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
B1B95/6-31+G**
Calculated values were scaled by 0.9566.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.660 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 182 | -58 | 1.317 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.402 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.441 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.651 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.255 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -483 | -567 | -0.174 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.516 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 121 | -45 | 1.369 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.340 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 89 | -47 | 1.528 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 27 | -83 | 4.076 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 992 | 528 | 0.468 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 67 | -24 | 1.348 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.575 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3008 | 2737 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.360 | |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.257 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.422 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 154 | -100 | 1.650 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.274 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 100 | -140 | 2.405 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C6H4 | Benzyne | 24 | B2 | 472 | 370 | -102 | 1.277 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 296 | 93 | 0.686 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3463 | 863 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 248 | -80 | 1.322 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 647 | -168 | 1.260 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.428 | |
C3H6O | Oxetane | 18 | B1 | 90 | -40 | -130 | -2.228 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 156 | 95 | 0.391 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 676 | -2403 | 4.557 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 450 | 155 | 0.656 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.307 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 87 | -30 | 1.347 |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 282 | -168 | 1.593 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.309 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.683 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 134 | -37 | 1.275 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.260 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 120 | -50 | 1.414 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 419 | 185 | 0.558 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 138 | -126 | 1.917 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 96 | -262 | 3.734 |
HCCN | cyanomethylene | 5 | Π | 129 | -221 | -350 | -0.584 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.279 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 193 | -209 | 2.087 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 693 | -1098 | 2.583 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 300 | 93 | 0.691 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 801 | -303 | 1.378 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 136 | 73 | 0.463 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 184 | 75 | 0.592 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 416 | 136 | 0.674 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 146 | -51 | 1.347 | |
C3 | carbon trimer | 3 | Πu | 63 | 143 | 80 | 0.443 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.488 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1566 | -617 | 1.394 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2167 | 566 | 0.739 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 149 | -41 | 1.279 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 742 | -212 | 1.285 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 285 | -121 | 1.425 | |
SiF3 | Silicon trifluoride radical | 3 | E | 959 | 669 | -289 | 1.432 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | -5069 | -5359 | -0.057 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 293 | -120 | 1.411 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 108 | -93 | 1.858 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.277 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 573 | -212 | 1.370 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.632 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.683 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 251 | -76 | 1.302 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.264 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1038 | -371 | 1.358 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.664 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.664 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.633 | |
H2OH2O | water dimer | 12 | A" | 88 | 140 | 52 | 0.629 | |
F3- | trifluoride anion | 2 | Σu | 550 | 412 | -138 | 1.335 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -115 | 1.440 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 70 | 22 | 0.686 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.380 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 110 | -379 | 4.464 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2245 | 624 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -298 | 1.602 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 330 | 196 | 0.407 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.546 |
ONNO | NO dimer | 6 | B2 | 429 | 713 | 284 | 0.602 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 152 | 52 | 0.659 |