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
B1B95/CEP-31G*
Calculated values were scaled by 0.9572.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.335 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.339 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 117 | -142 | 2.209 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.606 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 26 | -51 | 2.959 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.321 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 106 | -183 | 2.722 |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.289 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 37 | -73 | 3.007 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 201 | 71 | 0.647 |
C4H8S | Thiophene, tetrahydro- | 5 | A | 1464 | 2964 | 1500 | 0.494 | |
C4H8S | Thiophene, tetrahydro- | 6 | A | 1441 | 2964 | 1523 | 0.486 | |
C4H8S | Thiophene, tetrahydro- | 7 | A | 1321 | 2954 | 1633 | 0.447 | |
C4H8S | Thiophene, tetrahydro- | 8 | A | 1276 | 2949 | 1673 | 0.433 | |
C4H8S | Thiophene, tetrahydro- | 12 | A | 888 | 1410 | 522 | 0.630 | |
C4H8S | Thiophene, tetrahydro- | 13 | A | 829 | 1300 | 471 | 0.638 | |
C4H8S | Thiophene, tetrahydro- | 14 | A | 822 | 1268 | 446 | 0.648 | |
C4H8S | Thiophene, tetrahydro- | 15 | A | 678 | 1247 | 569 | 0.544 | |
C4H8S | Thiophene, tetrahydro- | 16 | A | 472 | 1221 | 749 | 0.387 | |
C4H8S | Thiophene, tetrahydro- | 17 | A | 290 | 1174 | 884 | 0.247 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 188 | -66 | 1.349 |
C5H8 | Spiropentane | 8 | A2 | 919 | 687 | -232 | 1.337 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 246 | -82 | 1.336 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 645 | -170 | 1.263 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 62 | -100 | 2.599 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 289 | -82 | 1.282 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 181 | 120 | 0.337 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 278 | 141 | 0.492 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 176 | -51 | 1.291 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.610 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 18 | -252 | 14.611 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 131 | -39 | 1.301 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.654 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.361 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 58 | -470 | 9.117 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 432 | -174 | 1.403 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 442 | 208 | 0.530 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 856 | -280 | 1.328 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 162 | -102 | 1.629 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.371 |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 152 | -178 | 2.167 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.270 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.259 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 128 | 65 | 0.494 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 1153 | -339 | 1.294 | |
NO3 | Nitrogen trioxide | 4 | E' | 360 | 206 | -154 | 1.746 | |
C3 | carbon trimer | 3 | Πu | 63 | 272 | 208 | 0.233 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 503 | 180 | 0.643 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 282 | -132 | 1.469 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 93 | -108 | 2.154 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 72 | 24 | 0.667 |