Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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-pVTZ
Calculated values were scaled by 0.9557.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 226 | 81 | 0.641 |
CH3CONH2 | Acetamide | 20 | A | 259 | 171 | -87 | 1.509 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -124 | -217 | -0.749 |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 140 | -38 | 1.272 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -248 | -438 | -0.767 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.488 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.403 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2921 | 1460 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 196 | 66 | 0.665 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 46 | -14 | 1.306 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 205 | -52 | 1.256 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 205 | -52 | 1.256 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.563 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -25 | -86 | -2.443 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 377 | 153 | 0.595 |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -76 | -199 | -1.622 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2396 | 4.506 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.426 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 323 | -127 | 1.391 | |
CH3Li | methyl lithium | 5 | E | 1387 | 2925 | 1538 | 0.474 | |
CH3Li | methyl lithium | 6 | E | 409 | 1384 | 975 | 0.295 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 370 | 113 | 0.694 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 279 | -71 | 1.256 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.272 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 408 | -120 | 1.294 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 532 | 160 | 0.699 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 440 | -166 | 1.378 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 393 | 159 | 0.595 |
HCCN | cyanomethylene | 5 | Π | 129 | -361 | -490 | -0.357 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 282 | 92 | 0.673 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.257 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -111 | -513 | -3.632 | |
HClO4 | perchloric acid | 12 | A" | 191 | 111 | -80 | 1.714 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 639 | -1152 | 2.803 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 889 | 275 | 0.691 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 664 | -440 | 1.663 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 49 | -148 | 4.030 | |
C3 | carbon trimer | 3 | Πu | 63 | 33 | -30 | 1.907 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 614 | 333 | 0.458 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 313 | -104 | 1.333 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1544 | -639 | 1.414 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2136 | 535 | 0.750 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 637 | -172 | 1.270 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.262 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 566 | -219 | 1.386 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.497 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.693 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.675 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 229 | -98 | 1.425 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 356 | -91 | 1.257 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
H2OH2O | water dimer | 11 | A" | 108 | 156 | 48 | 0.690 | |
H2OH2O | water dimer | 12 | A" | 88 | 139 | 51 | 0.633 | |
F3- | trifluoride anion | 2 | Σu | 550 | 208 | -342 | 2.640 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 230 | -145 | 1.629 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2276 | 655 | 0.712 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 344 | -146 | 1.424 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 484 | -308 | 1.637 | |
ONNO | NO dimer | 2 | A1 | 239 | 440 | 200 | 0.544 | |
ONNO | NO dimer | 3 | A1 | 135 | 352 | 218 | 0.382 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.541 |
ONNO | NO dimer | 6 | B2 | 429 | 774 | 345 | 0.554 |