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
MP4=FULL/cc-pVDZ
Calculated values were scaled by 0.9651.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 338 | 138 | 0.592 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.294 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3540 | 490 | 0.862 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2737 | 937 | 0.658 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -266 | -555 | -1.085 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.311 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.245 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3030 | 2759 | 0.089 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.595 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.174 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 639 | -807 | 2.262 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 739 | -705 | 1.954 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1425 | 699 | 0.509 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1433 | 803 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3006 | 2755 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3014 | 2812 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 113 | -2897 | 26.724 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 736 | -2274 | 4.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 942 | -317 | 1.336 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3069 | 2306 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3091 | 2968 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 102 | -291 | 3.853 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.747 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 699 | -1353 | 2.937 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 558 | -472 | 1.846 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 375 | -206 | 1.549 | |
C3H6O | Oxetane | 18 | B1 | 90 | -51 | -141 | -1.750 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -460 | -684 | -0.487 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2419 | 4.669 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.320 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2632 | 448 | 0.830 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -207 | -657 | -2.170 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 637 | -798 | 2.252 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 2655 | 1933 | 0.272 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.332 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 511 | -139 | 1.272 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1801 | 431 | 0.761 | |
CN | Cyano radical | 1 | Σ | 2042 | 2575 | 532 | 0.793 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2279 | 439 | 0.808 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 717 | 345 | 0.518 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 379 | -227 | 1.598 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 695 | 213 | 0.694 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 446 | 212 | 0.524 |
HCCN | cyanomethylene | 5 | Π | 129 | -431 | -560 | -0.299 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -248 | -650 | -1.621 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 739 | -183 | 1.248 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 910 | -241 | 1.265 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2519 | 728 | 0.711 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2955 | 1105 | 0.626 | |
TiF4 | Titanium tetrafluoride | 1 | A1 | 712 | 558 | -154 | 1.275 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.279 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1310 | 480 | 0.634 | |
O3 | Ozone | 3 | B2 | 1042 | 1487 | 445 | 0.701 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.283 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3475 | 1599 | 0.540 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1025 | -372 | 1.363 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 166 | 57 | 0.656 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 905 | 573 | 0.368 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2320 | 1318 | 0.432 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 48 | -64 | 2.336 | |
C3 | carbon trimer | 3 | Πu | 63 | 196 | 133 | 0.323 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1629 | 629 | 0.614 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 532 | 251 | 0.529 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 315 | -644 | 3.048 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2219 | 1265 | 0.430 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 294 | -155 | 1.526 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1591 | -592 | 1.372 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2201 | 600 | 0.727 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 2290 | 756 | 0.670 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.268 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.429 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 217 | -342 | 2.579 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.654 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.688 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 585 | -156 | 1.266 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1640 | -970 | 1.592 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 456 | -580 | 2.272 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1900 | -710 | 1.374 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1040 | -594 | 1.571 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 909 | -500 | 1.550 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 410 | -567 | 2.382 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 457 | 149 | 0.673 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.789 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 719 | -194 | 1.270 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.694 | |
H2OH2O | water dimer | 11 | A" | 108 | 170 | 62 | 0.635 | |
F3- | trifluoride anion | 1 | Σg | 461 | 306 | -155 | 1.508 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 236 | -139 | 1.588 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 680 | -378 | 1.556 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 19 | -29 | 2.557 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 540 | -154 | 1.285 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 377 | -105 | 1.280 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 243 | -76 | 1.315 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 173 | -51 | 1.295 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 309 | -103 | 1.335 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 427 | -137 | 1.320 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2993 | 785 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2063 | 442 | 0.786 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.541 | |
ONNO | NO dimer | 1 | A1 | 1868 | 277 | -1591 | 6.750 | |
ONNO | NO dimer | 2 | A1 | 239 | 66 | -174 | 3.644 | |
ONNO | NO dimer | 5 | B2 | 1789 | -4316 | -6105 | -0.415 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 288 | -118 | 1.409 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 199 | -181 | 1.914 |