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
B2PLYP/6-31G*
Calculated values were scaled by 0.9492.
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 | 186 | -54 | 1.294 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.412 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.600 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -324 | -408 | -0.259 |
C2H2 | Acetylene | 4 | Πg | 612 | 464 | -148 | 1.318 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -75 | -364 | -3.825 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.417 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.278 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.356 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.315 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.268 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 18 | -69 | 4.909 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 54 | -56 | 2.022 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.532 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.706 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.379 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 289 | -104 | 1.362 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.327 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 148 | -106 | 1.715 |
C6H12N2 | Triethylenediamine | 5 | A1' | 806 | 2929 | 2123 | 0.275 | |
C6H12N2 | Triethylenediamine | 6 | A1' | 630 | 1469 | 839 | 0.429 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 391 | -328 | 1.839 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 612 | 204 | 0.667 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.150 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 290 | 87 | 0.700 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3438 | 838 | 0.756 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 773 | -211 | 1.273 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.703 | |
C3H6O | Oxetane | 18 | B1 | 90 | -17 | -107 | -5.207 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.529 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -189 | -413 | -1.184 |
Zn(CH3)2 | dimethyl zinc | 2 | A1' | 1157 | 2913 | 1756 | 0.397 | |
Zn(CH3)2 | dimethyl zinc | 3 | A1' | 503 | 1246 | 743 | 0.404 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 2979 | 2845 | 0.045 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.617 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 97 | -234 | 3.400 |
HCCCl | Chloroacetylene | 5 | Π | 326 | 253 | -73 | 1.287 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.313 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.345 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 183 | -87 | 1.473 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -184 | -634 | -2.441 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 241 | -96 | 1.399 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -119 | -419 | -2.525 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 591 | -156 | 1.265 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 817 | 267 | 0.673 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.269 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 416 | -191 | 1.459 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 690 | 208 | 0.699 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 141 | -123 | 1.868 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.706 |
HCCN | cyanomethylene | 5 | Π | 129 | -383 | -512 | -0.336 | |
C6H6 | 2,4-Hexadiyne | 2 | A1' | 2265 | 2917 | 652 | 0.777 | |
C6H6 | 2,4-Hexadiyne | 3 | A1' | 1381 | 2232 | 851 | 0.619 | |
C6H6 | 2,4-Hexadiyne | 5 | A1' | 554 | 1238 | 684 | 0.448 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.311 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -157 | -559 | -2.564 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 213 | -120 | 1.565 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 171 | -62 | 1.363 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1006 | -784 | 1.779 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 823 | 451 | 0.452 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 333 | 210 | 0.370 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 338 | 131 | 0.613 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.278 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 208 | -57 | 1.271 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.425 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 178 | 69 | 0.611 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 513 | 233 | 0.546 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 132 | -64 | 1.483 | |
C3 | carbon trimer | 3 | Πu | 63 | 170 | 106 | 0.374 | |
C5H5- | cylopentadienyl anion | 6 | E1' | 1455 | 3009 | 1554 | 0.483 | |
C5H5- | cylopentadienyl anion | 7 | E1' | 1003 | 1433 | 430 | 0.700 | |
C5H5- | cylopentadienyl anion | 11 | E2' | 1020 | 2985 | 1965 | 0.342 | |
C5H5- | cylopentadienyl anion | 12 | E2' | 854 | 1362 | 508 | 0.627 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1580 | -603 | 1.382 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2185 | 584 | 0.733 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 496 | -137 | 1.276 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1296 | 717 | 0.447 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 556 | 180 | 0.676 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.647 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.632 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.672 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 465 | -135 | 1.291 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1071 | -338 | 1.315 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 4146 | 3297 | 0.205 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.659 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.739 | |
H2OH2O | water dimer | 7 | A' | 143 | 216 | 73 | 0.661 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.683 | |
H2OH2O | water dimer | 12 | A" | 88 | 25 | -63 | 3.523 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.833 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 208 | -76 | 1.367 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.401 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2143 | 522 | 0.756 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.482 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.543 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.691 | |
ONNO | NO dimer | 3 | A1 | 135 | 303 | 169 | 0.444 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 647 | 218 | 0.663 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.291 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 8812 | 8277 | 0.061 | |
C60 | Buckminsterfullerene | 46 | Hu | 403 | -6306 | -6709 | -0.064 |