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
B3LYP/cc-pV(T+d)Z
Calculated values were scaled by 0.9654.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.623 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.286 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.357 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 75 | -18 | 1.248 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.689 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 22 | -55 | 3.478 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.283 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 269 | -2730 | 11.153 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 676 | -791 | 2.169 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1412 | 695 | 0.508 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3010 | 2728 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 870 | -2170 | 3.495 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3082 | 2184 | 0.291 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 694 | -574 | 1.828 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1243 | 485 | 0.610 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 206 | -82 | 1.399 |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.301 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 44 | -66 | 2.524 |
C6H5NO2 | Nitrobenzene | 2 | A1 | 3080 | 1575 | -1505 | 1.956 | |
C6H5NO2 | Nitrobenzene | 3 | A1 | 3050 | 1464 | -1586 | 2.083 | |
C6H5NO2 | Nitrobenzene | 5 | A1 | 1480 | 1157 | -323 | 1.279 | |
C6H5NO2 | Nitrobenzene | 6 | A1 | 1348 | 1080 | -268 | 1.248 | |
C6H5NO2 | Nitrobenzene | 10 | A1 | 1002 | 673 | -329 | 1.489 | |
C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 382 | -469 | 2.230 | |
C6H5NO2 | Nitrobenzene | 14 | A2 | 975 | 406 | -569 | 2.401 | |
C6H5NO2 | Nitrobenzene | 15 | A2 | 838 | 52 | -786 | 16.153 | |
C6H5NO2 | Nitrobenzene | 18 | B1 | 998 | 791 | -207 | 1.262 | |
C6H5NO2 | Nitrobenzene | 19 | B1 | 936 | 700 | -236 | 1.337 | |
C6H5NO2 | Nitrobenzene | 21 | B1 | 704 | 433 | -271 | 1.625 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 164 | -511 | 4.124 | |
C6H5NO2 | Nitrobenzene | 25 | B2 | 3080 | 1599 | -1481 | 1.926 | |
C6H5NO2 | Nitrobenzene | 26 | B2 | 3080 | 1537 | -1543 | 2.004 | |
C6H5NO2 | Nitrobenzene | 32 | B2 | 1162 | 607 | -555 | 1.915 | |
C6H5NO2 | Nitrobenzene | 33 | B2 | 1069 | 508 | -561 | 2.105 | |
C6H5NO2 | Nitrobenzene | 34 | B2 | 613 | 249 | -364 | 2.463 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.961 |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 300 | 97 | 0.678 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3463 | 863 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.259 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 649 | -166 | 1.255 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 62 | -100 | 2.595 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.256 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.297 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.375 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 138 | -36 | 1.256 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.576 |
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 | 150 | -114 | 1.765 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.555 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.267 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.459 |
C3 | carbon trimer | 3 | Πu | 63 | 101 | 37 | 0.629 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.488 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 311 | -102 | 1.329 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 112 | -90 | 1.806 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.453 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 489 | -303 | 1.620 |