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/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 | 288 | 88 | 0.694 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3573 | 523 | 0.854 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2774 | 974 | 0.649 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.457 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 428 | -1014 | 3.373 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 854 | -297 | 1.348 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3120 | 2849 | 0.087 | |
C5H8 | Bicyclo[1.1.1]pentane | 3 | A1' | 1509 | 3050 | 1541 | 0.495 | |
C5H8 | Bicyclo[1.1.1]pentane | 4 | A1' | 1107 | 1552 | 445 | 0.713 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1043 | -348 | 1.333 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1279 | 389 | 0.696 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 553 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 317 | -133 | 1.420 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1536 | 813 | 0.470 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 425 | 169 | 0.603 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1861 | 491 | 0.736 | |
CN | Cyano radical | 1 | Σ | 2042 | 2720 | 678 | 0.751 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 127 | -275 | 3.173 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2693 | 497 | 0.815 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2977 | 1127 | 0.621 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 39 | -33 | 1.824 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3293 | 1417 | 0.570 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 602 | 269 | 0.553 | |
C3 | carbon trimer | 3 | Πu | 63 | 184 | 121 | 0.344 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1640 | -543 | 1.331 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2268 | 667 | 0.706 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3085 | 533 | 0.827 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 749 | -228 | 1.304 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 497 | 189 | 0.620 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.650 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 414 | -126 | 1.304 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3094 | 886 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2148 | 527 | 0.755 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 15649 | 14122 | 0.098 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | -7162 | -7954 | -0.111 |