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
B3PW91/6-31+G**
Calculated values were scaled by 0.9601.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.640 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.293 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.367 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 64 | -29 | 1.463 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.656 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -455 | -539 | -0.185 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.482 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 123 | -43 | 1.355 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.301 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 25 | -85 | 4.466 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 988 | 524 | 0.470 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 68 | -23 | 1.335 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.539 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2998 | 2727 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 181 | -2779 | 16.381 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.294 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 631 | -815 | 2.293 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 719 | -725 | 2.008 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1429 | 703 | 0.508 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1432 | 802 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2994 | 2743 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3005 | 2803 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 133 | -2877 | 22.594 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 743 | -2267 | 4.051 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 951 | -308 | 1.324 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3056 | 2293 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3080 | 2957 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.712 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 163 | 104 | 0.362 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 23 | -37 | 2.570 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 143 | -111 | 1.782 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.373 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.393 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.670 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3470 | 870 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 649 | -166 | 1.255 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 64 | -98 | 2.532 | |
C3H6O | Oxetane | 18 | B1 | 90 | 32 | -57 | 2.768 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 158 | 97 | 0.385 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.577 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 449 | 154 | 0.658 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.306 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 105 | -81 | 1.772 |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 283 | -167 | 1.591 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.298 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.274 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.320 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 405 | 171 | 0.578 |
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 | 141 | -123 | 1.867 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.659 |
HCCN | cyanomethylene | 5 | Π | 129 | -265 | -394 | -0.486 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.276 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 213 | -189 | 1.890 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 729 | -1062 | 2.458 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 626 | -406 | 1.648 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1021 | 374 | 0.634 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 471 | -436 | 1.927 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 881 | 389 | 0.559 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 301 | 94 | 0.688 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 331 | -87 | 1.264 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 131 | 68 | 0.482 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 307 | -80 | 1.261 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 189 | 80 | 0.577 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.689 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 91 | -105 | 2.155 | |
C3 | carbon trimer | 3 | Πu | 63 | 150 | 87 | 0.422 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 334 | -625 | 2.872 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2165 | 564 | 0.740 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 748 | -206 | 1.275 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 321 | -92 | 1.287 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 106 | -95 | 1.895 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.282 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.395 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.790 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.636 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.679 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 260 | -67 | 1.256 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1038 | -371 | 1.357 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.648 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.700 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.476 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 83 | 35 | 0.575 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 588 | 273 | 0.535 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 33 | -456 | 15.027 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2223 | 602 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.467 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 495 | -1032 | 3.084 | |
ONNO | NO dimer | 1 | A1 | 1868 | 394 | -1475 | 4.746 | |
ONNO | NO dimer | 5 | B2 | 1789 | 704 | -1085 | 2.542 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 150 | 50 | 0.667 |