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
B3PW91/6-31G**
Calculated values were scaled by 0.9584.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.642 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.367 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 151 | -108 | 1.715 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 73 | -20 | 1.282 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.619 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 20 | -57 | 3.857 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.256 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -451 | -535 | -0.187 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 196 | -93 | 1.473 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.474 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.282 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 48 | -20 | 1.405 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.326 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.558 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.548 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 184 | -2776 | 16.124 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.395 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 622 | -824 | 2.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 717 | -727 | 2.013 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1429 | 703 | 0.508 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1435 | 805 | 0.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2991 | 2740 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3004 | 2802 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.076 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 735 | -2275 | 4.097 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 935 | -324 | 1.346 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3053 | 2290 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3080 | 2957 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.689 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.905 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 137 | -117 | 1.849 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.267 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 95 | -145 | 2.515 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.377 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.671 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.372 | |
C3H6O | Oxetane | 18 | B1 | 90 | 50 | -40 | 1.786 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 118 | 57 | 0.519 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.605 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.292 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 124 | -62 | 1.505 |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 208 | -62 | 1.296 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -49 | -499 | -9.271 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.699 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.329 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.277 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.305 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 448 | -159 | 1.355 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 418 | 184 | 0.560 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.797 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.622 |
HCCN | cyanomethylene | 5 | Π | 129 | -284 | -413 | -0.454 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.276 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 133 | -269 | 3.021 | |
HClO4 | perchloric acid | 12 | A" | 191 | 143 | -48 | 1.331 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 745 | -1046 | 2.404 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 631 | -401 | 1.637 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1038 | 391 | 0.623 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 472 | -435 | 1.922 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 914 | 422 | 0.538 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 340 | 133 | 0.609 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 462 | 159 | 0.656 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.451 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 177 | 68 | 0.614 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.697 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 157 | -40 | 1.254 | |
C3 | carbon trimer | 3 | Πu | 63 | 145 | 81 | 0.438 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 571 | 290 | 0.492 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 341 | -618 | 2.810 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.399 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2160 | 559 | 0.741 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 756 | -198 | 1.262 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 479 | -154 | 1.321 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 325 | -88 | 1.272 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.729 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.818 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.641 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.683 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.339 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.281 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1039 | -370 | 1.356 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.643 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.701 | |
H2OH2O | water dimer | 7 | A' | 143 | 209 | 66 | 0.685 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.674 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.631 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.496 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 84 | 36 | 0.573 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.386 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 598 | 283 | 0.527 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 79 | -410 | 6.155 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2229 | 608 | 0.727 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.497 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 495 | -1032 | 3.084 | |
ONNO | NO dimer | 1 | A1 | 1868 | 394 | -1474 | 4.743 | |
ONNO | NO dimer | 5 | B2 | 1789 | 705 | -1084 | 2.537 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 56 | -156 | 3.808 |