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/6-31+G**
Calculated values were scaled by 0.9625.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 97 | -48 | 1.499 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.658 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.332 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.369 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.252 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 192 | -66 | 1.346 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 59 | -34 | 1.588 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 310 | 110 | 0.645 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.292 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -415 | -499 | -0.203 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.519 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 120 | -46 | 1.383 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 54 | -14 | 1.270 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.364 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -40 | -127 | -2.196 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -10 | -120 | -10.550 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 978 | 514 | 0.474 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 66 | -25 | 1.384 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 400 | -1042 | 3.606 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 808 | -343 | 1.424 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2993 | 2722 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.726 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 2.961 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 143 | -111 | 1.778 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 573 | -146 | 1.255 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 102 | -138 | 2.360 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 979 | -412 | 1.421 | |
C6H4 | Benzyne | 24 | B2 | 472 | 368 | -104 | 1.281 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.682 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3441 | 841 | 0.756 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 249 | -79 | 1.316 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 784 | -200 | 1.255 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 649 | -166 | 1.256 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.435 | |
C3H6O | Oxetane | 18 | B1 | 90 | -37 | -127 | -2.409 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 156 | 95 | 0.392 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 138 | -86 | 1.623 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 198 | -50 | 1.250 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.577 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 101 | -230 | 3.293 |
HCCBr | bromoacetylene | 5 | Π | 295 | 446 | 151 | 0.661 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.332 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.249 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.345 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 224 | -226 | 2.013 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 266 | -71 | 1.267 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 212 | -88 | 1.412 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.320 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 581 | -166 | 1.285 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -249 | -620 | -1.494 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 897 | 348 | 0.612 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.370 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 486 | -121 | 1.248 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 149 | -115 | 1.773 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.586 |
HCCN | cyanomethylene | 5 | Π | 129 | -295 | -424 | -0.438 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.307 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 90 | -312 | 4.491 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 234 | -99 | 1.420 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.309 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.268 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 321 | -84 | 1.263 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1014 | -777 | 1.766 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.257 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 300 | 93 | 0.691 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3592 | 681 | 0.810 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 316 | -102 | 1.322 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 808 | -296 | 1.366 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 193 | -72 | 1.374 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.475 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 298 | -89 | 1.300 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 184 | 75 | 0.594 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 87 | -110 | 2.267 | |
C3 | carbon trimer | 3 | Πu | 63 | 137 | 73 | 0.464 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 51 | -23 | 1.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1587 | -596 | 1.375 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2196 | 595 | 0.729 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 151 | -39 | 1.256 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 650 | -177 | 1.273 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 195 | -364 | 2.861 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.694 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1057 | -352 | 1.333 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.722 | |
H2OH2O | water dimer | 7 | A' | 143 | 207 | 64 | 0.692 | |
H2OH2O | water dimer | 8 | A' | 103 | 173 | 70 | 0.595 | |
H2OH2O | water dimer | 11 | A" | 108 | 190 | 82 | 0.569 | |
H2OH2O | water dimer | 12 | A" | 88 | 149 | 61 | 0.591 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.479 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 90 | 42 | 0.533 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 382 | -158 | 1.412 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.539 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 275 | -214 | 1.780 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2189 | 568 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 325 | -165 | 1.507 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.614 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 153 | 0.609 | |
ONNO | NO dimer | 3 | A1 | 135 | 282 | 148 | 0.476 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 6 | B2 | 429 | 675 | 246 | 0.636 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 147 | 47 | 0.682 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 195 | -75 | 1.381 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1038 | -258 | 1.249 |