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/aug-cc-pVDZ
Calculated values were scaled by 0.9769.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.656 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.354 | |
C2H2 | Acetylene | 4 | Πg | 612 | 353 | -259 | 1.732 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 669 | -168 | 1.251 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3575 | 525 | 0.853 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2751 | 951 | 0.654 | |
CH3CCH | propyne | 10 | E | 328 | 242 | -86 | 1.357 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 65 | -224 | 4.473 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 138 | -34 | 1.245 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.511 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3029 | 2758 | 0.089 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.772 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 265 | -128 | 1.483 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.571 | |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 121 | -28 | 1.232 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -648 | -1130 | -0.744 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 476 | -154 | 1.324 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 110 | -121 | 2.106 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 980 | -411 | 1.419 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 681 | -1371 | 3.012 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 542 | -488 | 1.902 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 369 | -212 | 1.576 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 62 | -28 | 1.447 | |
C3H6O | Oxetane | 12 | A2 | 986 | 800 | -186 | 1.233 | |
C3H6O | Oxetane | 18 | B1 | 90 | -93 | -183 | -0.968 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 974 | -254 | 1.261 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -111 | -172 | -0.549 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -399 | -623 | -0.562 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 649 | -2430 | 4.744 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.423 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.328 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2641 | 457 | 0.827 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 239 | -211 | 1.883 | |
CH2ClCCCl | 1,3-dichloropropyne | 8 | A' | 424 | 345 | -79 | 1.231 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 213 | -124 | 1.579 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 798 | -637 | 1.798 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.290 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 528 | -122 | 1.230 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1811 | 441 | 0.757 | |
CN | Cyano radical | 1 | Σ | 2042 | 2589 | 547 | 0.789 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 382 | -123 | 1.321 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2299 | 459 | 0.800 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 663 | 291 | 0.561 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -123 | 1.255 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
HCCN | cyanomethylene | 5 | Π | 129 | -489 | -618 | -0.264 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -178 | -580 | -2.259 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 303 | -70 | 1.231 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 903 | -249 | 1.276 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1079 | -283 | 1.262 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2403 | 612 | 0.745 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3004 | 1154 | 0.616 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 296 | -82 | 1.275 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 248 | -80 | 1.325 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 353 | -89 | 1.253 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1326 | 496 | 0.626 | |
O3 | Ozone | 3 | B2 | 1042 | 1492 | 450 | 0.698 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.251 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3538 | 1662 | 0.530 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1036 | -360 | 1.348 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 59 | -50 | 1.836 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 591 | -164 | 1.277 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 2067 | 1734 | 0.161 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2361 | 1359 | 0.424 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1455 | 422 | 0.710 | |
C3 | carbon trimer | 3 | Πu | 63 | -22 | -86 | -2.845 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1611 | 611 | 0.621 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -168 | -491 | -1.919 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 122 | -38 | 1.312 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1585 | -598 | 1.377 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2192 | 591 | 0.730 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 876 | 603 | 0.312 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.242 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 978 | -242 | 1.247 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 661 | -166 | 1.251 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.426 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.491 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.680 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.693 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 280 | -86 | 1.306 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 362 | -85 | 1.236 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.349 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 633 | -344 | 1.543 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 449 | 141 | 0.686 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 268 | -224 | 1.838 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 711 | -202 | 1.284 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.697 | |
F3- | trifluoride anion | 1 | Σg | 461 | 309 | -152 | 1.494 | |
F3- | trifluoride anion | 2 | Σu | 550 | -1217 | -1767 | -0.452 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.495 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 669 | -389 | 1.582 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.605 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 537 | -157 | 1.293 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 368 | -114 | 1.308 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 224 | -95 | 1.422 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 160 | -64 | 1.399 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 395 | -104 | 1.265 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 282 | -130 | 1.463 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 423 | -141 | 1.332 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3010 | 802 | 0.734 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2057 | 436 | 0.788 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.554 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 306 | -89 | 1.292 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 35 | -345 | 10.973 |