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
PBEPBE/6-31G**
Calculated values were scaled by 0.9863.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.634 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.290 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 107 | -30 | 1.285 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 104 | -22 | 1.217 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 75 | -183 | 3.428 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 63 | -30 | 1.477 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 334 | 134 | 0.600 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.248 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.263 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -610 | -694 | -0.138 |
C2H2 | Acetylene | 4 | Πg | 612 | 481 | -131 | 1.273 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 151 | -138 | 1.909 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.580 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 126 | -40 | 1.314 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 43 | -25 | 1.586 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 205 | -71 | 1.346 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.232 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.247 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3019 | 2748 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.653 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 176 | 117 | 0.336 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 97 | -33 | 1.336 |
CHSNH2 | thioformamide | 12 | A" | 393 | 321 | -72 | 1.224 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 414 | -94 | 1.227 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 236 | -53 | 1.227 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 15 | -45 | 4.070 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.818 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.245 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 340 | -81 | 1.236 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 269 | -66 | 1.244 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 109 | -145 | 2.328 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 55 | -20 | 1.355 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 466 | -253 | 1.542 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 497 | -117 | 1.235 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 899 | -212 | 1.236 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 87 | -153 | 2.751 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.373 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 312 | 109 | 0.652 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 774 | -210 | 1.272 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.286 | |
C3H6O | Oxetane | 12 | A2 | 986 | 809 | -177 | 1.218 | |
C3H6O | Oxetane | 18 | B1 | 90 | -14 | -104 | -6.504 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.493 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -217 | -441 | -1.032 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2423 | 4.696 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 266 | -60 | 1.227 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.287 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.228 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 136 | -50 | 1.365 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -128 | -578 | -3.510 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 251 | -86 | 1.343 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -35 | 1.219 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 205 | -51 | 1.250 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.287 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.693 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.339 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.297 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 523 | -127 | 1.244 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.310 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 459 | -147 | 1.320 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 436 | 202 | 0.536 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 870 | -266 | 1.306 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 157 | -107 | 1.676 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.421 |
HCCN | cyanomethylene | 5 | Π | 129 | -292 | -421 | -0.441 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.314 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 135 | -267 | 2.986 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.651 | |
HClO4 | perchloric acid | 12 | A" | 191 | 132 | -59 | 1.449 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 320 | -85 | 1.266 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1132 | -658 | 1.581 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 158 | -36 | 1.228 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 133 | -32 | 1.241 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 306 | -71 | 1.233 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.335 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 346 | 139 | 0.598 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 196 | -46 | 1.234 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 340 | -75 | 1.219 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 259 | -69 | 1.268 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 356 | -86 | 1.243 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 551 | -135 | 1.244 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 513 | -129 | 1.251 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.299 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 853 | -251 | 1.294 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.410 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.449 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 440 | -113 | 1.257 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 430 | -94 | 1.219 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 296 | -91 | 1.309 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 178 | 69 | 0.614 | |
C3 | carbon trimer | 3 | Πu | 63 | 110 | 46 | 0.579 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.531 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1161 | 411 | 0.646 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 521 | -132 | 1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.394 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2166 | 565 | 0.739 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 691 | -171 | 1.247 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.247 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 464 | -169 | 1.364 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 222 | -51 | 1.232 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1269 | -312 | 1.246 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.288 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.358 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 195 | -364 | 2.865 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.640 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.689 | |
B2H6 | Diborane | 14 | B2u | 369 | 300 | -68 | 1.227 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.346 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.366 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.762 | |
H2OH2O | water dimer | 6 | A' | 311 | 475 | 164 | 0.654 | |
H2OH2O | water dimer | 7 | A' | 143 | 236 | 93 | 0.605 | |
H2OH2O | water dimer | 11 | A" | 108 | 186 | 78 | 0.582 | |
H2OH2O | water dimer | 12 | A" | 88 | -117 | -205 | -0.754 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 230 | -146 | 1.634 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 103 | 55 | 0.466 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 171 | -53 | 1.307 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.394 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 169 | -320 | 2.887 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.519 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.588 | |
ONNO | NO dimer | 2 | A1 | 239 | 384 | 144 | 0.624 | |
ONNO | NO dimer | 3 | A1 | 135 | 291 | 157 | 0.462 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 661 | 232 | 0.650 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 299 | -107 | 1.359 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 158 | -112 | 1.711 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -87 | -299 | -2.429 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1049 | -247 | 1.236 |