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)/cc-pVDZ
Calculated values were scaled by 0.9531.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.603 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.371 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -270 | -354 | -0.312 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2061 | 1301 | 0.369 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -274 | -563 | -1.053 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.337 | |
C10H8 | naphthalene | 27 | B2g | 770 | 540 | -230 | 1.426 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 404 | -1038 | 3.572 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2975 | 2704 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 187 | -2773 | 15.830 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.398 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 625 | -821 | 2.314 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 724 | -720 | 1.995 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1405 | 679 | 0.517 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1413 | 783 | 0.446 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2962 | 2711 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2970 | 2768 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.360 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 726 | -2284 | 4.147 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 929 | -330 | 1.355 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3023 | 2260 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3045 | 2922 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.747 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.423 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.378 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 111 | -282 | 3.552 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.784 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.381 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 693 | -1359 | 2.963 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 552 | -478 | 1.867 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 371 | -210 | 1.564 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1025 | -1990 | 2.941 | |
CH2CCH2 | allene | 8 | E | 3086 | 1408 | -1678 | 2.193 | |
C3H6O | Oxetane | 18 | B1 | 90 | -35 | -125 | -2.572 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -340 | -564 | -0.658 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2431 | 4.755 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 192 | -67 | 1.351 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 722 | -274 | 1.380 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -214 | -664 | -2.106 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2644 | 1922 | 0.273 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.341 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.691 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 325 | -131 | 1.401 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 119 | -52 | 1.441 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 244 | -128 | 1.525 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 383 | -223 | 1.582 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 436 | 202 | 0.537 |
HCCN | cyanomethylene | 5 | Π | 129 | -431 | -560 | -0.299 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.660 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -237 | -639 | -1.699 | |
HClO4 | perchloric acid | 12 | A" | 191 | 137 | -54 | 1.396 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 878 | -913 | 2.040 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.964 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 627 | -163 | 1.260 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 288 | -130 | 1.452 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 745 | -201 | 1.269 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 877 | -233 | 1.266 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 637 | -466 | 1.732 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 87 | -24 | 1.279 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 801 | -232 | 1.289 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -135 | -331 | -1.456 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 30 | 0.680 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 2212 | 1212 | 0.452 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 115 | -45 | 1.396 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 525 | 244 | 0.535 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 229 | -220 | 1.958 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1552 | -631 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
HOClO | Chlorous acid | 4 | A | 592 | 416 | -175 | 1.422 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 637 | -203 | 1.320 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 535 | -250 | 1.467 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.634 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.699 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 354 | -93 | 1.263 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 575 | 335 | 0.417 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 754 | -282 | 1.373 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 447 | -153 | 1.342 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.744 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 231 | -144 | 1.626 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 16 | -32 | 2.951 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.404 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2949 | 741 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2123 | 502 | 0.764 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 321 | -169 | 1.529 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 479 | -1048 | 3.188 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 182 | 65 | 0.643 |