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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
LSDA/cc-pVTZ
Calculated values were scaled by 0.9891.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.671 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.279 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.241 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.470 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 830 | -321 | 1.386 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3014 | 2743 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -70 | 1.598 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.673 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 878 | -233 | 1.266 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 31 | -17 | 1.544 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 80 | -160 | 3.018 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1042 | -349 | 1.335 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 324 | 121 | 0.626 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3432 | 832 | 0.758 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.277 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 81 | -81 | 2.003 | |
C3H6O | Oxetane | 12 | A2 | 986 | 799 | -187 | 1.235 | |
C3H6O | Oxetane | 18 | B1 | 90 | -70 | -160 | -1.288 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -47 | -271 | -4.738 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 647 | -2432 | 4.762 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.310 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.258 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 87 | -30 | 1.348 |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.334 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 138 | -32 | 1.234 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 258 | -192 | 1.745 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.320 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.657 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 268 | -104 | 1.388 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 117 | -53 | 1.447 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 348 | 114 | 0.672 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 878 | -258 | 1.293 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 161 | -103 | 1.636 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.420 |
HCCN | cyanomethylene | 5 | Π | 129 | -72 | -201 | -1.782 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.272 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 313 | -89 | 1.285 | |
HClO4 | perchloric acid | 12 | A" | 191 | 152 | -39 | 1.255 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1225 | -566 | 1.462 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.225 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 147 | 84 | 0.429 |
C3 | carbon trimer | 3 | Πu | 63 | -88 | -151 | -0.723 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 593 | 312 | 0.474 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 84 | -20 | 1.235 | |
HSSSH | trisulfane | 5 | A' | 240 | 198 | -42 | 1.215 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 729 | -225 | 1.309 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1964 | -985 | 1.501 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2167 | -772 | 1.356 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 458 | 190 | 0.585 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 323 | 122 | 0.623 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 937 | -208 | 1.223 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 639 | -188 | 1.293 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 613 | -172 | 1.280 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 193 | -366 | 2.902 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.633 | |
B2H6 | Diborane | 14 | B2u | 369 | 267 | -101 | 1.380 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 494 | -106 | 1.215 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1001 | -408 | 1.407 | |
H2OH2O | water dimer | 6 | A' | 311 | 471 | 160 | 0.661 | |
H2OH2O | water dimer | 7 | A' | 143 | 268 | 125 | 0.533 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.663 | |
H2OH2O | water dimer | 10 | A" | 523 | 775 | 252 | 0.675 | |
H2OH2O | water dimer | 11 | A" | 108 | 180 | 72 | 0.600 | |
H2OH2O | water dimer | 12 | A" | 88 | 50 | -38 | 1.753 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -118 | 1.456 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.402 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 185 | -85 | 1.461 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 166 | -46 | 1.279 |