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
B1B95/cc-pV(T+d)Z
Calculated values were scaled by 0.9573.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.332 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.355 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 99 | -27 | 1.277 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 161 | -98 | 1.605 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 291 | 91 | 0.686 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.271 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 270 | -2729 | 11.087 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 699 | -768 | 2.098 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1402 | 685 | 0.511 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3006 | 2724 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 866 | -2174 | 3.512 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3079 | 2181 | 0.292 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 735 | -533 | 1.725 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1233 | 475 | 0.615 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 208 | -81 | 1.391 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 99 | -37 | 1.375 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.341 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.728 |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 295 | 92 | 0.688 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3467 | 867 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.389 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 40 | -21 | 1.537 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 479 | -127 | 1.266 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.801 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.651 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.259 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
C3 | carbon trimer | 3 | Πu | 63 | 50 | -14 | 1.280 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 598 | 317 | 0.470 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -112 | 1.423 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.623 |