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
B3PW91/6-311G**
Calculated values were scaled by 0.9631.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.640 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.299 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.408 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.256 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 198 | -60 | 1.304 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 75 | -18 | 1.247 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.627 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.271 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.696 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -468 | -552 | -0.180 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 470 | -234 | 1.497 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.521 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 697 | -199 | 1.285 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 554 | -184 | 1.332 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 228 | -61 | 1.268 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.510 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.287 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 32 | -78 | 3.435 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.539 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2991 | 2720 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.654 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.513 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 169 | 110 | 0.349 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 103 | -27 | 1.264 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.284 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 142 | -112 | 1.784 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 92 | -148 | 2.617 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.675 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.333 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.654 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.292 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 154 | -296 | 2.920 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 112 | -188 | 2.687 |
ZnO | zinc monoxide | 1 | Σ | 720 | 574 | -146 | 1.253 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 354 | -101 | 1.285 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.697 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.317 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.280 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 135 | -35 | 1.257 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -125 | 1.260 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.562 |
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 | 147 | -117 | 1.796 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.640 |
HCCN | cyanomethylene | 5 | Π | 129 | -217 | -346 | -0.594 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.636 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.278 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 173 | -229 | 2.324 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 699 | -1092 | 2.563 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 25 | -47 | 2.890 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 80 | -40 | 1.508 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 459 | -157 | 1.343 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 266 | -122 | 1.457 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.301 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 810 | -294 | 1.363 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.439 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 308 | -79 | 1.258 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 369 | -590 | 2.601 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 760 | -194 | 1.256 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 625 | -184 | 1.294 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 300 | -113 | 1.377 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 130 | -72 | 1.551 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 560 | -225 | 1.401 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.814 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.658 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 251 | -76 | 1.302 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 466 | -134 | 1.287 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
H2OH2O | water dimer | 11 | A" | 108 | 169 | 61 | 0.639 | |
H2OH2O | water dimer | 12 | A" | 88 | 67 | -21 | 1.316 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.511 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 82 | 34 | 0.583 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 586 | 271 | 0.538 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 178 | -311 | 2.743 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2957 | 749 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2235 | 614 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.475 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 503 | -289 | 1.575 | |
ONNO | NO dimer | 1 | A1 | 1868 | 394 | -1475 | 4.748 | |
ONNO | NO dimer | 5 | B2 | 1789 | 702 | -1087 | 2.548 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 194 | -76 | 1.395 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1040 | -256 | 1.246 |