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
TPSSh/cc-pVTZ
Calculated values were scaled by 0.9683.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.643 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.339 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.337 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 97 | -29 | 1.300 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 124 | -135 | 2.089 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.308 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.674 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 192 | -70 | 1.361 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -441 | -525 | -0.191 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 183 | -106 | 1.581 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.486 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 124 | -42 | 1.343 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.327 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -19 | -106 | -4.525 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 35 | -75 | 3.142 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.280 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 398 | -1044 | 3.619 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.422 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2988 | 2717 | 0.091 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 207 | -70 | 1.339 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.698 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.492 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.711 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.883 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 589 | 181 | 0.693 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.455 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 992 | -399 | 1.402 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 292 | 89 | 0.695 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 654 | -161 | 1.246 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.461 | |
C3H6O | Oxetane | 18 | B1 | 90 | 14 | -76 | 6.360 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -123 | -347 | -1.822 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.267 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2413 | 4.627 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 102 | -229 | 3.260 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.318 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.270 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 137 | -33 | 1.245 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 94 | -356 | 4.763 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 67 | -233 | 4.456 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 578 | -169 | 1.293 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 229 | -142 | 1.621 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 897 | 347 | 0.613 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 118 | -52 | 1.435 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -126 | 1.262 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 418 | 184 | 0.559 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 154 | -110 | 1.713 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.534 |
HCCN | cyanomethylene | 5 | Π | 129 | -293 | -422 | -0.440 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.659 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.280 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -48 | -450 | -8.421 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 185 | -48 | 1.259 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 833 | -958 | 2.151 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 20 | -52 | 3.521 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 332 | -86 | 1.258 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 802 | -302 | 1.376 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 199 | -66 | 1.330 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.457 |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 51 | -23 | 1.458 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 148 | -42 | 1.281 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 638 | -171 | 1.268 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.274 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.430 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 189 | -370 | 2.952 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.718 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 788 | -248 | 1.315 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.345 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 476 | 168 | 0.647 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.690 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.448 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 90 | 42 | 0.531 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 576 | 261 | 0.547 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2202 | 581 | 0.736 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.511 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.612 | |
ONNO | NO dimer | 2 | A1 | 239 | 402 | 163 | 0.595 | |
ONNO | NO dimer | 3 | A1 | 135 | 291 | 156 | 0.462 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 688 | 259 | 0.624 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 324 | -82 | 1.254 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 211 | -59 | 1.282 |