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
M06-2X/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2I2 | Diiodomethane | 3 | A1 | 704 | 511 | -193 | 1.377 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.344 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 738 | -158 | 1.214 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 433 | -1009 | 3.327 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 860 | -291 | 1.338 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3060 | 1599 | 0.477 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3139 | 2868 | 0.086 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 45 | -15 | 1.325 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 31 | -30 | 1.993 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 406 | 182 | 0.552 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 716 | -2363 | 4.298 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 295 | -155 | 1.525 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4089 | 402 | 0.902 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 392 | 135 | 0.655 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 616 | -131 | 1.213 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 433 | -95 | 1.218 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 438 | -169 | 1.385 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -100 | -502 | -4.037 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.147 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 701 | -403 | 1.574 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 95 | -101 | 2.068 | |
C3 | carbon trimer | 3 | Πu | 63 | 96 | 32 | 0.663 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 649 | 368 | 0.433 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 623 | 269 | 0.569 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1632 | -551 | 1.337 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2259 | 658 | 0.709 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 624 | 384 | 0.384 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 819 | -217 | 1.264 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 496 | -104 | 1.210 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1086 | -323 | 1.298 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 516 | 208 | 0.597 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.560 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.307 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3103 | 895 | 0.712 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2384 | 763 | 0.680 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 360 | -130 | 1.362 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.569 | |
ONNO | NO dimer | 2 | A1 | 239 | 450 | 210 | 0.532 | |
ONNO | NO dimer | 3 | A1 | 135 | 368 | 233 | 0.366 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.505 |
ONNO | NO dimer | 6 | B2 | 429 | 811 | 382 | 0.529 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 536 | 320 | 0.403 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 256 | -214 | 1.835 |