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
B3LYP/6-31+G**
Calculated values were scaled by 0.9642.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.636 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.284 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.363 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 66 | -27 | 1.415 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.664 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.270 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -455 | -539 | -0.185 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.523 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 123 | -43 | 1.345 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.284 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 27 | -83 | 4.034 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 988 | 524 | 0.470 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.326 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 810 | -341 | 1.421 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.706 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 159 | 100 | 0.371 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 23 | -37 | 2.610 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 107 | -133 | 2.253 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 981 | -410 | 1.418 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 300 | 97 | 0.676 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3465 | 865 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 647 | -168 | 1.259 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.587 | |
C3H6O | Oxetane | 18 | B1 | 90 | 44 | -46 | 2.039 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 167 | 106 | 0.366 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2406 | 4.579 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 450 | 155 | 0.656 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 273 | -177 | 1.646 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 916 | -247 | 1.270 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 607 | -302 | 1.497 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 12 | -51 | 5.447 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 230 | -70 | 1.306 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.306 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.691 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.312 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.297 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.324 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 137 | -37 | 1.275 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.568 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.818 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.534 |
HCCN | cyanomethylene | 5 | Π | 129 | -240 | -369 | -0.538 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.270 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 174 | -228 | 2.310 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 725 | -1066 | 2.469 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 304 | 97 | 0.682 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.308 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.394 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 131 | 68 | 0.479 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 300 | -87 | 1.291 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 201 | 92 | 0.543 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -112 | -309 | -1.749 | |
C3 | carbon trimer | 3 | Πu | 63 | 179 | 116 | 0.354 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 554 | 273 | 0.507 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.250 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 738 | -216 | 1.293 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 642 | -167 | 1.261 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 289 | -124 | 1.430 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 111 | -90 | 1.813 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.453 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.695 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.623 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.671 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 254 | -73 | 1.287 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1057 | -352 | 1.333 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 461 | 153 | 0.668 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.736 | |
H2OH2O | water dimer | 8 | A' | 103 | 164 | 61 | 0.628 | |
H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.620 | |
H2OH2O | water dimer | 12 | A" | 88 | 137 | 49 | 0.641 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.511 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.397 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.538 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 174 | -315 | 2.802 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2220 | 599 | 0.730 | |
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 | 388 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 217 | 100 | 0.539 |
ONNO | NO dimer | 6 | B2 | 429 | 690 | 261 | 0.622 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 162 | 62 | 0.617 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 216 | -54 | 1.248 | |
ZnCH2 | Zinc methylene | 2 | A1 | 1342 | 2980 | 1639 | 0.450 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 1268 | 754 | 0.405 |