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
mPW1PW91/cc-pV(T+d)Z
Calculated values were scaled by 0.9579.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.633 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.299 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.362 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 159 | -100 | 1.626 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.690 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 24 | -53 | 3.239 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.262 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 273 | -2726 | 10.973 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 699 | -768 | 2.098 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1403 | 686 | 0.511 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3003 | 2721 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 869 | -2171 | 3.499 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3076 | 2178 | 0.292 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 734 | -534 | 1.727 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1238 | 480 | 0.612 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 209 | -80 | 1.382 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 46 | -64 | 2.370 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.843 |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.272 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.497 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.254 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 137 | -163 | 2.193 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 349 | -107 | 1.306 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 125 | -45 | 1.360 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.797 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.702 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.254 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.458 |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.645 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -112 | 1.428 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.569 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.613 |