Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/cc-pVDZ
Calculated values were scaled by 0.959.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 334 | 134 | 0.598 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2003 | 1243 | 0.379 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.334 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.252 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.542 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 188 | -2772 | 15.704 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.288 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 631 | -815 | 2.293 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 730 | -714 | 1.979 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1416 | 690 | 0.513 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1424 | 794 | 0.442 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2985 | 2734 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2994 | 2792 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 731 | -2279 | 4.119 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 935 | -324 | 1.347 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3047 | 2284 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3069 | 2946 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.732 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 123 | -270 | 3.187 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.764 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.370 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 698 | -1354 | 2.941 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 556 | -474 | 1.853 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 374 | -207 | 1.552 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1033 | -1982 | 2.918 | |
CH2CCH2 | allene | 8 | E | 3086 | 1418 | -1668 | 2.176 | |
C3H6O | Oxetane | 18 | B1 | 90 | -36 | -125 | -2.515 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -337 | -561 | -0.666 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 654 | -2424 | 4.705 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.335 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 728 | -268 | 1.368 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -207 | -657 | -2.169 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.329 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 269 | -103 | 1.383 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 389 | -217 | 1.558 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
HCCN | cyanomethylene | 5 | Π | 129 | -428 | -557 | -0.301 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -226 | -628 | -1.781 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 601 | -431 | 1.717 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 967 | 320 | 0.669 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 456 | -451 | 1.990 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 855 | 363 | 0.576 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 31 | -41 | 2.290 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 291 | -127 | 1.439 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 753 | -193 | 1.256 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 886 | -224 | 1.252 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 87 | -25 | 1.286 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 804 | -229 | 1.285 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -109 | -306 | -1.795 | |
C3 | carbon trimer | 3 | Πu | 63 | 108 | 44 | 0.589 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 117 | -43 | 1.371 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 529 | 248 | 0.531 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2194 | 1240 | 0.435 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1571 | -612 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2174 | 573 | 0.736 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 647 | -193 | 1.299 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.449 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.598 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.673 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 357 | -90 | 1.253 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 580 | -161 | 1.278 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1630 | -980 | 1.601 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 452 | -584 | 2.290 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1884 | -726 | 1.385 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1034 | -600 | 1.580 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 903 | -506 | 1.560 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.729 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.691 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.645 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.392 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2140 | 519 | 0.757 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.599 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 185 | 68 | 0.634 |