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
CCSD(T)/aug-cc-pVTZ
Calculated values were scaled by 0.9699.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -367 | -451 | -0.229 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -88 | -377 | -3.282 |
CHSNH2 | thioformamide | 12 | A" | 393 | 265 | -128 | 1.482 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1046 | -1969 | 2.883 | |
CH2CCH2 | allene | 8 | E | 3086 | 1436 | -1650 | 2.149 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -84 | -145 | -0.729 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -42 | -266 | -5.389 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 242 | -208 | 1.863 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 602 | -145 | 1.241 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 482 | -125 | 1.259 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -384 | -513 | -0.336 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.647 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 657 | -1134 | 2.725 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 632 | -400 | 1.632 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1009 | 362 | 0.641 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 483 | -424 | 1.878 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 897 | 405 | 0.548 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2543 | 1225 | 0.518 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2827 | 1209 | 0.572 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 607 | -497 | 1.819 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 130 | -66 | 1.508 | |
C3 | carbon trimer | 3 | Πu | 63 | -45 | -108 | -1.424 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 560 | 279 | 0.502 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 402 | -456 | 2.136 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2210 | 1256 | 0.432 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1581 | -602 | 1.381 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2186 | 585 | 0.732 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 649 | -160 | 1.247 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.300 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.636 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.672 | |
H2OH2O | water dimer | 8 | A' | 103 | 150 | 47 | 0.685 | |
H2OH2O | water dimer | 12 | A" | 88 | 128 | 40 | 0.688 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.482 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 37 | -11 | 1.297 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2993 | 785 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2172 | 551 | 0.746 | |
HCNH+ | N-protonated HCN | 2 | Σ | 3188 | -7901 | -11088 | -0.403 | |
HCNH+ | N-protonated HCN | 3 | Σ | 2156 | -23634 | -25790 | -0.091 | |
HCNH+ | N-protonated HCN | 5 | Π | 646 | -18826 | -19472 | -0.034 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 492 | -1035 | 3.104 | |
ONNO | NO dimer | 3 | A1 | 135 | 235 | 100 | 0.573 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.567 |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1176 | -311 | 1.264 |