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
B3LYP/6-31G*
Calculated values were scaled by 0.9603.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.291 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.367 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 129 | -130 | 2.006 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.605 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -419 | -503 | -0.201 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 82 | -206 | 3.511 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.522 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.265 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 45 | -23 | 1.511 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.313 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.200 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.539 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2987 | 2716 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.669 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.599 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.368 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 314 | -79 | 1.254 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.015 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 134 | -120 | 1.895 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.282 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 501 | -218 | 1.435 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 585 | 177 | 0.697 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 109 | -131 | 2.199 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 785 | -199 | 1.253 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.498 | |
C3H6O | Oxetane | 18 | B1 | 90 | 62 | -27 | 1.438 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.491 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2410 | 4.607 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 194 | -76 | 1.390 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -166 | -616 | -2.706 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 279 | -71 | 1.255 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.684 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.319 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.304 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.269 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -171 | 1.394 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.541 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 150 | -114 | 1.757 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.568 |
HCCN | cyanomethylene | 5 | Π | 129 | -279 | -408 | -0.462 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.278 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -98 | -500 | -4.088 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.268 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 746 | -1045 | 2.401 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 132 | -33 | 1.254 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.257 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 341 | 134 | 0.606 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.289 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.394 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.268 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 189 | 80 | 0.578 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 68 | -128 | 2.892 | |
C3 | carbon trimer | 3 | Πu | 63 | 178 | 114 | 0.357 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.507 | |
Fe(CO)5 | Iron pentacarbonyl | 5 | A2' | 383 | 300 | -83 | 1.275 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 377 | -98 | 1.259 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 33 | -41 | 2.246 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1571 | -612 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2174 | 573 | 0.736 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 499 | -133 | 1.267 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 300 | -114 | 1.378 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 122 | -80 | 1.657 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.457 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 203 | -356 | 2.749 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.657 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.689 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.337 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1068 | -341 | 1.319 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.663 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.739 | |
H2OH2O | water dimer | 6 | A' | 311 | 445 | 134 | 0.698 | |
H2OH2O | water dimer | 7 | A' | 143 | 224 | 81 | 0.639 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.659 | |
H2OH2O | water dimer | 12 | A" | 88 | -65 | -153 | -1.348 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 241 | -134 | 1.556 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.403 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 593 | 278 | 0.531 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 311 | -178 | 1.573 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2224 | 603 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.470 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -303 | 1.618 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 151 | 0.614 | |
ONNO | NO dimer | 3 | A1 | 135 | 303 | 169 | 0.443 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.503 |
ONNO | NO dimer | 6 | B2 | 429 | 692 | 263 | 0.620 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 49 | -163 | 4.288 |