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
B3LYPultrafine/6-31G*
Calculated values were scaled by 0.958.
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 | 184 | -56 | 1.303 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.415 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 130 | -129 | 1.998 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.301 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -417 | -502 | -0.201 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 79 | -210 | 3.656 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 111 | -61 | 1.555 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.361 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.316 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 54 | -56 | 2.029 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.546 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.417 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2980 | 2709 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.692 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 48 | 21 | 0.563 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.369 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 313 | -80 | 1.257 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.079 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.882 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 584 | 176 | 0.699 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.288 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.389 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3445 | 845 | 0.755 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.271 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.256 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 64 | -98 | 2.529 | |
C3H6O | Oxetane | 18 | B1 | 90 | 68 | -22 | 1.322 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.492 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.615 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.327 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.345 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 194 | -76 | 1.394 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -164 | -614 | -2.748 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 279 | -71 | 1.255 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.323 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 572 | -175 | 1.307 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 135 | -35 | 1.261 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 434 | -172 | 1.397 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 137 | -37 | 1.268 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.542 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 155 | -109 | 1.707 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.483 |
HCCN | cyanomethylene | 5 | Π | 129 | -278 | -407 | -0.464 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.278 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -98 | -500 | -4.116 | |
HClO4 | perchloric acid | 12 | A" | 191 | 150 | -41 | 1.274 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 745 | -1046 | 2.405 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 182 | -46 | 1.256 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 341 | 134 | 0.608 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 323 | -95 | 1.294 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -314 | 1.397 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.451 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.268 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.579 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 68 | -129 | 2.899 | |
C3 | carbon trimer | 3 | Πu | 63 | 177 | 114 | 0.357 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 553 | 272 | 0.508 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1570 | -613 | 1.390 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2173 | 572 | 0.737 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 497 | -136 | 1.274 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 298 | -116 | 1.388 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 123 | -79 | 1.643 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 658 | -169 | 1.256 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 535 | -250 | 1.466 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.593 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.645 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.346 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.740 | |
H2OH2O | water dimer | 6 | A' | 311 | 446 | 135 | 0.698 | |
H2OH2O | water dimer | 7 | A' | 143 | 224 | 81 | 0.638 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.649 | |
H2OH2O | water dimer | 12 | A" | 88 | -59 | -147 | -1.485 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 244 | -132 | 1.540 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.407 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 310 | -179 | 1.576 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2218 | 597 | 0.731 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.473 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 489 | -304 | 1.622 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 150 | 0.615 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 169 | 0.443 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.505 |
ONNO | NO dimer | 6 | B2 | 429 | 690 | 261 | 0.622 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 51 | -161 | 4.151 |