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
B3LYPultrafine/6-31G**
Calculated values were scaled by 0.9608.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.301 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.544 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.537 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.419 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2988 | 2717 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.700 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.073 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.390 | |
C3H6O | Oxetane | 18 | B1 | 90 | 66 | -23 | 1.351 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.491 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2410 | 4.607 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.315 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -138 | -588 | -3.271 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 280 | -70 | 1.252 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.303 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 444 | -162 | 1.365 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -266 | -395 | -0.484 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -23 | -425 | -17.475 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 182 | -46 | 1.252 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 342 | 135 | 0.606 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.290 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.393 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 189 | 80 | 0.578 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 68 | -128 | 2.890 | |
C3 | carbon trimer | 3 | Πu | 63 | 178 | 115 | 0.356 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1566 | -617 | 1.394 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2166 | 565 | 0.739 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 759 | -196 | 1.258 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.268 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.462 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 214 | -345 | 2.607 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.621 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.668 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.339 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 455 | -145 | 1.319 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.339 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 284 | -208 | 1.735 | |
H2OH2O | water dimer | 7 | A' | 143 | 214 | 71 | 0.668 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.651 | |
H2OH2O | water dimer | 12 | A" | 88 | -28 | -116 | -3.157 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.402 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 197 | -292 | 2.485 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2224 | 603 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.474 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.617 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 170 | 0.442 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.503 |
ONNO | NO dimer | 6 | B2 | 429 | 692 | 263 | 0.620 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 51 | -161 | 4.139 |