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
QCISD/6-31G*
Calculated values were scaled by 0.9523.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.672 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.601 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 59 | -18 | 1.316 |
C6H6 | Benzene | 8 | B2g | 703 | 554 | -149 | 1.268 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -253 | -337 | -0.332 |
C2H2 | Acetylene | 4 | Πg | 612 | 398 | -214 | 1.537 | |
CH3CCH | propyne | 10 | E | 328 | 253 | -75 | 1.295 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -182 | -471 | -1.585 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.295 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.286 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 73 | -37 | 1.504 |
C10H8 | naphthalene | 27 | B2g | 770 | 433 | -337 | 1.779 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 539 | -156 | 1.289 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 536 | -151 | 1.281 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 183 | -58 | 1.316 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 83 | -25 | 1.303 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.476 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.391 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2986 | 2715 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.429 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.202 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 628 | -818 | 2.302 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 749 | -695 | 1.929 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1464 | 738 | 0.496 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1467 | 837 | 0.429 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2991 | 2740 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3001 | 2799 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.171 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.037 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 961 | -298 | 1.311 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3047 | 2284 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3071 | 2948 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -83 | 1.781 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.406 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 254 | -139 | 1.548 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.842 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 159 | -95 | 1.597 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 659 | 251 | 0.619 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.977 |
C4H2 | Diacetylene | 7 | Πg | 482 | 332 | -150 | 1.450 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 485 | -145 | 1.299 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3454 | 854 | 0.753 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 770 | -214 | 1.279 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 236 | -79 | 1.335 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 38 | -124 | 4.304 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 226 | -145 | 1.645 | |
C3H6O | Oxetane | 18 | B1 | 90 | -52 | -141 | -1.739 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -37 | -261 | -6.129 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 539 | -153 | 1.283 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.569 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 217 | -109 | 1.503 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.330 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.327 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 197 | -73 | 1.368 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -164 | -614 | -2.751 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 215 | -122 | 1.571 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 152 | -43 | 1.285 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 100 | -200 | 2.999 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.662 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 336 | -120 | 1.359 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.547 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 412 | -195 | 1.472 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 712 | 230 | 0.677 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 426 | 192 | 0.549 |
HCCN | cyanomethylene | 5 | Π | 129 | -491 | -620 | -0.263 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.637 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 271 | -89 | 1.329 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -165 | -567 | -2.432 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 180 | -153 | 1.853 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 401 | -1390 | 4.466 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1631 | -699 | 1.428 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 266 | -148 | 1.557 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 957 | -253 | 1.264 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.611 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 323 | -95 | 1.296 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 715 | -389 | 1.544 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.469 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 1108 | -385 | 1.347 | |
NO3 | Nitrogen trioxide | 4 | E' | 360 | 119 | -241 | 3.033 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 239 | -94 | 1.391 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 43 | -69 | 2.616 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 79 | -117 | 2.483 | |
C3 | carbon trimer | 3 | Πu | 63 | 47 | -16 | 1.351 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 4454 | 3454 | 0.225 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 255 | -68 | 1.267 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 477 | -138 | 1.290 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -159 | 1.337 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 583 | -257 | 1.441 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.398 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 227 | -332 | 2.463 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.588 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 360 | 124 | 0.655 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 222 | -105 | 1.476 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.319 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1084 | -325 | 1.300 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 363 | -95 | 1.263 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.657 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -125 | 1.497 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 299 | 251 | 0.160 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2203 | 582 | 0.736 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.616 | |
ONNO | NO dimer | 2 | A1 | 239 | 352 | 113 | 0.680 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 187 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 217 | 100 | 0.539 |
ONNO | NO dimer | 6 | B2 | 429 | 679 | 250 | 0.632 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 81 | -131 | 2.605 |