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/6-311G*
Calculated values were scaled by 0.9574.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 392 | 133 | 0.660 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 346 | 146 | 0.578 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.257 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.678 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -252 | -336 | -0.334 |
C2H2 | Acetylene | 4 | Πg | 612 | 408 | -204 | 1.502 | |
CH3CCH | propyne | 10 | E | 328 | 255 | -73 | 1.285 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 468 | -236 | 1.504 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.462 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 568 | -170 | 1.300 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -257 | -546 | -1.123 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.320 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 55 | -55 | 1.987 |
C10H8 | naphthalene | 27 | B2g | 770 | 423 | -347 | 1.822 | |
C10H8 | naphthalene | 28 | B2g | 461 | -55 | -516 | -8.351 | |
C9H8 | Indene | 40 | A" | 690 | 537 | -153 | 1.285 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 469 | -226 | 1.481 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 477 | -210 | 1.439 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.256 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 173 | -68 | 1.390 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 82 | -27 | 1.325 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.479 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.398 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2974 | 2703 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.361 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.125 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 641 | -805 | 2.255 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 749 | -695 | 1.928 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1452 | 726 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1454 | 824 | 0.433 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2981 | 2730 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2988 | 2786 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 114 | -2896 | 26.395 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 749 | -2261 | 4.020 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 973 | -286 | 1.293 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3036 | 2273 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3058 | 2935 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.744 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.489 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 490 | -194 | 1.396 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 151 | -242 | 2.605 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 147 | -46 | 1.313 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.645 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 164 | -90 | 1.551 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 682 | 274 | 0.598 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.981 |
C4H2 | Diacetylene | 7 | Πg | 482 | -302 | -784 | -1.598 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 491 | -139 | 1.283 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.364 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 229 | -142 | 1.617 | |
C3H6O | Oxetane | 18 | B1 | 90 | 37 | -53 | 2.438 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -54 | -115 | -1.138 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 102 | -122 | 2.194 |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 475 | -197 | 1.414 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.656 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.472 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 218 | -77 | 1.354 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 213 | -113 | 1.534 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.338 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 85 | -23 | 1.266 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -128 | -578 | -3.515 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 247 | -90 | 1.362 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 389 | 132 | 0.660 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 202 | -98 | 1.486 |
ZnO | zinc monoxide | 1 | Σ | 720 | 557 | -163 | 1.292 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 345 | -110 | 1.319 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.669 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 331 | -125 | 1.378 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 105 | -66 | 1.636 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 427 | -179 | 1.419 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 690 | 208 | 0.698 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 451 | 217 | 0.519 |
HCCN | cyanomethylene | 5 | Π | 129 | -429 | -558 | -0.301 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.629 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.348 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -160 | -562 | -2.518 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 153 | -180 | 2.177 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 408 | -1382 | 4.385 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1579 | -751 | 1.475 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 647 | -385 | 1.595 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1031 | 384 | 0.627 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 493 | -414 | 1.840 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 953 | 461 | 0.517 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.082 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.175 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 299 | -89 | 1.297 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.348 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 707 | -396 | 1.560 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.458 |
Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.018 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 63 | -134 | 3.139 | |
C3 | carbon trimer | 3 | Πu | 63 | 34 | -29 | 1.846 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 3162 | 2162 | 0.316 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 249 | -74 | 1.296 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1542 | -641 | 1.416 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2134 | 533 | 0.750 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 565 | -275 | 1.488 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.424 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.476 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.679 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 186 | -141 | 1.755 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 588 | 348 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.337 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.275 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1059 | -350 | 1.330 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.645 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.660 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -113 | 1.429 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -33 | 3.315 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.360 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 614 | 299 | 0.513 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2205 | 584 | 0.735 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.588 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 178 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.534 |
ONNO | NO dimer | 6 | B2 | 429 | 686 | 257 | 0.625 |