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
CCSD=FULL/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.682 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 433 | -1009 | 3.332 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 863 | -288 | 1.333 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3132 | 2861 | 0.087 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1067 | -324 | 1.304 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1298 | 408 | 0.686 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -52 | -113 | -1.169 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 704 | -2375 | 4.373 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 303 | -147 | 1.486 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4099 | 411 | 0.900 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 428 | 172 | 0.599 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 146 | -256 | 2.749 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 694 | -338 | 1.487 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1105 | 458 | 0.585 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 529 | -378 | 1.714 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1018 | 526 | 0.483 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.718 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 815 | -289 | 1.355 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 419 | 139 | 0.668 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 155 | -41 | 1.264 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 624 | 343 | 0.450 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1637 | -546 | 1.333 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2265 | 664 | 0.707 | |
Br3- | tribromide anion | 2 | Σu | 214 | 158 | -56 | 1.352 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3143 | 591 | 0.812 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 673 | -137 | 1.203 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 518 | 210 | 0.594 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 319 | -173 | 1.541 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3240 | 435 | 0.866 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 421 | -119 | 1.282 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3126 | 918 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2339 | 718 | 0.693 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.544 | |
ONNO | NO dimer | 2 | A1 | 239 | 374 | 135 | 0.640 | |
ONNO | NO dimer | 3 | A1 | 135 | 342 | 208 | 0.393 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 220 | 103 | 0.532 |
ONNO | NO dimer | 6 | B2 | 429 | 765 | 336 | 0.561 |