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 | 345 | 145 | 0.580 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 148 | 64 | 0.570 |
C2H2 | Acetylene | 4 | Πg | 612 | 434 | -178 | 1.410 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3457 | 407 | 0.882 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2672 | 872 | 0.674 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.489 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.444 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 578 | -160 | 1.276 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -259 | -547 | -1.117 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.304 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 64 | -46 | 1.715 |
C10H8 | naphthalene | 12 | Au | 581 | 460 | -121 | 1.264 | |
C10H8 | naphthalene | 27 | B2g | 770 | 422 | -348 | 1.827 | |
C10H8 | naphthalene | 28 | B2g | 461 | -191 | -652 | -2.412 | |
C9H8 | Indene | 40 | A" | 690 | 533 | -157 | 1.295 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 469 | -226 | 1.483 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 504 | -184 | 1.364 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 472 | -215 | 1.456 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 180 | -61 | 1.337 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 84 | -25 | 1.296 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.480 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.397 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 194 | -2766 | 15.277 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 246 | -2714 | 12.053 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 652 | -794 | 2.218 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 760 | -684 | 1.899 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1451 | 725 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1452 | 822 | 0.434 | |
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 | 115 | -2895 | 26.254 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 748 | -2262 | 4.023 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 974 | -285 | 1.292 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.751 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.445 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 481 | -203 | 1.423 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 165 | -228 | 2.378 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.633 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 163 | -91 | 1.556 |
CH2NN | diazomethane | 6 | B1 | 406 | 290 | -116 | 1.400 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 686 | 278 | 0.595 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 124 | -116 | 1.936 |
C4H2 | Diacetylene | 7 | Πg | 482 | -277 | -759 | -1.743 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1023 | -368 | 1.359 | |
C3H6O | Oxetane | 18 | B1 | 90 | 48 | -42 | 1.888 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -64 | -125 | -0.947 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 470 | -202 | 1.431 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.637 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 231 | -64 | 1.275 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.426 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.336 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 85 | -23 | 1.277 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2616 | 432 | 0.835 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.345 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 55 | -395 | 8.250 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 258 | -79 | 1.308 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 137 | 0.651 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 229 | -71 | 1.309 |
ZnS | Zinc sulfide | 1 | Σ | 455 | 351 | -104 | 1.295 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 332 | -124 | 1.375 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 103 | -68 | 1.668 | |
CN | Cyano radical | 1 | Σ | 2042 | 2536 | 494 | 0.805 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2249 | 408 | 0.819 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 727 | 356 | 0.511 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 432 | -175 | 1.405 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 442 | 208 | 0.530 |
HCCN | cyanomethylene | 5 | Π | 129 | -411 | -540 | -0.314 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 304 | 114 | 0.626 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -146 | -548 | -2.745 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 180 | -153 | 1.854 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3136 | 1345 | 0.571 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1590 | -740 | 1.465 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2897 | 1047 | 0.639 | |
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 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1231 | 401 | 0.674 | |
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 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 546 | 192 | 0.648 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1543 | -640 | 1.414 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2135 | 534 | 0.750 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2488 | 1267 | 0.491 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 556 | -229 | 1.413 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.482 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.670 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.682 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 183 | -144 | 1.788 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.269 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.613 | |
H2OH2O | water dimer | 11 | A" | 108 | 162 | 54 | 0.666 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -112 | 1.425 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -33 | 3.267 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 400 | -140 | 1.350 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 615 | 300 | 0.512 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2242 | 621 | 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 |