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
CCD/6-311G**
Calculated values were scaled by 0.9551.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 327 | 127 | 0.611 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 154 | 70 | 0.546 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3453 | 403 | 0.883 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2676 | 876 | 0.673 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.485 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.437 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 708 | -188 | 1.266 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 582 | -156 | 1.269 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -280 | -569 | -1.031 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.296 | |
C10H8 | naphthalene | 12 | Au | 581 | 447 | -134 | 1.301 | |
C10H8 | naphthalene | 27 | B2g | 770 | 418 | -352 | 1.840 | |
C10H8 | naphthalene | 28 | B2g | 461 | -286 | -747 | -1.610 | |
C9H8 | Indene | 40 | A" | 690 | 531 | -159 | 1.299 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 466 | -229 | 1.490 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 446 | -241 | 1.539 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.397 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 194 | -2766 | 15.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 247 | -2713 | 11.996 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 656 | -790 | 2.204 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 766 | -678 | 1.886 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1441 | 715 | 0.504 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1444 | 814 | 0.436 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2994 | 2743 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3001 | 2799 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 116 | -2894 | 25.854 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 750 | -2260 | 4.016 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 971 | -288 | 1.297 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3049 | 2286 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3070 | 2947 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.399 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.395 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 91 | -302 | 4.300 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.633 | |
CH2NN | diazomethane | 6 | B1 | 406 | 310 | -96 | 1.312 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 691 | 283 | 0.591 |
C4H2 | Diacetylene | 7 | Πg | 482 | 232 | -250 | 2.078 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1023 | -368 | 1.360 | |
C3H6O | Oxetane | 18 | B1 | 90 | 57 | -33 | 1.569 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -64 | -125 | -0.947 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 444 | -228 | 1.515 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.624 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 258 | -68 | 1.262 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 187 | -72 | 1.385 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2616 | 432 | 0.835 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 81 | -369 | 5.529 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 264 | -73 | 1.277 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 351 | -104 | 1.295 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 330 | -126 | 1.382 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 109 | -62 | 1.575 | |
CN | Cyano radical | 1 | Σ | 2042 | 2536 | 494 | 0.805 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2253 | 413 | 0.817 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 760 | 389 | 0.489 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 788 | 239 | 0.697 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 409 | -197 | 1.481 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -372 | -501 | -0.347 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 304 | 114 | 0.625 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -141 | -543 | -2.844 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3136 | 1345 | 0.571 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2902 | 1052 | 0.637 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 662 | -370 | 1.560 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1054 | 407 | 0.614 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 504 | -403 | 1.799 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 989 | 497 | 0.498 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.043 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 51 | -69 | 2.338 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 298 | -89 | 1.299 | |
O3 | Ozone | 3 | B2 | 1042 | 1643 | 601 | 0.634 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2816 | 940 | 0.666 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3545 | 1927 | 0.456 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.457 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1630 | 628 | 0.615 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 83 | -29 | 1.350 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -151 | -348 | -1.298 | |
C3 | carbon trimer | 3 | Πu | 63 | 103 | 40 | 0.614 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 567 | 286 | 0.496 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1595 | -588 | 1.369 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2207 | 606 | 0.725 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2486 | 1266 | 0.491 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 544 | -241 | 1.442 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.514 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.676 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.696 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 183 | -144 | 1.788 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 588 | 348 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1064 | -345 | 1.324 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.613 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.467 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -33 | 3.247 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 400 | -140 | 1.348 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2243 | 622 | 0.723 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 513 | -1014 | 2.978 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 181 | 0.426 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.513 |
ONNO | NO dimer | 6 | B2 | 429 | 693 | 264 | 0.619 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 585 | 179 | 0.693 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 578 | 198 | 0.657 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 799 | -211 | 1.264 |