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/cc-pVDZ
Calculated values were scaled by 0.9669.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 338 | 138 | 0.591 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.299 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3546 | 496 | 0.860 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2740 | 940 | 0.657 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -272 | -560 | -1.063 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.312 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.248 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.518 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3029 | 2758 | 0.089 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.699 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 87 | -306 | 4.526 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.642 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1023 | -368 | 1.360 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 699 | -1353 | 2.935 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 558 | -472 | 1.845 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 375 | -206 | 1.549 | |
C3H6O | Oxetane | 18 | B1 | 90 | -51 | -141 | -1.753 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -465 | -689 | -0.482 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.680 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.325 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2635 | 451 | 0.829 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.364 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -218 | -668 | -2.065 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 671 | -764 | 2.138 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2514 | 1791 | 0.287 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.333 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 511 | -139 | 1.272 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1802 | 432 | 0.760 | |
CN | Cyano radical | 1 | Σ | 2042 | 2576 | 534 | 0.793 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2280 | 440 | 0.807 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 713 | 341 | 0.521 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 376 | -230 | 1.611 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 698 | 216 | 0.690 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.524 |
HCCN | cyanomethylene | 5 | Π | 129 | -437 | -566 | -0.295 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -257 | -659 | -1.565 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 737 | -185 | 1.251 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 907 | -244 | 1.269 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2520 | 729 | 0.711 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2966 | 1116 | 0.624 | |
TiF4 | Titanium tetrafluoride | 1 | A1 | 712 | 546 | -166 | 1.305 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.936 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1315 | 485 | 0.631 | |
O3 | Ozone | 3 | B2 | 1042 | 1492 | 450 | 0.698 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.283 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3494 | 1618 | 0.537 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1022 | -374 | 1.366 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 596 | -222 | 1.373 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 163 | 54 | 0.668 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 2032 | 938 | 0.538 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1299 | 967 | 0.256 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2357 | 1356 | 0.425 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 50 | -62 | 2.249 | |
C3 | carbon trimer | 3 | Πu | 63 | 190 | 126 | 0.334 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1737 | 737 | 0.576 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 291 | -158 | 1.545 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1584 | -599 | 1.378 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2192 | 591 | 0.731 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 2131 | 597 | 0.720 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 981 | -239 | 1.244 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 653 | -174 | 1.266 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.434 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.586 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.659 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.690 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 585 | -156 | 1.267 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1639 | -971 | 1.592 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 454 | -582 | 2.280 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1898 | -712 | 1.375 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1040 | -594 | 1.571 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 909 | -500 | 1.550 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 387 | -590 | 2.526 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 458 | 150 | 0.672 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.789 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 715 | -198 | 1.276 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.633 | |
H2OH2O | water dimer | 12 | A" | 88 | 70 | -18 | 1.253 | |
F3- | trifluoride anion | 1 | Σg | 461 | 305 | -156 | 1.510 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 237 | -139 | 1.585 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 673 | -385 | 1.572 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 19 | -29 | 2.585 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 540 | -154 | 1.285 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 376 | -106 | 1.281 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 242 | -77 | 1.317 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 173 | -51 | 1.297 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 308 | -104 | 1.337 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 427 | -137 | 1.322 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2993 | 785 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2062 | 441 | 0.786 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -277 | 1.538 | |
ONNO | NO dimer | 3 | A1 | 135 | 65 | -70 | 2.079 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -47 | -164 | -2.516 |
ONNO | NO dimer | 5 | B2 | 1789 | -144 | -1934 | -12.382 | |
ONNO | NO dimer | 6 | B2 | 429 | -4321 | -4750 | -0.099 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 289 | -117 | 1.403 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 201 | -179 | 1.890 |