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-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.675 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2434 | 1674 | 0.312 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1090 | -1925 | 2.767 | |
CH2CCH2 | allene | 8 | E | 3086 | 1489 | -1597 | 2.073 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 255 | -195 | 1.763 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1805 | 1082 | 0.400 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 125 | 0.672 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -369 | -498 | -0.349 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 181 | -221 | 2.218 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 663 | -369 | 1.555 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1058 | 411 | 0.611 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 504 | -403 | 1.800 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 941 | 449 | 0.523 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 430 | 150 | 0.651 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1445 | 443 | 0.693 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 110 | -50 | 1.455 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 589 | 308 | 0.477 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1676 | -507 | 1.303 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2319 | 718 | 0.690 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2970 | 418 | 0.859 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 203 | 72 | 0.648 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 510 | 202 | 0.604 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 310 | -182 | 1.585 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.695 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.695 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 249 | 91 | 0.634 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3104 | 896 | 0.711 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2264 | 643 | 0.716 | |
ONNO | NO dimer | 3 | A1 | 135 | 248 | 113 | 0.543 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.530 |
ONNO | NO dimer | 6 | B2 | 429 | 614 | 185 | 0.699 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 148 | 48 | 0.676 |