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/6-31G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 340 | 140 | 0.589 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 109 | -179 | 2.641 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.339 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.357 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 858 | -293 | 1.341 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3157 | 2886 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.629 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 165 | 106 | 0.358 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.208 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1059 | -332 | 1.314 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1293 | 403 | 0.688 | |
C3H6O | Oxetane | 18 | B1 | 90 | -25 | -114 | -3.651 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 121 | 60 | 0.502 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -189 | -413 | -1.185 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 702 | -2377 | 4.387 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 208 | -51 | 1.245 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 782 | -214 | 1.274 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -171 | -621 | -2.627 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 255 | -82 | 1.323 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 622 | -125 | 1.201 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 445 | -162 | 1.364 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 704 | 222 | 0.685 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 451 | 217 | 0.518 |
HCCN | cyanomethylene | 5 | Π | 129 | -396 | -525 | -0.325 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 311 | 121 | 0.611 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -140 | -542 | -2.864 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1060 | -731 | 1.689 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 356 | 149 | 0.581 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 344 | -74 | 1.213 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.580 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 540 | 260 | 0.518 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 139 | -57 | 1.408 | |
C3 | carbon trimer | 3 | Πu | 63 | 179 | 115 | 0.355 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.497 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1660 | -523 | 1.315 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2296 | 695 | 0.697 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 577 | -208 | 1.360 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.527 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 432 | -230 | 1.534 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 371 | 135 | 0.636 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 639 | 399 | 0.376 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 820 | -216 | 1.263 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 486 | -114 | 1.235 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1119 | -290 | 1.259 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 4368 | 3519 | 0.194 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.650 | |
H2OH2O | water dimer | 7 | A' | 143 | 217 | 74 | 0.659 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.651 | |
H2OH2O | water dimer | 12 | A" | 88 | 48 | -40 | 1.817 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.329 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 362 | -127 | 1.350 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3131 | 923 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2258 | 637 | 0.718 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 347 | -143 | 1.412 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 541 | -251 | 1.465 | |
ONNO | NO dimer | 2 | A1 | 239 | 365 | 125 | 0.656 | |
ONNO | NO dimer | 3 | A1 | 135 | 319 | 185 | 0.421 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 255 | 138 | 0.459 |
ONNO | NO dimer | 6 | B2 | 429 | 682 | 253 | 0.629 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 68 | -144 | 3.124 |