 | -561 | -4.036 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 441 | -281 | 1.637 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 119 | -52 | 1.437 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1771 | 401 | 0.774 | |
CN | Cyano radical | 1 | Σ | 2042 | 2552 | 510 | 0.800 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2288 | 447 | 0.804 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 783 | 411 | 0.475 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 801 | 251 | 0.686 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 402 | -205 | 1.510 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -354 | -483 | -0.364 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -193 | -595 | -2.085 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3518 | 1727 | 0.509 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2790 | 940 | 0.663 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 135 | -57 | 1.420 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 659 | -373 | 1.566 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1062 | 415 | 0.609 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 500 | -407 | 1.814 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1002 | 510 | 0.491 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 84 | -36 | 1.421 | |
O3 | Ozone | 3 | B2 | 1042 | 1629 | 586 | 0.640 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1862 | 751 | 0.596 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2668 | 792 | 0.703 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2030 | 412 | 0.797 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.449 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 464 | 184 | 0.604 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1841 | 839 | 0.544 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -77 | -274 | -2.543 | |
C3 | carbon trimer | 3 | Πu | 63 | 162 | 99 | 0.391 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.471 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1577 | -606 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2182 | 581 | 0.734 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 382 | -251 | 1.657 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 550 | -235 | 1.428 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.529 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.686 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 220 | -107 | 1.486 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.323 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.295 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1054 | -355 | 1.336 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.623 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.633 | |
H2OH2O | water dimer | 12 | A" | 88 | 69 | -19 | 1.274 | |
F3- | trifluoride anion | 2 | Σu | 550 | 406 | -144 | 1.356 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -112 | 1.424 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 25 | -23 | 1.941 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 583 | 268 | 0.541 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2243 | 622 | 0.723 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 492 | -1035 | 3.102 | |
ONNO | NO dimer | 2 | A1 | 239 | 369 | 129 | 0.649 | |
ONNO | NO dimer | 3 | A1 | 135 | 332 | 198 | 0.405 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.501 |
ONNO | NO dimer | 6 | B2 | 429 | 710 | 280 | 0.605 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 600 | 194 | 0.677 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 139 | -73 | 1.523 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 593 | 213 | 0.641 |