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/aug-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 | 290 | 90 | 0.689 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -271 | -461 | -0.700 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 431 | -1011 | 3.346 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 857 | -294 | 1.343 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3064 | 1603 | 0.477 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3147 | 2876 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 122 | -67 | 1.547 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.541 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 185 | -297 | 2.612 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1059 | -332 | 1.313 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 104 | -25 | 1.238 |
C3H6O | Oxetane | 12 | A2 | 986 | 821 | -165 | 1.201 | |
C3H6O | Oxetane | 18 | B1 | 90 | 58 | -32 | 1.541 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -76 | -137 | -0.799 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 342 | 118 | 0.655 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 204 | -44 | 1.215 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 706 | -2373 | 4.364 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 63 | -19 | 1.306 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.424 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 776 | -220 | 1.284 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 331 | -119 | 1.358 | |
CH2ClCCCl | 1,3-dichloropropyne | 10 | A' | 89 | 67 | -22 | 1.335 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4088 | 401 | 0.902 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 283 | -67 | 1.239 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 129 | -28 | 1.212 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 622 | -125 | 1.201 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 469 | -138 | 1.293 |
CH2 | Methylene | 1 | A1 | 2806 | 3210 | 404 | 0.874 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
HCCN | cyanomethylene | 5 | Π | 129 | -412 | -541 | -0.313 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -91 | -493 | -4.396 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.266 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 580 | -1211 | 3.090 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 529 | 169 | 0.681 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 907 | 293 | 0.677 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 711 | -392 | 1.552 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 169 | 57 | 0.661 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -184 | -381 | -1.065 | |
C3 | carbon trimer | 3 | Πu | 63 | -138 | -201 | -0.460 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 265 | -58 | 1.220 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 628 | 347 | 0.447 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 245 | -173 | 1.704 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1605 | -578 | 1.360 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2221 | 620 | 0.721 | |
HSSSH | trisulfane | 5 | A' | 240 | 199 | -41 | 1.207 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3012 | 460 | 0.847 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 655 | -154 | 1.235 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 678 | -149 | 1.220 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 590 | -195 | 1.331 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 235 | -324 | 2.377 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.586 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 377 | 141 | 0.626 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 268 | -59 | 1.220 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 355 | -92 | 1.260 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 807 | -229 | 1.283 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 492 | -108 | 1.220 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1070 | -339 | 1.317 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.644 | |
H2OH2O | water dimer | 7 | A' | 143 | 213 | 70 | 0.672 | |
H2OH2O | water dimer | 8 | A' | 103 | 168 | 65 | 0.615 | |
H2OH2O | water dimer | 11 | A" | 108 | 214 | 106 | 0.506 | |
H2OH2O | water dimer | 12 | A" | 88 | 183 | 95 | 0.482 | |
F3- | trifluoride anion | 2 | Σu | 550 | 252 | -298 | 2.182 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 238 | -137 | 1.575 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 70 | 22 | 0.687 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 408 | -132 | 1.324 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2382 | 761 | 0.681 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 356 | -134 | 1.375 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -285 | 1.562 | |
ONNO | NO dimer | 2 | A1 | 239 | 457 | 218 | 0.523 | |
ONNO | NO dimer | 3 | A1 | 135 | 360 | 226 | 0.373 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.530 |
ONNO | NO dimer | 6 | B2 | 429 | 807 | 378 | 0.532 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 69 | -31 | 1.450 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 607 | 201 | 0.669 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.257 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 543 | 163 | 0.699 |