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/cc-pVDZ
Calculated values were scaled by 0.9567.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.288 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 171 | 87 | 0.492 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3519 | 469 | 0.867 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2717 | 917 | 0.662 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -259 | -547 | -1.116 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.283 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.272 | |
C10H8 | naphthalene | 27 | B2g | 770 | 594 | -176 | 1.296 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.516 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.397 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.454 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 245 | -2715 | 12.098 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 651 | -795 | 2.222 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 754 | -690 | 1.916 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1425 | 699 | 0.509 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1432 | 802 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2997 | 2746 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3005 | 2803 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.985 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 736 | -2274 | 4.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 947 | -312 | 1.330 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3057 | 2294 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3079 | 2956 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.761 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 69 | 42 | 0.394 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.369 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 191 | -202 | 2.059 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.637 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 172 | -82 | 1.479 |
CH2NN | diazomethane | 6 | B1 | 406 | 290 | -116 | 1.402 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 730 | 322 | 0.559 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 126 | -114 | 1.910 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
C3H6O | Oxetane | 18 | B1 | 90 | 42 | -47 | 2.121 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 42 | -19 | 1.469 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -21 | -246 | -10.435 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2409 | 4.600 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.324 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 92 | -25 | 1.266 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2608 | 424 | 0.837 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -162 | -612 | -2.784 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.282 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.681 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.350 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 117 | -54 | 1.466 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1780 | 410 | 0.770 | |
CN | Cyano radical | 1 | Σ | 2042 | 2529 | 486 | 0.808 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 728 | 357 | 0.510 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 382 | -225 | 1.588 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 427 | 193 | 0.548 |
HCCN | cyanomethylene | 5 | Π | 129 | -407 | -535 | -0.317 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -236 | -638 | -1.700 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3092 | 1301 | 0.579 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2929 | 1079 | 0.632 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 952 | -258 | 1.271 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.908 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1235 | 405 | 0.672 | |
O3 | Ozone | 3 | B2 | 1042 | 1650 | 608 | 0.632 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.257 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2917 | 1041 | 0.643 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 3201 | 1883 | 0.412 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -936 | -1686 | -0.802 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 8595 | 6977 | 0.188 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 146 | 83 | 0.432 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 416 | 136 | 0.673 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1886 | 884 | 0.531 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -225 | -422 | -0.871 | |
C3 | carbon trimer | 3 | Πu | 63 | 128 | 64 | 0.496 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 917 | 306 | 0.666 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.484 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 387 | -471 | 2.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2150 | 929 | 0.568 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 654 | -173 | 1.265 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.453 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.593 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.673 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 242 | -85 | 1.349 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.657 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -142 | 1.611 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.366 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.370 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2237 | 616 | 0.725 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 500 | -1027 | 3.052 | |
ONNO | NO dimer | 2 | A1 | 239 | 358 | 118 | 0.669 | |
ONNO | NO dimer | 3 | A1 | 135 | 325 | 190 | 0.414 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.495 |
ONNO | NO dimer | 6 | B2 | 429 | 687 | 258 | 0.625 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 723 | -287 | 1.397 |