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
B2PLYP=FULL/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 289 | 89 | 0.691 |
CH3CHO+ | acetaldehyde cation | 5 | A' | 1428 | 2840 | 1412 | 0.503 | |
CH3CHO+ | acetaldehyde cation | 14 | A" | 742 | 371 | -371 | 2.001 | |
C4H4Se | selenophene | 15 | B2 | 3120 | 782 | -2338 | 3.989 | |
C4H4Se | selenophene | 16 | B2 | 3052 | 722 | -2330 | 4.227 | |
C4H4Se | selenophene | 17 | B2 | 1514 | 695 | -819 | 2.178 | |
C4H4Se | selenophene | 18 | B2 | 1248 | 642 | -606 | 1.945 | |
C4H4Se | selenophene | 20 | B2 | 825 | 465 | -360 | 1.773 | |
C4H4Se | selenophene | 21 | B2 | 625 | 411 | -214 | 1.521 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 40 | -21 | 1.522 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 24 | -200 | 9.211 |
CH3Li | methyl lithium | 5 | E | 1387 | 3047 | 1660 | 0.455 | |
CH3Li | methyl lithium | 6 | E | 409 | 1458 | 1049 | 0.280 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 607 | -140 | 1.231 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 171 | -231 | 2.356 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.206 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 153 | -44 | 1.285 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.484 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1639 | -544 | 1.332 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2267 | 666 | 0.706 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -153 | 1.234 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.321 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3096 | 888 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2245 | 624 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 352 | -138 | 1.391 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 533 | -259 | 1.487 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 129 | 0.650 | |
ONNO | NO dimer | 3 | A1 | 135 | 299 | 164 | 0.450 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 247 | 130 | 0.473 |
ONNO | NO dimer | 6 | B2 | 429 | 692 | 263 | 0.620 |