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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
PBEPBEultrafine/6-31G*
Calculated values were scaled by 0.9835.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 212 | 67 | 0.684 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.633 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.301 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.356 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 161 | -98 | 1.609 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 60 | -33 | 1.540 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 343 | 143 | 0.584 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 262 | -64 | 1.243 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.300 | |
C2H2 | Acetylene | 4 | Πg | 612 | 445 | -167 | 1.376 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 68 | -220 | 4.230 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.670 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.275 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 47 | -21 | 1.452 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 19 | -68 | 4.553 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 17 | -93 | 6.455 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.255 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.533 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3006 | 2735 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.668 | |
C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.227 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 293 | -100 | 1.341 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 413 | -95 | 1.230 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.228 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.251 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 143 | -111 | 1.775 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.235 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.257 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 592 | 184 | 0.690 |
C4H2 | Diacetylene | 8 | Πu | 630 | 503 | -127 | 1.253 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3448 | 848 | 0.754 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.295 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 773 | -211 | 1.272 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.406 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.643 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.494 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -230 | -454 | -0.973 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2423 | 4.694 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 585 | -136 | 1.233 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.320 |
HCCCl | Chloroacetylene | 5 | Π | 326 | 254 | -72 | 1.283 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.226 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 144 | -42 | 1.290 |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 139 | -31 | 1.221 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -147 | -597 | -3.070 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 251 | -86 | 1.341 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 910 | -253 | 1.277 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 590 | -319 | 1.541 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | -32 | -95 | -1.956 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -36 | 1.223 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 205 | -51 | 1.251 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.291 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.681 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 339 | -117 | 1.344 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.301 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 521 | -129 | 1.248 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 137 | -33 | 1.240 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -153 | 1.337 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 446 | 212 | 0.525 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.306 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 163 | -101 | 1.621 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 107 | -251 | 3.334 |
HCCN | cyanomethylene | 5 | Π | 129 | -306 | -435 | -0.422 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.641 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.323 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 112 | -290 | 3.594 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 201 | -132 | 1.656 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.268 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1129 | -662 | 1.587 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.233 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 132 | -33 | 1.249 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 305 | -73 | 1.238 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.330 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 345 | 138 | 0.600 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 193 | -49 | 1.252 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 314 | -76 | 1.243 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 257 | -71 | 1.278 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 354 | -88 | 1.250 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 550 | -136 | 1.248 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 515 | -127 | 1.246 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 319 | -99 | 1.309 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 850 | -253 | 1.298 | |
S8 | Octasulfur | 3 | B1 | 411 | 311 | -100 | 1.320 | |
S8 | Octasulfur | 10 | E3 | 437 | 357 | -80 | 1.223 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.416 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 139 | 76 | 0.454 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 439 | -114 | 1.261 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 296 | -91 | 1.308 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 177 | 68 | 0.615 | |
C3 | carbon trimer | 3 | Πu | 63 | 109 | 46 | 0.581 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 210 | -113 | 1.535 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1163 | 413 | 0.645 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 523 | -130 | 1.249 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1572 | -611 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2174 | 573 | 0.736 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 690 | -172 | 1.249 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.248 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1291 | -290 | 1.225 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 655 | -172 | 1.263 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 573 | -212 | 1.370 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.599 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.644 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.677 | |
B2H6 | Diborane | 14 | B2u | 369 | 294 | -74 | 1.253 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 762 | -274 | 1.360 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.271 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.763 | |
H2OH2O | water dimer | 6 | A' | 311 | 493 | 182 | 0.631 | |
H2OH2O | water dimer | 7 | A' | 143 | 250 | 107 | 0.573 | |
H2OH2O | water dimer | 11 | A" | 108 | 188 | 80 | 0.574 | |
H2OH2O | water dimer | 12 | A" | 88 | -134 | -222 | -0.655 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -142 | 1.610 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 103 | 55 | 0.465 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 170 | -54 | 1.314 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.399 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 298 | -191 | 1.641 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2182 | 561 | 0.743 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.516 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -295 | 1.592 | |
ONNO | NO dimer | 2 | A1 | 239 | 381 | 142 | 0.628 | |
ONNO | NO dimer | 3 | A1 | 135 | 290 | 156 | 0.463 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.496 |
ONNO | NO dimer | 6 | B2 | 429 | 659 | 230 | 0.651 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 309 | -97 | 1.313 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 158 | -112 | 1.708 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -87 | -299 | -2.425 |