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=FULL/6-311G**
Calculated values were scaled by 0.9615.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.601 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.250 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.677 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3520 | 470 | 0.866 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2717 | 917 | 0.662 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 461 | -243 | 1.526 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.496 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 699 | -197 | 1.283 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 558 | -180 | 1.322 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -285 | -574 | -1.012 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.271 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 393 | -294 | 1.747 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.258 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.528 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.399 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3002 | 2731 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.471 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.114 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 643 | -803 | 2.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 750 | -694 | 1.925 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1432 | 706 | 0.507 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1437 | 807 | 0.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2994 | 2743 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3003 | 2801 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 118 | -2892 | 25.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 747 | -2263 | 4.029 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 964 | -295 | 1.306 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3052 | 2289 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3075 | 2952 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -148 | -541 | -2.658 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 269 | -213 | 1.792 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 697 | -1355 | 2.944 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 560 | -470 | 1.839 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 376 | -205 | 1.546 | |
C3H6O | Oxetane | 18 | B1 | 90 | -27 | -117 | -3.283 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -379 | -604 | -0.591 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.729 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 227 | -68 | 1.299 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 240 | -86 | 1.356 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.414 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2646 | 462 | 0.825 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 733 | -263 | 1.359 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -94 | -544 | -4.763 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 241 | -96 | 1.401 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 800 | -634 | 1.792 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2100 | 1378 | 0.344 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 381 | 124 | 0.673 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 280 | -70 | 1.249 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 521 | -129 | 1.248 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1786 | 416 | 0.767 | |
CN | Cyano radical | 1 | Σ | 2042 | 2587 | 545 | 0.789 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2297 | 457 | 0.801 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 749 | 378 | 0.496 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 409 | -197 | 1.482 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 692 | 210 | 0.697 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 445 | 211 | 0.526 |
HCCN | cyanomethylene | 5 | Π | 129 | -391 | -520 | -0.329 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 304 | 114 | 0.625 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 99 | -54 | 1.544 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -146 | -548 | -2.747 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 720 | -202 | 1.281 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2573 | 783 | 0.696 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2963 | 1113 | 0.624 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1192 | 362 | 0.696 | |
O3 | Ozone | 3 | B2 | 1042 | 1515 | 473 | 0.688 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 330 | -88 | 1.266 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3422 | 1546 | 0.548 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1009 | -388 | 1.385 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 955 | 622 | 0.348 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2216 | 1215 | 0.452 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -25 | -137 | -4.456 | |
C3 | carbon trimer | 3 | Πu | 63 | 178 | 114 | 0.357 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1661 | 661 | 0.602 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 516 | 235 | 0.545 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2253 | 1299 | 0.423 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 330 | -119 | 1.361 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1609 | -574 | 1.357 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2226 | 625 | 0.719 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 993 | 803 | 0.191 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5720 | 4500 | 0.213 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 537 | -133 | 1.248 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 555 | -230 | 1.414 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.497 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.662 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.682 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 249 | -78 | 1.314 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 586 | -155 | 1.265 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1635 | -975 | 1.596 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 462 | -574 | 2.241 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1878 | -732 | 1.390 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1055 | -579 | 1.549 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 906 | -503 | 1.555 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 570 | -407 | 1.713 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 449 | 141 | 0.686 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.755 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.694 | |
F3- | trifluoride anion | 1 | Σg | 461 | 249 | -212 | 1.853 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.453 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 682 | -376 | 1.552 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 33 | -15 | 1.472 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 506 | -188 | 1.370 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 359 | -123 | 1.344 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 226 | -93 | 1.412 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 162 | -62 | 1.386 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 294 | -118 | 1.400 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 430 | -134 | 1.312 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2060 | 439 | 0.787 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 529 | -263 | 1.498 | |
ONNO | NO dimer | 1 | A1 | 1868 | 270 | -1598 | 6.908 | |
ONNO | NO dimer | 2 | A1 | 239 | 73 | -166 | 3.272 | |
ONNO | NO dimer | 5 | B2 | 1789 | -4560 | -6349 | -0.392 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 320 | -83 | 1.260 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 291 | -86 | 1.297 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 295 | -111 | 1.376 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 185 | -195 | 2.053 |