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 0.9414.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 210 | 65 | 0.692 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 49 | -28 | 1.575 |
C6H6 | Benzene | 8 | B2g | 703 | 539 | -164 | 1.303 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 307 | 93 | 0.698 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -202 | -287 | -0.415 |
C2H2 | Acetylene | 4 | Πg | 612 | 438 | -174 | 1.397 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -139 | -428 | -2.073 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.299 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.301 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.388 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 70 | -40 | 1.570 |
C10H8 | naphthalene | 27 | B2g | 770 | 424 | -346 | 1.817 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 526 | -169 | 1.322 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 521 | -154 | 1.297 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 537 | -151 | 1.281 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 521 | -166 | 1.320 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 173 | -68 | 1.390 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 81 | -27 | 1.336 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 188 | -2772 | 15.776 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.344 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 623 | -823 | 2.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.946 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1453 | 727 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1457 | 827 | 0.432 | |
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 | 110 | -2900 | 27.481 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 736 | -2274 | 4.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 951 | -308 | 1.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3051 | 2288 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3075 | 2952 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.794 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 143 | 84 | 0.413 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 530 | -155 | 1.292 | |
C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.295 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 267 | -126 | 1.473 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.863 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 159 | -95 | 1.593 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 636 | 228 | 0.642 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 113 | -127 | 2.121 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 530 | -155 | 1.292 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 758 | -226 | 1.298 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 42 | -120 | 3.889 | |
C3H6O | Oxetane | 18 | B1 | 90 | -53 | -143 | -1.702 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -102 | -326 | -2.199 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 514 | -178 | 1.346 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 518 | -154 | 1.297 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.610 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.483 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 231 | -95 | 1.409 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 191 | -68 | 1.357 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.333 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 195 | -75 | 1.384 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -160 | -610 | -2.816 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 215 | -122 | 1.569 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 150 | -45 | 1.300 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 99 | -201 | 3.029 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 107 | -64 | 1.601 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 395 | -212 | 1.536 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 710 | 228 | 0.679 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 856 | -280 | 1.327 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 117 | -147 | 2.248 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 85 | -273 | 4.191 |
HCCN | cyanomethylene | 5 | Π | 129 | -486 | -615 | -0.265 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 263 | -97 | 1.367 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -178 | -580 | -2.263 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 178 | -155 | 1.874 | |
HClO4 | perchloric acid | 12 | A" | 191 | 143 | -48 | 1.333 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 396 | -1394 | 4.518 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 263 | -151 | 1.575 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 946 | -264 | 1.280 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 615 | -417 | 1.678 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1004 | 357 | 0.645 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 464 | -443 | 1.956 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 934 | 442 | 0.527 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 335 | 128 | 0.618 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 319 | -99 | 1.311 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 707 | -397 | 1.562 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.474 |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 236 | -96 | 1.407 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 42 | -69 | 2.647 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 78 | -118 | 2.512 | |
C3 | carbon trimer | 3 | Πu | 63 | 46 | -17 | 1.367 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 4403 | 3403 | 0.227 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 252 | -71 | 1.281 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 471 | -143 | 1.304 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1574 | -609 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.735 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 462 | -171 | 1.370 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 576 | -264 | 1.458 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.522 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 415 | -247 | 1.594 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 219 | -108 | 1.493 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.286 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.305 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 359 | -100 | 1.277 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.676 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.520 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.403 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2178 | 557 | 0.744 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 485 | -308 | 1.635 | |
ONNO | NO dimer | 2 | A1 | 239 | 348 | 108 | 0.688 | |
ONNO | NO dimer | 3 | A1 | 135 | 318 | 184 | 0.423 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.546 |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 242 | 0.639 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 80 | -132 | 2.636 |