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
B3PW91/cc-pV(T+d)Z
Calculated values were scaled by 0.964.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.628 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.345 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.249 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 164 | -95 | 1.580 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.305 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.689 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.267 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 272 | -2727 | 11.017 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 694 | -773 | 2.114 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1404 | 687 | 0.511 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3006 | 2724 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 868 | -2172 | 3.501 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3078 | 2180 | 0.292 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 723 | -545 | 1.755 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1238 | 480 | 0.612 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 212 | -77 | 1.365 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 39 | -71 | 2.838 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 133 | -121 | 1.912 |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.273 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 653 | -162 | 1.248 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 64 | -98 | 2.520 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.263 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 112 | -74 | 1.659 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.699 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.307 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.342 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.778 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.620 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 286 | -74 | 1.260 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.459 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 1119 | -374 | 1.334 | |
NO3 | Nitrogen trioxide | 4 | E' | 360 | 215 | -145 | 1.678 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.658 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -114 | 1.436 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.611 |