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/6-311+G(3df,2p)
Calculated values were scaled by 0.9431.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.557 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.422 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2943 | 2672 | 0.092 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -68 | -129 | -0.901 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.687 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 267 | -183 | 1.685 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 368 | 111 | 0.698 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 87 | -315 | 4.638 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 651 | -381 | 1.585 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1040 | 393 | 0.622 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 496 | -411 | 1.829 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 956 | 464 | 0.515 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.931 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 756 | -348 | 1.460 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 122 | -74 | 1.610 | |
C3 | carbon trimer | 3 | Πu | 63 | 34 | -29 | 1.858 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 802 | 496 | 0.381 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1539 | -644 | 1.419 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2129 | 528 | 0.752 | |
Br3- | tribromide anion | 2 | Σu | 214 | 151 | -63 | 1.415 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.641 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.370 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2938 | 730 | 0.752 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 484 | -1043 | 3.157 | |
ONNO | NO dimer | 2 | A1 | 239 | 352 | 113 | 0.680 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 205 | 88 | 0.570 |
ONNO | NO dimer | 6 | B2 | 429 | 718 | 289 | 0.598 |