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/cc-pVDZ
Calculated values were scaled by 0.97.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.615 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 188 | -74 | 1.394 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 62 | -227 | 4.679 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 112 | -60 | 1.542 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.500 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.714 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 302 | -91 | 1.303 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.841 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.253 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C3H6O | Oxetane | 18 | B1 | 90 | 69 | -21 | 1.296 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 89 | 28 | 0.688 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 97 | -127 | 2.300 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.671 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.316 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.353 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -166 | -616 | -2.714 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.376 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 579 | -168 | 1.290 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 449 | -158 | 1.352 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -207 | -336 | -0.622 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -125 | -527 | -3.223 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 699 | -1092 | 2.562 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 24 | -48 | 3.017 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.350 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 806 | -298 | 1.370 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.271 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 174 | 65 | 0.627 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -106 | -303 | -1.845 | |
C3 | carbon trimer | 3 | Πu | 63 | 163 | 100 | 0.389 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1553 | -630 | 1.406 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2149 | 548 | 0.745 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.254 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 652 | -157 | 1.241 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 531 | -254 | 1.480 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.620 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.699 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 449 | -151 | 1.336 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1024 | -385 | 1.375 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.743 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 225 | -150 | 1.668 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.390 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 362 | -127 | 1.352 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.472 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.612 | |
ONNO | NO dimer | 2 | A1 | 239 | 401 | 162 | 0.596 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 176 | 0.433 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.482 |
ONNO | NO dimer | 6 | B2 | 429 | 700 | 271 | 0.613 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 207 | -63 | 1.304 |