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
QCISD(T)=FULL/cc-pVTZ
Calculated values were scaled by 0.9569.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.689 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2053 | 1293 | 0.370 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 51 | -121 | 3.388 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 292 | -101 | 1.348 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 709 | -1343 | 2.895 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 566 | -464 | 1.820 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 380 | -201 | 1.528 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1043 | -1972 | 2.891 | |
CH2CCH2 | allene | 8 | E | 3086 | 1436 | -1650 | 2.149 | |
C3H6O | Oxetane | 18 | B1 | 90 | -54 | -144 | -1.661 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -48 | -109 | -1.264 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -221 | -445 | -1.016 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 678 | -2401 | 4.541 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 216 | -234 | 2.085 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2053 | 1330 | 0.352 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 279 | -71 | 1.255 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 594 | -153 | 1.258 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.574 |
HCCN | cyanomethylene | 5 | Π | 129 | -381 | -510 | -0.338 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 188 | -214 | 2.133 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 633 | -399 | 1.629 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1011 | 364 | 0.640 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 483 | -424 | 1.879 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 908 | 416 | 0.542 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.237 | |
C3 | carbon trimer | 3 | Πu | 63 | 102 | 38 | 0.622 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2193 | 1239 | 0.435 | |
SiH3 | Silyl radical | 4 | E | 922 | 2164 | 1242 | 0.426 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1571 | -612 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2173 | 572 | 0.737 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.528 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.651 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.677 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.666 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2165 | 544 | 0.749 | |
ONNO | NO dimer | 3 | A1 | 135 | 224 | 90 | 0.600 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 206 | 89 | 0.568 |