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
QCISD(TQ)/6-31G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 328 | -284 | 1.864 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2335 | 1575 | 0.325 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 432 | -1010 | 3.335 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 864 | -287 | 1.333 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3122 | 2851 | 0.087 | |
C3H6O | Oxetane | 18 | B1 | 90 | -71 | -161 | -1.267 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -240 | -464 | -0.935 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 541 | -109 | 1.203 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 219 | -153 | 1.697 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 433 | -174 | 1.401 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 741 | 259 | 0.650 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.521 |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.280 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.684 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2726 | 1724 | 0.367 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 81 | -30 | 1.370 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 695 | -338 | 1.485 | |
C3 | carbon trimer | 3 | Πu | 63 | 12 | -51 | 5.204 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 562 | 281 | 0.500 | |
SiH3 | Silyl radical | 4 | E | 922 | 2264 | 1342 | 0.407 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1642 | -541 | 1.329 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2271 | 670 | 0.705 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 364 | -95 | 1.260 | |
H2OH2O | water dimer | 7 | A' | 143 | 205 | 62 | 0.696 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.675 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 188 | 71 | 0.623 |