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
MP3=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 | 0.681 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 818 | 246 | 0.699 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3509 | 459 | 0.869 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2722 | 922 | 0.661 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 433 | -1009 | 3.330 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 864 | -287 | 1.331 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3159 | 2888 | 0.086 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1072 | -319 | 1.298 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1303 | 413 | 0.683 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -59 | -120 | -1.028 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 706 | -2373 | 4.359 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2727 | 543 | 0.801 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 340 | -110 | 1.323 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4161 | 473 | 0.886 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 435 | 179 | 0.589 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1869 | 499 | 0.733 | |
CN | Cyano radical | 1 | Σ | 2042 | 2708 | 665 | 0.754 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3791 | 475 | 0.875 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 142 | -260 | 2.828 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2714 | 519 | 0.809 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2886 | 1036 | 0.641 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.702 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2526 | 650 | 0.743 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 443 | 163 | 0.633 | |
C3 | carbon trimer | 3 | Πu | 63 | 94 | 31 | 0.672 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 621 | 340 | 0.452 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1652 | -531 | 1.322 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2285 | 684 | 0.701 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3156 | 604 | 0.809 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 625 | 385 | 0.384 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 830 | -206 | 1.248 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 498 | -102 | 1.206 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1103 | -306 | 1.277 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 521 | 213 | 0.592 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 322 | -170 | 1.526 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 424 | -116 | 1.272 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3147 | 939 | 0.702 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2409 | 788 | 0.673 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 520 | -273 | 1.524 | |
ONNO | NO dimer | 3 | A1 | 135 | 280 | 145 | 0.481 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.482 |
ONNO | NO dimer | 6 | B2 | 429 | 706 | 277 | 0.608 |