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
TPSSh/6-31G*
Calculated values were scaled by 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.661 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.336 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.366 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 99 | -27 | 1.272 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 155 | -104 | 1.670 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 66 | -27 | 1.410 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 338 | 138 | 0.592 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 258 | -68 | 1.264 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.300 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -377 | -462 | -0.223 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 75 | -213 | 3.827 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.516 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.288 |
CF3Br | Bromotrifluoromethane | 1 | A1 | 1089 | 315 | -774 | 3.452 | |
CF3Br | Bromotrifluoromethane | 3 | A1 | 349 | 709 | 360 | 0.492 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 43 | -25 | 1.572 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 197 | -79 | 1.399 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -18 | -105 | -4.709 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 35 | -75 | 3.106 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 398 | -1044 | 3.621 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.695 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 311 | -82 | 1.263 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 229 | -60 | 1.261 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.673 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 139 | -115 | 1.834 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 154 | -39 | 1.253 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 54 | -21 | 1.386 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 479 | -240 | 1.500 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 602 | 194 | 0.678 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.308 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.390 | |
C6H4 | Benzyne | 24 | B2 | 472 | 368 | -104 | 1.283 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.681 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3431 | 831 | 0.758 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 249 | -79 | 1.317 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 777 | -207 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.409 | |
C3H6O | Oxetane | 18 | B1 | 90 | 10 | -80 | 9.365 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.543 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -84 | -308 | -2.664 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.604 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.485 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.304 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.327 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.258 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.341 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 113 | -157 | 2.388 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -210 | -660 | -2.146 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -191 | -491 | -1.568 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.271 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 579 | -168 | 1.291 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -269 | -641 | -1.379 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 896 | 347 | 0.613 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.308 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 420 | -187 | 1.444 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 692 | 210 | 0.697 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.314 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 153 | -111 | 1.725 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -321 | -450 | -0.401 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.314 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -168 | -570 | -2.390 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 242 | -91 | 1.374 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.314 | |
HClO4 | perchloric acid | 12 | A" | 191 | 145 | -46 | 1.315 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1022 | -769 | 1.752 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 174 | -54 | 1.307 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 338 | 131 | 0.612 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 535 | 262 | 0.510 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.298 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 808 | -296 | 1.366 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 196 | -69 | 1.352 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 303 | -84 | 1.278 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.634 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 146 | -50 | 1.341 | |
C3 | carbon trimer | 3 | Πu | 63 | 128 | 64 | 0.497 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1591 | -592 | 1.372 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2201 | 600 | 0.727 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 484 | -148 | 1.307 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.432 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.844 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.720 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.329 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.295 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1069 | -340 | 1.318 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.727 | |
H2OH2O | water dimer | 6 | A' | 311 | 450 | 139 | 0.691 | |
H2OH2O | water dimer | 7 | A' | 143 | 228 | 85 | 0.626 | |
H2OH2O | water dimer | 11 | A" | 108 | 176 | 68 | 0.613 | |
H2OH2O | water dimer | 12 | A" | 88 | 48 | -40 | 1.819 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 242 | -133 | 1.551 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 90 | 42 | 0.533 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 381 | -159 | 1.417 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 590 | 275 | 0.534 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 364 | -125 | 1.342 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2192 | 571 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.534 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.617 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 156 | 0.605 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 166 | 0.447 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.495 |
ONNO | NO dimer | 6 | B2 | 429 | 677 | 248 | 0.634 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 197 | -73 | 1.371 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -35 | -247 | -5.976 |