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
CCSD(T)=FULL/cc-pVDZ
Calculated values were scaled by 0.9632.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.596 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.293 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -273 | -562 | -1.057 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.325 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3013 | 2742 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.623 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.225 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 634 | -812 | 2.281 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 734 | -710 | 1.968 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1422 | 696 | 0.510 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1430 | 800 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2999 | 2748 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3008 | 2806 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.939 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 734 | -2276 | 4.100 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 939 | -320 | 1.340 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3061 | 2298 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3084 | 2961 | 0.040 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.410 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 158 | 99 | 0.373 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.742 | |
CH2NN | diazomethane | 6 | B1 | 406 | 268 | -138 | 1.516 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1021 | -370 | 1.362 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 703 | -1349 | 2.921 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 559 | -471 | 1.841 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 377 | -204 | 1.543 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1038 | -1977 | 2.904 | |
CH2CCH2 | allene | 8 | E | 3086 | 1425 | -1661 | 2.166 | |
C3H6O | Oxetane | 18 | B1 | 90 | -34 | -123 | -2.666 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -329 | -553 | -0.681 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.328 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 732 | -264 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -205 | -655 | -2.199 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 372 | -350 | 1.941 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 266 | -84 | 1.316 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 245 | -127 | 1.517 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 391 | -215 | 1.550 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 440 | 206 | 0.531 |
HCCN | cyanomethylene | 5 | Π | 129 | -427 | -555 | -0.302 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -227 | -629 | -1.769 | |
HClO4 | perchloric acid | 12 | A" | 191 | 142 | -49 | 1.345 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 535 | -1256 | 3.349 | |
H2O2 | Hydrogen peroxide | 2 | A | 1402 | 3562 | 2160 | 0.394 | |
H2O2 | Hydrogen peroxide | 3 | A | 877 | 1401 | 524 | 0.626 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 1382 | 1011 | 0.269 |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 158 | -44 | 1.278 |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 612 | -420 | 1.686 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 980 | 333 | 0.661 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 468 | -439 | 1.939 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 865 | 373 | 0.569 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.273 | |
N2O | Nitrous oxide | 1 | Σ | 2224 | 2626 | 402 | 0.847 | |
N2O | Nitrous oxide | 3 | Π | 589 | 407 | -182 | 1.446 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 296 | -122 | 1.411 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 663 | -441 | 1.665 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 503 | -130 | 1.260 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 611 | -206 | 1.337 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 89 | -23 | 1.257 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -124 | -320 | -1.587 | |
C3 | carbon trimer | 3 | Πu | 63 | 114 | 50 | 0.558 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 535 | 254 | 0.525 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2204 | 1250 | 0.433 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 186 | -263 | 2.412 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 184 | -51 | 1.278 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.383 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2183 | 582 | 0.733 | |
HOClO | Chlorous acid | 4 | A | 592 | 417 | -175 | 1.419 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 650 | -177 | 1.272 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 544 | -241 | 1.442 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.587 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.665 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.695 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.248 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 583 | -158 | 1.271 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1638 | -972 | 1.593 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 455 | -581 | 2.279 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1892 | -718 | 1.379 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1039 | -595 | 1.573 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 908 | -501 | 1.553 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.715 | |
H2OH2O | water dimer | 8 | A' | 103 | 150 | 47 | 0.687 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -142 | 1.609 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 18 | -30 | 2.645 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2156 | 535 | 0.752 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.618 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 168 | 51 | 0.695 |