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)/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.677 |
CH3CCH | propyne | 10 | E | 328 | 255 | -73 | 1.284 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1067 | -1948 | 2.826 | |
CH2CCH2 | allene | 8 | E | 3086 | 1464 | -1622 | 2.107 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -111 | -172 | -0.551 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 622 | -125 | 1.202 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 410 | -95 | 1.231 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -119 | -521 | -3.383 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 620 | -412 | 1.665 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 999 | 352 | 0.647 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 472 | -435 | 1.923 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 874 | 382 | 0.563 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 641 | -463 | 1.721 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 211 | -54 | 1.256 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -189 | -385 | -1.039 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -252 | -575 | -1.283 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -127 | -287 | -1.256 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 546 | 265 | 0.515 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1612 | -571 | 1.354 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2229 | 628 | 0.718 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3002 | 450 | 0.850 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 639 | -171 | 1.267 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 368 | -79 | 1.213 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.356 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3077 | 869 | 0.718 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2203 | 582 | 0.736 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.442 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 500 | -1027 | 3.052 | |
ONNO | NO dimer | 3 | A1 | 135 | 214 | 80 | 0.628 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.577 |