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
B2PLYP=FULLultrafine/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.217 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 496 | -208 | 1.419 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.419 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 729 | -167 | 1.229 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 593 | -145 | 1.244 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 136 | -36 | 1.269 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.379 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 851 | -300 | 1.353 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3119 | 2848 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.566 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -11 | -235 | -20.389 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 698 | -2380 | 4.409 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 232 | -218 | 1.942 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 369 | 112 | 0.696 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 606 | -141 | 1.233 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 199 | -203 | 2.025 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.146 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.204 | |
C3 | carbon trimer | 3 | Πu | 63 | 155 | 92 | 0.409 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 586 | 305 | 0.479 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 526 | 172 | 0.673 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 162 | -54 | 1.333 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1644 | -539 | 1.328 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2275 | 674 | 0.704 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 658 | -151 | 1.229 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 817 | -219 | 1.268 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 482 | -118 | 1.245 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1090 | -319 | 1.293 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 497 | 189 | 0.620 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.617 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.316 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3098 | 890 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2246 | 625 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 353 | -137 | 1.390 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 532 | -260 | 1.489 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 129 | 0.650 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 167 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 249 | 132 | 0.469 |
ONNO | NO dimer | 6 | B2 | 429 | 691 | 262 | 0.621 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 503 | 287 | 0.429 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 233 | -237 | 2.013 |