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/TZVP
Calculated values were scaled by 0.9462.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -241 | -431 | -0.788 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.510 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.414 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2900 | 1439 | 0.504 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2974 | 2703 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 124 | -64 | 1.518 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.739 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.393 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 35 | -26 | 1.746 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 388 | 164 | 0.578 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.534 | |
CH3F | Methyl fluoride | 5 | E | 1467 | 2989 | 1522 | 0.491 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 166 | -93 | 1.561 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.351 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 79 | -46 | 1.584 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 260 | -190 | 1.733 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 550 | -173 | 1.314 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 400 | 144 | 0.641 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.326 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.691 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.351 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 127 | -44 | 1.352 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.277 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 412 | -116 | 1.280 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 544 | 173 | 0.683 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 414 | -192 | 1.465 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 385 | 151 | 0.607 |
HCCN | cyanomethylene | 5 | Π | 129 | -359 | -488 | -0.359 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 483 | -132 | 1.273 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 361 | -108 | 1.299 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 282 | 92 | 0.674 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -147 | -549 | -2.735 | |
HClO4 | perchloric acid | 12 | A" | 191 | 149 | -42 | 1.286 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 614 | -1177 | 2.917 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.300 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 44 | -28 | 1.621 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 661 | -443 | 1.669 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -131 | -328 | -1.497 | |
C3 | carbon trimer | 3 | Πu | 63 | 119 | 55 | 0.535 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 591 | 310 | 0.475 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 259 | -159 | 1.614 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1539 | -644 | 1.419 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2129 | 528 | 0.752 | |
HSSSH | trisulfane | 5 | A' | 240 | 186 | -54 | 1.293 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 706 | -248 | 1.352 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 627 | -182 | 1.291 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 560 | -225 | 1.401 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.530 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.694 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.679 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 347 | -100 | 1.288 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.274 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.366 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 348 | -111 | 1.319 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.648 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.681 | |
H2OH2O | water dimer | 11 | A" | 108 | 195 | 87 | 0.553 | |
H2OH2O | water dimer | 12 | A" | 88 | 144 | 56 | 0.610 | |
F3- | trifluoride anion | 2 | Σu | 550 | 285 | -265 | 1.930 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -141 | 1.604 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 12 | -36 | 4.071 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 304 | -185 | 1.609 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2939 | 731 | 0.751 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2265 | 644 | 0.716 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.438 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 486 | -306 | 1.631 | |
ONNO | NO dimer | 2 | A1 | 239 | 420 | 181 | 0.570 | |
ONNO | NO dimer | 3 | A1 | 135 | 343 | 208 | 0.392 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 215 | 98 | 0.544 |
ONNO | NO dimer | 6 | B2 | 429 | 761 | 332 | 0.564 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 144 | 44 | 0.696 |