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
MP2=FULL/cc-pVQZ
Calculated values were scaled by 0.9571.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.698 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -179 | -263 | -0.471 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3504 | 455 | 0.870 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2704 | 904 | 0.666 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 189 | -100 | 1.531 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.503 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.390 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2951 | 1490 | 0.495 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3039 | 2768 | 0.089 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -271 | -496 | -0.826 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.568 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2762 | 578 | 0.791 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 293 | -157 | 1.534 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1825 | 455 | 0.751 | |
CN | Cyano radical | 1 | Σ | 2042 | 2796 | 753 | 0.731 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2436 | 595 | 0.756 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 785 | 413 | 0.473 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.566 |
HCCN | cyanomethylene | 5 | Π | 129 | -458 | -587 | -0.282 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 145 | -257 | 2.777 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2722 | 527 | 0.806 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1478 | -394 | 1.267 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3117 | 1267 | 0.594 | |
O3 | Ozone | 3 | B2 | 1042 | 2100 | 1058 | 0.496 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3023 | 1147 | 0.620 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 46787 | 45169 | 0.035 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 164 | 55 | 0.664 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 422 | 142 | 0.663 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 555 | 222 | 0.600 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1984 | 982 | 0.505 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2588 | 1555 | 0.399 | |
C3 | carbon trimer | 3 | Πu | 63 | 169 | 105 | 0.376 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 845 | 336 | 0.602 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1082 | 471 | 0.565 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 421 | -545 | 2.296 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1201 | 361 | 0.699 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 584 | -201 | 1.345 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.529 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 414 | -248 | 1.598 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 357 | 121 | 0.660 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 788 | -248 | 1.315 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.670 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2368 | 447 | 0.811 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.692 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 238 | 81 | 0.662 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -110 | 1.412 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.347 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3001 | 793 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2103 | 482 | 0.771 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -277 | 1.538 | |
ONNO | NO dimer | 3 | A1 | 135 | 327 | 192 | 0.412 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 278 | 161 | 0.420 |
ONNO | NO dimer | 6 | B2 | 429 | 624 | 194 | 0.688 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 167 | -133 | 1.801 |