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(T)=FULL/6-31+G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.627 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2035 | 1275 | 0.373 | |
CH3CCH | propyne | 10 | E | 328 | 249 | -79 | 1.315 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 137 | -35 | 1.251 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 991 | 527 | 0.468 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.252 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 431 | -1011 | 3.347 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 861 | -290 | 1.337 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3160 | 2889 | 0.086 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.338 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 254 | -2706 | 11.662 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 661 | -785 | 2.187 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 772 | -672 | 1.871 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1525 | 799 | 0.476 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1528 | 898 | 0.412 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3155 | 2904 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3165 | 2963 | 0.064 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 140 | -2870 | 21.499 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 785 | -2225 | 3.836 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 1013 | -246 | 1.242 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3220 | 2457 | 0.237 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3245 | 3122 | 0.038 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 389 | -85 | 1.219 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 210 | -183 | 1.874 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 109 | -35 | 1.318 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 436 | -103 | 1.236 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1038 | -353 | 1.340 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1287 | 397 | 0.691 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 716 | -1336 | 2.867 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 561 | -469 | 1.837 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 382 | -199 | 1.520 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1086 | -1929 | 2.775 | |
CH2CCH2 | allene | 8 | E | 3086 | 1520 | -1566 | 2.030 | |
C3H6O | Oxetane | 18 | B1 | 90 | -100 | -190 | -0.899 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 158 | 97 | 0.386 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -238 | -462 | -0.940 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 698 | -2381 | 4.413 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 449 | 154 | 0.657 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 212 | -114 | 1.535 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.322 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 780 | -216 | 1.277 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 250 | -200 | 1.799 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 226 | -56 | 1.245 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 170 | -167 | 1.979 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 153 | -42 | 1.275 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 547 | 290 | 0.469 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 290 | -60 | 1.207 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 488 | -119 | 1.243 |
CH2 | Methylene | 1 | A1 | 2806 | 3207 | 401 | 0.875 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 717 | 235 | 0.673 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.521 |
HCCN | cyanomethylene | 5 | Π | 129 | -526 | -655 | -0.245 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 311 | 121 | 0.611 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 30 | -372 | 13.570 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 624 | -408 | 1.654 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1017 | 370 | 0.636 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 474 | -433 | 1.915 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 900 | 408 | 0.546 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 319 | 112 | 0.649 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.291 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.676 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -82 | -193 | -1.369 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -77 | -274 | -2.540 | |
C3 | carbon trimer | 3 | Πu | 63 | -83 | -146 | -0.769 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.531 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 104 | -56 | 1.538 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 557 | 276 | 0.504 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2345 | 1391 | 0.407 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1676 | -507 | 1.302 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2320 | 719 | 0.690 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3042 | 490 | 0.839 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 587 | -198 | 1.337 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 239 | -320 | 2.343 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 439 | -223 | 1.507 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 375 | 139 | 0.630 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1743 | -867 | 1.498 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 494 | -542 | 2.097 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 2007 | -603 | 1.300 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1133 | -501 | 1.443 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 971 | -438 | 1.451 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 376 | -83 | 1.219 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 495 | 187 | 0.622 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 304 | -188 | 1.620 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.330 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3149 | 941 | 0.701 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -284 | 1.560 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 185 | 68 | 0.634 |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 314 | -63 | 1.202 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 170 | 70 | 0.587 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4105 | 411 | 0.900 |