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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/aug-cc-pVDZ
Calculated values were scaled by 0.9704.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.677 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 176 | -86 | 1.487 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.489 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.240 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.237 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.263 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.500 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.758 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.634 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -61 | -543 | -7.927 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.416 | |
C3H6O | Oxetane | 18 | B1 | 90 | 58 | -32 | 1.544 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 991 | -237 | 1.239 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -37 | -98 | -1.658 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 114 | -110 | 1.968 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.253 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.631 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.325 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 303 | -147 | 1.486 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.343 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 580 | -167 | 1.289 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -344 | -715 | -1.081 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 391 | 157 | 0.598 |
HCCN | cyanomethylene | 5 | Π | 129 | -302 | -431 | -0.427 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 202 | -200 | 1.985 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 681 | -1110 | 2.631 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 303 | -74 | 1.246 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.301 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 794 | -309 | 1.390 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.245 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 446 | -108 | 1.242 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 295 | -92 | 1.313 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -154 | -351 | -1.273 | |
C3 | carbon trimer | 3 | Πu | 63 | -114 | -178 | -0.555 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 158 | -165 | 2.039 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2153 | 552 | 0.744 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.260 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 768 | -186 | 1.242 | |
Br3- | tribromide anion | 2 | Σu | 214 | 172 | -42 | 1.247 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.322 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.274 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 535 | -250 | 1.466 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 219 | -340 | 2.547 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.657 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.690 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 254 | -73 | 1.290 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.248 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 452 | -148 | 1.327 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.363 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 460 | 152 | 0.669 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.769 | |
H2OH2O | water dimer | 8 | A' | 103 | 150 | 47 | 0.687 | |
H2OH2O | water dimer | 12 | A" | 88 | 127 | 39 | 0.693 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 229 | -147 | 1.642 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.397 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 318 | -171 | 1.540 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2226 | 605 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.441 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.613 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 290 | 155 | 0.464 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.526 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.323 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 164 | -48 | 1.290 |