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)/aug-cc-pVTZ
Calculated values were scaled by 0.9668.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -377 | -461 | -0.223 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2760 | 2000 | 0.275 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -87 | -376 | -3.303 |
CHSNH2 | thioformamide | 12 | A" | 393 | 263 | -130 | 1.493 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1041 | -1974 | 2.895 | |
CH2CCH2 | allene | 8 | E | 3086 | 1431 | -1655 | 2.156 | |
C3H6O | Oxetane | 18 | B1 | 90 | -75 | -165 | -1.194 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -81 | -142 | -0.752 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -87 | -311 | -2.586 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 232 | -218 | 1.936 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 599 | -148 | 1.247 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 479 | -127 | 1.265 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.570 |
HCCN | cyanomethylene | 5 | Π | 129 | -384 | -513 | -0.336 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -126 | -528 | -3.185 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 857 | -934 | 2.091 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 627 | -405 | 1.645 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1001 | 354 | 0.646 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 478 | -429 | 1.896 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 887 | 395 | 0.555 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 566 | -538 | 1.949 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 86 | -23 | 1.263 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 138 | -58 | 1.424 | |
C3 | carbon trimer | 3 | Πu | 63 | -56 | -119 | -1.140 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 788 | -212 | 1.269 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -68 | -228 | -2.337 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 552 | 271 | 0.509 | |
B2Cl4 | Diboron tetrachloride | 7 | E | 917 | 708 | -209 | 1.295 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1576 | -607 | 1.386 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2179 | 578 | 0.735 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 644 | -166 | 1.257 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 247 | -80 | 1.321 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.685 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.683 | |
H2OH2O | water dimer | 12 | A" | 88 | 128 | 40 | 0.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.487 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2159 | 538 | 0.751 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.476 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 487 | -1040 | 3.136 | |
ONNO | NO dimer | 3 | A1 | 135 | 238 | 103 | 0.566 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 208 | 91 | 0.563 |