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
MP4=FULL/cc-pVTZ
Calculated values were scaled by 0.9629.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2673 | 873 | 0.673 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 86 | -203 | 3.350 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 55 | -117 | 3.134 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.511 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2937 | 1476 | 0.498 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 280 | -113 | 1.401 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 707 | -1345 | 2.901 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 566 | -464 | 1.820 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 380 | -201 | 1.529 | |
C3H6O | Oxetane | 18 | B1 | 90 | -67 | -156 | -1.347 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 31 | -30 | 1.971 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -384 | -608 | -0.584 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 263 | -409 | 2.555 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 681 | -2397 | 4.518 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2640 | 456 | 0.827 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 246 | -204 | 1.830 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 997 | -438 | 1.439 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1786 | 1064 | 0.404 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 278 | -72 | 1.257 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 598 | -149 | 1.249 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1798 | 428 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2633 | 591 | 0.776 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2348 | 507 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 713 | 342 | 0.521 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
HCCN | cyanomethylene | 5 | Π | 129 | -369 | -498 | -0.349 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 87 | -67 | 1.771 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 179 | -223 | 2.246 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2600 | 405 | 0.844 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2586 | 795 | 0.692 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2871 | 1021 | 0.644 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.241 | |
O3 | Ozone | 3 | B2 | 1042 | 1520 | 478 | 0.686 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3205 | 1329 | 0.585 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 472 | -278 | 1.589 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2284 | 666 | 0.708 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1063 | -334 | 1.315 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 533 | -285 | 1.536 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 166 | 57 | 0.656 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 707 | 374 | 0.471 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2296 | 1294 | 0.436 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 81 | -30 | 1.372 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 759 | -198 | 1.261 | |
C3 | carbon trimer | 3 | Πu | 63 | 194 | 131 | 0.326 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1446 | 446 | 0.691 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 890 | 279 | 0.686 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 552 | 271 | 0.509 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 402 | -456 | 2.136 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1590 | -593 | 1.373 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2198 | 597 | 0.728 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1902 | 682 | 0.641 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.515 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.632 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.668 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 740 | -237 | 1.320 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.705 | |
F3- | trifluoride anion | 1 | Σg | 461 | 265 | -196 | 1.740 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.463 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 759 | -299 | 1.394 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2080 | 459 | 0.779 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -288 | 1.571 | |
ONNO | NO dimer | 1 | A1 | 1868 | 265 | -1603 | 7.055 | |
ONNO | NO dimer | 2 | A1 | 239 | 81 | -159 | 2.969 | |
ONNO | NO dimer | 5 | B2 | 1789 | -4740 | -6529 | -0.377 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 309 | -97 | 1.312 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 229 | -151 | 1.656 |