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
B3LYP/cc-pVQZ
Calculated values were scaled by 0.9688.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -483 | -567 | -0.174 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 224 | -65 | 1.289 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 124 | -48 | 1.391 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.507 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2925 | 1464 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2986 | 2715 | 0.091 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.630 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 235 | -215 | 1.917 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 129 | -171 | 2.328 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 568 | -179 | 1.315 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.584 |
HCCN | cyanomethylene | 5 | Π | 129 | -215 | -343 | -0.601 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 206 | -196 | 1.951 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 782 | -322 | 1.411 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 118 | -78 | 1.661 | |
C3 | carbon trimer | 3 | Πu | 63 | 95 | 31 | 0.668 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.489 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
Br3- | tribromide anion | 2 | Σu | 214 | 169 | -45 | 1.268 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 628 | -182 | 1.289 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 655 | -172 | 1.262 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 543 | -242 | 1.447 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 209 | -350 | 2.678 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.622 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.672 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 788 | -248 | 1.315 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1053 | -356 | 1.339 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
H2OH2O | water dimer | 8 | A' | 103 | 157 | 54 | 0.654 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.460 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 314 | -175 | 1.557 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2228 | 607 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.427 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.604 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 153 | 0.609 | |
ONNO | NO dimer | 3 | A1 | 135 | 288 | 154 | 0.466 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 231 | 114 | 0.506 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 |