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
CCSD(T)/6-31G*
Calculated values were scaled by 0.9621.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 208 | 63 | 0.698 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.596 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.700 | |
C6H6 | Benzene | 8 | B2g | 703 | 515 | -188 | 1.366 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.695 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -276 | -360 | -0.305 |
C2H2 | Acetylene | 4 | Πg | 612 | 319 | -293 | 1.919 | |
CH3CCH | propyne | 9 | E | 633 | 482 | -151 | 1.312 | |
CH3CCH | propyne | 10 | E | 328 | 213 | -115 | 1.542 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -201 | -490 | -1.437 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.365 | |
C10H8 | naphthalene | 27 | B2g | 770 | 420 | -350 | 1.832 | |
C10H8 | naphthalene | 28 | B2g | 461 | 289 | -172 | 1.595 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 538 | -150 | 1.278 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 491 | -196 | 1.399 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 178 | -63 | 1.352 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.467 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 831 | -320 | 1.385 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 490 | -140 | 1.285 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.416 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.207 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 625 | -821 | 2.313 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 745 | -699 | 1.938 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1470 | 744 | 0.494 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1475 | 845 | 0.427 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3005 | 2754 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3016 | 2814 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.086 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 748 | -2262 | 4.023 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 962 | -297 | 1.308 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3063 | 2300 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3088 | 2965 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.776 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 142 | 83 | 0.414 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 133 | -34 | 1.252 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 227 | -166 | 1.732 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.831 | |
CH2NN | diazomethane | 6 | B1 | 406 | 317 | -89 | 1.282 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 678 | 270 | 0.602 |
C4H2 | Diacetylene | 7 | Πg | 482 | 105 | -377 | 4.597 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 424 | -206 | 1.486 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 696 | -1356 | 2.946 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 545 | -485 | 1.891 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 371 | -210 | 1.565 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 65 | -25 | 1.392 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1053 | -1962 | 2.864 | |
CH2CCH2 | allene | 8 | E | 3086 | 1455 | -1631 | 2.121 | |
C3H6O | Oxetane | 18 | B1 | 90 | -71 | -161 | -1.270 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -275 | -499 | -0.814 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 262 | -410 | 2.569 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.621 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 156 | -170 | 2.086 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 749 | -247 | 1.330 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 114 | -156 | 2.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -170 | -620 | -2.648 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 222 | -60 | 1.269 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 174 | -163 | 1.935 | |
HCCCN | Cyanoacetylene | 6 | Π | 499 | 398 | -101 | 1.254 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 145 | -51 | 1.352 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 119 | -181 | 2.527 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 517 | -133 | 1.258 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 296 | -76 | 1.256 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 416 | -191 | 1.459 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 715 | 233 | 0.674 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
HCCN | cyanomethylene | 5 | Π | 129 | -504 | -633 | -0.256 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.635 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -165 | -567 | -2.439 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 80 | -253 | 4.187 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 680 | -1111 | 2.635 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 613 | -419 | 1.684 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1004 | 357 | 0.645 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 462 | -445 | 1.964 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 915 | 423 | 0.538 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 342 | 135 | 0.606 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 318 | -100 | 1.315 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 672 | -432 | 1.643 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 502 | -131 | 1.260 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 629 | -189 | 1.300 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 50 | -62 | 2.253 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 100 | -97 | 1.972 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 229 | -94 | 1.408 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 123 | -37 | 1.299 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 543 | 262 | 0.517 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1581 | -602 | 1.381 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2187 | 586 | 0.732 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 477 | -156 | 1.327 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 119 | -83 | 1.698 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 568 | -217 | 1.381 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 228 | -331 | 2.453 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 419 | -243 | 1.580 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 364 | 128 | 0.648 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.255 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 479 | -121 | 1.252 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1086 | -323 | 1.297 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 487 | 179 | 0.632 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.672 | |
H2OH2O | water dimer | 11 | A" | 108 | 154 | 46 | 0.700 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -126 | 1.503 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -32 | 3.108 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.523 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2995 | 787 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2171 | 550 | 0.747 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 496 | -1031 | 3.077 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 171 | 54 | 0.683 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 57 | -155 | 3.722 |