![]() |
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/cc-pVTZ
Calculated values were scaled by 0.9551.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 224 | 79 | 0.646 |
CH3CONH2 | Acetamide | 20 | A | 259 | 128 | -131 | 2.029 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -114 | -207 | -0.813 |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 139 | -39 | 1.277 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 207 | -82 | 1.397 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -254 | -444 | -0.749 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.490 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2921 | 1460 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 123 | -65 | 1.528 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 158 | 99 | 0.374 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 189 | 59 | 0.688 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 43 | -17 | 1.380 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.378 | |
C3H6O | Oxetane | 18 | B1 | 90 | 34 | -56 | 2.649 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -21 | -82 | -2.929 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 362 | 138 | 0.620 |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -62 | -185 | -1.983 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 685 | -2394 | 4.496 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.428 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 75 | -50 | 1.664 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 258 | -192 | 1.747 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.334 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 130 | -41 | 1.314 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 589 | -158 | 1.267 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 412 | -116 | 1.280 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 417 | -189 | 1.453 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 392 | 158 | 0.597 |
HCCN | cyanomethylene | 5 | Π | 129 | -350 | -479 | -0.369 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 283 | 93 | 0.672 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 285 | -75 | 1.263 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -118 | -520 | -3.401 | |
HClO4 | perchloric acid | 12 | A" | 191 | 109 | -82 | 1.757 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 638 | -1153 | 2.809 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 894 | 280 | 0.686 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.443 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 670 | -434 | 1.647 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 57 | -139 | 3.446 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 614 | 333 | 0.457 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 277 | -141 | 1.508 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1543 | -640 | 1.415 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2134 | 533 | 0.750 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 756 | -198 | 1.262 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 567 | -218 | 1.386 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.501 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.692 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.675 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 243 | -84 | 1.346 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 355 | -92 | 1.260 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.636 | |
H2OH2O | water dimer | 11 | A" | 108 | 199 | 91 | 0.541 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.692 | |
F3- | trifluoride anion | 2 | Σu | 550 | 339 | -211 | 1.623 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 225 | -151 | 1.669 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.374 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2279 | 658 | 0.711 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 342 | -148 | 1.431 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 483 | -310 | 1.642 | |
ONNO | NO dimer | 2 | A1 | 239 | 427 | 188 | 0.560 | |
ONNO | NO dimer | 3 | A1 | 135 | 354 | 219 | 0.380 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 229 | 112 | 0.512 |
ONNO | NO dimer | 6 | B2 | 429 | 771 | 341 | 0.557 |