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 0.9567.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.644 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.365 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 122 | -136 | 2.116 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.260 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.603 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 12 | -65 | 6.275 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.256 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -421 | -505 | -0.200 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 144 | -144 | 2.000 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.475 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.279 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 48 | -20 | 1.408 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.328 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 45 | -65 | 2.436 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.552 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 185 | -2775 | 16.000 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.403 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 621 | -825 | 2.330 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 718 | -726 | 2.012 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1442 | 716 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1447 | 817 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2992 | 2741 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3006 | 2804 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.770 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 738 | -2272 | 4.079 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 940 | -319 | 1.339 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3052 | 2289 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3079 | 2956 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.678 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.359 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.910 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 137 | -117 | 1.849 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.265 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.284 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.443 | |
C3H6O | Oxetane | 18 | B1 | 90 | 52 | -38 | 1.731 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 117 | 56 | 0.520 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2410 | 4.606 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.301 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 122 | -64 | 1.525 |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 208 | -62 | 1.298 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -103 | -553 | -4.361 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.331 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.279 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 438 | -169 | 1.386 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 427 | 193 | 0.548 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.790 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.619 |
HCCN | cyanomethylene | 5 | Π | 129 | -295 | -423 | -0.438 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 94 | -308 | 4.296 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 744 | -1047 | 2.408 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 629 | -403 | 1.640 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1036 | 389 | 0.625 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 471 | -436 | 1.926 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 913 | 421 | 0.539 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.610 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 139 | 76 | 0.452 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 177 | 68 | 0.615 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 401 | 121 | 0.698 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 156 | -40 | 1.256 | |
C3 | carbon trimer | 3 | Πu | 63 | 145 | 81 | 0.438 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 341 | -618 | 2.815 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 492 | -141 | 1.286 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 325 | -89 | 1.274 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.732 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.269 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.398 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.816 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.669 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.690 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.276 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1051 | -358 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.704 | |
H2OH2O | water dimer | 7 | A' | 143 | 218 | 75 | 0.656 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.693 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.633 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.501 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 83 | 36 | 0.574 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.390 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.529 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 263 | -226 | 1.859 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2226 | 605 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.494 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 494 | -1033 | 3.090 | |
ONNO | NO dimer | 1 | A1 | 1868 | 393 | -1475 | 4.751 | |
ONNO | NO dimer | 5 | B2 | 1789 | 704 | -1085 | 2.542 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 56 | -156 | 3.815 |