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
M06-2X/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.619 |
CHCl3 | Chloroform | 5 | E | 774 | 1286 | 512 | 0.602 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 113 | -32 | 1.284 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 502 | -202 | 1.403 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.334 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 745 | -151 | 1.202 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 602 | -136 | 1.225 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 202 | -87 | 1.433 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -240 | -430 | -0.793 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 433 | -1009 | 3.327 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 861 | -290 | 1.337 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3068 | 1607 | 0.476 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3145 | 2874 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 131 | -57 | 1.439 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 67 | 40 | 0.401 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 157 | 98 | 0.376 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 14 | -46 | 4.206 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1061 | -330 | 1.311 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1288 | 398 | 0.691 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 106 | -23 | 1.218 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 50 | -11 | 1.229 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 368 | 144 | 0.609 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 712 | -2367 | 4.326 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 184 | -75 | 1.404 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 776 | -220 | 1.283 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 83 | -42 | 1.503 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 81 | -369 | 5.569 | |
CH3Li | methyl lithium | 5 | E | 1387 | 3050 | 1663 | 0.455 | |
CH3Li | methyl lithium | 6 | E | 409 | 1490 | 1081 | 0.274 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 414 | 158 | 0.620 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.658 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.294 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 137 | -34 | 1.248 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 619 | -128 | 1.207 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 422 | -106 | 1.251 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 361 | -245 | 1.678 |
CH2 | Methylene | 1 | A1 | 2806 | 3212 | 406 | 0.873 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 700 | 218 | 0.689 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 438 | 204 | 0.534 |
HCCN | cyanomethylene | 5 | Π | 129 | -396 | -525 | -0.326 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 303 | 113 | 0.626 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -253 | -655 | -1.591 | |
HClO4 | perchloric acid | 12 | A" | 191 | 147 | -44 | 1.303 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 593 | -1197 | 3.018 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 523 | 163 | 0.688 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 911 | 297 | 0.674 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.543 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 512 | -104 | 1.203 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 717 | -387 | 1.540 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -48 | -244 | -4.095 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 28 | 0.690 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 615 | 334 | 0.457 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 597 | 243 | 0.592 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 209 | -208 | 1.997 |
SiH3Cl | chlorosilane | 5 | E | 954 | 2333 | 1379 | 0.409 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1633 | -550 | 1.337 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2260 | 659 | 0.709 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.240 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 697 | -258 | 1.370 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 665 | -144 | 1.216 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 591 | -194 | 1.327 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 234 | -325 | 2.390 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.624 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 370 | 134 | 0.638 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 264 | -63 | 1.239 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 815 | -221 | 1.271 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 497 | -103 | 1.208 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1095 | -314 | 1.287 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.629 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 311 | -181 | 1.584 | |
H2OH2O | water dimer | 6 | A' | 311 | 465 | 154 | 0.668 | |
H2OH2O | water dimer | 7 | A' | 143 | 250 | 107 | 0.573 | |
H2OH2O | water dimer | 11 | A" | 108 | 241 | 133 | 0.449 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 283 | -93 | 1.327 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 74 | 26 | 0.646 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.307 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 385 | -104 | 1.271 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3114 | 906 | 0.709 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2393 | 772 | 0.677 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 358 | -132 | 1.368 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 517 | -275 | 1.532 | |
ONNO | NO dimer | 2 | A1 | 239 | 433 | 193 | 0.553 | |
ONNO | NO dimer | 3 | A1 | 135 | 363 | 229 | 0.370 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.475 |
ONNO | NO dimer | 6 | B2 | 429 | 801 | 371 | 0.536 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 589 | 183 | 0.689 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 557 | 177 | 0.682 |