Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.284 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3731 | 681 | 0.818 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2854 | 1054 | 0.631 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.379 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.350 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3140 | 2869 | 0.086 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.435 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1055 | -336 | 1.319 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1273 | 383 | 0.699 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -126 | -187 | -0.483 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2387 | 4.449 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2694 | 510 | 0.811 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 772 | -224 | 1.291 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.552 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4097 | 409 | 0.900 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 409 | 153 | 0.627 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1863 | 493 | 0.735 | |
CN | Cyano radical | 1 | Σ | 2042 | 2656 | 614 | 0.769 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2370 | 529 | 0.777 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 721 | 349 | 0.516 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3737 | 421 | 0.887 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 305 | 115 | 0.623 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -171 | -573 | -2.355 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2685 | 490 | 0.818 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3029 | 1179 | 0.611 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1279 | 449 | 0.649 | |
O3 | Ozone | 3 | B2 | 1042 | 1723 | 681 | 0.605 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2898 | 1022 | 0.647 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2434 | 816 | 0.665 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -78 | -187 | -1.399 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 431 | 151 | 0.650 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 216 | 104 | 0.517 | |
C3 | carbon trimer | 3 | Πu | 63 | -172 | -235 | -0.369 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -127 | -450 | -2.549 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 591 | 310 | 0.476 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1648 | -535 | 1.324 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2281 | 680 | 0.702 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1798 | 578 | 0.679 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3076 | 524 | 0.830 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 803 | -233 | 1.290 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 479 | -121 | 1.253 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1094 | -315 | 1.288 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.623 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.671 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.319 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3135 | 927 | 0.704 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2373 | 752 | 0.683 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 523 | -269 | 1.514 | |
ONNO | NO dimer | 3 | A1 | 135 | 280 | 146 | 0.480 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 663 | 234 | 0.647 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 770 | -240 | 1.312 |