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/cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 160 | -128 | 1.801 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 140 | -32 | 1.226 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -271 | -461 | -0.702 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.355 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 862 | -289 | 1.335 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3151 | 2880 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 125 | -63 | 1.503 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 75 | 48 | 0.359 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 180 | 121 | 0.327 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 324 | -69 | 1.211 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.803 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 55 | -20 | 1.367 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1067 | -324 | 1.304 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 107 | -22 | 1.209 |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 340 | 116 | 0.659 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 201 | -47 | 1.235 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2376 | 4.382 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 67 | -15 | 1.217 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 177 | -82 | 1.462 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 773 | -223 | 1.288 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -84 | -534 | -5.327 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.269 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.663 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 358 | -98 | 1.275 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 619 | -128 | 1.206 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 436 | -92 | 1.211 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 337 | -269 | 1.797 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 450 | 216 | 0.520 |
HCCN | cyanomethylene | 5 | Π | 129 | -357 | -486 | -0.361 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.631 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -265 | -667 | -1.519 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 572 | -1219 | 3.133 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 134 | -31 | 1.231 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 520 | 160 | 0.693 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 915 | 301 | 0.671 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.285 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 728 | -375 | 1.515 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 176 | 67 | 0.620 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -153 | -350 | -1.281 | |
C3 | carbon trimer | 3 | Πu | 63 | 130 | 66 | 0.489 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 629 | 348 | 0.447 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 219 | -199 | 1.910 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1606 | -577 | 1.359 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2222 | 621 | 0.721 | |
HSSSH | trisulfane | 5 | A' | 240 | 199 | -41 | 1.206 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 680 | -147 | 1.215 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 589 | -196 | 1.334 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.492 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.633 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 360 | -87 | 1.240 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 806 | -230 | 1.285 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 489 | -111 | 1.226 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1063 | -346 | 1.325 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 498 | 190 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.617 | |
H2OH2O | water dimer | 7 | A' | 143 | 227 | 84 | 0.631 | |
H2OH2O | water dimer | 8 | A' | 103 | 166 | 63 | 0.622 | |
H2OH2O | water dimer | 11 | A" | 108 | 259 | 151 | 0.416 | |
H2OH2O | water dimer | 12 | A" | 88 | 128 | 40 | 0.689 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.484 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 69 | 21 | 0.694 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.320 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3107 | 899 | 0.711 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2397 | 776 | 0.676 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.406 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -285 | 1.561 | |
ONNO | NO dimer | 2 | A1 | 239 | 458 | 218 | 0.523 | |
ONNO | NO dimer | 3 | A1 | 135 | 374 | 239 | 0.360 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 251 | 134 | 0.467 |
ONNO | NO dimer | 6 | B2 | 429 | 806 | 377 | 0.532 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 598 | 192 | 0.678 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 569 | 189 | 0.668 |