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
MP4=FULL/6-31G*
Calculated values were scaled by 0.9616.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 337 | 137 | 0.593 |
C2H2 | Acetylene | 4 | Πg | 612 | 324 | -288 | 1.889 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3566 | 517 | 0.855 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2758 | 958 | 0.653 | |
CH3CCH | propyne | 9 | E | 633 | 483 | -150 | 1.310 | |
CH3CCH | propyne | 10 | E | 328 | 224 | -104 | 1.463 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -180 | -469 | -1.603 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.348 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 517 | -170 | 1.329 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.458 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 833 | -318 | 1.382 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3014 | 2743 | 0.090 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 489 | -141 | 1.288 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.398 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.158 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 630 | -816 | 2.296 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 748 | -696 | 1.931 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1470 | 744 | 0.494 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1475 | 845 | 0.427 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3005 | 2754 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3015 | 2813 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.816 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 749 | -2261 | 4.021 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 963 | -296 | 1.308 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3065 | 2302 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3089 | 2966 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 226 | -167 | 1.737 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 222 | -260 | 2.172 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 416 | -214 | 1.515 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.356 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 693 | -1359 | 2.963 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 544 | -486 | 1.895 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 370 | -211 | 1.571 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 68 | -22 | 1.325 | |
C3H6O | Oxetane | 18 | B1 | 90 | -78 | -168 | -1.153 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.548 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -409 | -633 | -0.549 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 260 | -412 | 2.589 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.576 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 182 | -144 | 1.789 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.316 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2649 | 465 | 0.824 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.328 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -175 | -625 | -2.579 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 226 | -56 | 1.250 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 193 | -144 | 1.743 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 633 | -802 | 2.268 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1363 | 640 | 0.530 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 503 | -147 | 1.293 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1814 | 444 | 0.755 | |
CN | Cyano radical | 1 | Σ | 2042 | 2591 | 548 | 0.788 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2319 | 478 | 0.794 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 727 | 356 | 0.511 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 406 | -201 | 1.495 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 726 | 244 | 0.664 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
HCCN | cyanomethylene | 5 | Π | 129 | -471 | -600 | -0.274 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.630 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -186 | -588 | -2.159 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2868 | 1078 | 0.624 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1460 | -413 | 1.283 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2958 | 1108 | 0.625 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1304 | 474 | 0.636 | |
O3 | Ozone | 3 | B2 | 1042 | 1538 | 496 | 0.678 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3645 | 1769 | 0.515 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1846 | -498 | 1.270 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 990 | -407 | 1.411 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 501 | -132 | 1.262 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 636 | -182 | 1.286 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.636 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 588 | -167 | 1.283 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 565 | -529 | 1.936 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 2635 | 2302 | 0.126 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2331 | 1330 | 0.430 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -42 | -153 | -2.686 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 733 | -223 | 1.305 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1480 | 447 | 0.698 | |
C3 | carbon trimer | 3 | Πu | 63 | 182 | 119 | 0.348 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1603 | 603 | 0.624 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 540 | 259 | 0.520 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 332 | -627 | 2.885 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1593 | -590 | 1.370 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2203 | 602 | 0.727 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 2191 | 2001 | 0.087 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 231 | -328 | 2.421 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 422 | -240 | 1.570 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 368 | 132 | 0.641 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 787 | -249 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1086 | -323 | 1.298 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 528 | -449 | 1.850 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.744 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.682 | |
F3- | trifluoride anion | 1 | Σg | 461 | 337 | -124 | 1.369 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.481 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 733 | -324 | 1.442 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 25 | -23 | 1.892 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 435 | -129 | 1.296 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2079 | 458 | 0.780 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 518 | -274 | 1.530 | |
ONNO | NO dimer | 1 | A1 | 1868 | 275 | -1594 | 6.806 | |
ONNO | NO dimer | 2 | A1 | 239 | 60 | -180 | 4.020 | |
ONNO | NO dimer | 5 | B2 | 1789 | -4287 | -6076 | -0.417 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 318 | -85 | 1.266 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 286 | -91 | 1.316 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -67 | -279 | -3.144 |