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
MP2=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9514.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 124 | -135 | 2.094 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3502 | 452 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2699 | 899 | 0.667 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 169 | -120 | 1.710 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 300 | -93 | 1.311 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.437 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 593 | 185 | 0.687 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 191 | -52 | 1.271 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | -96 | -186 | -0.934 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -285 | -509 | -0.787 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 681 | -2398 | 4.521 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 195 | -64 | 1.327 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2741 | 557 | 0.797 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.353 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.279 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1811 | 441 | 0.756 | |
CN | Cyano radical | 1 | Σ | 2042 | 2774 | 732 | 0.736 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2416 | 576 | 0.762 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 774 | 402 | 0.480 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 457 | -149 | 1.326 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 409 | 175 | 0.573 |
HCCN | cyanomethylene | 5 | Π | 129 | -445 | -574 | -0.290 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.641 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.304 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -69 | -471 | -5.861 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2703 | 508 | 0.812 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.299 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3384 | 1593 | 0.529 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1452 | -421 | 1.290 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3103 | 1253 | 0.596 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 269 | -91 | 1.338 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 140 | -62 | 1.441 |
O3 | Ozone | 3 | B2 | 1042 | 2101 | 1059 | 0.496 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3025 | 1149 | 0.620 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 129329 | 127711 | 0.013 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 162 | 53 | 0.674 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.666 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 545 | -210 | 1.386 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 575 | 243 | 0.578 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2000 | 999 | 0.501 | |
C3 | carbon trimer | 3 | Πu | 63 | 175 | 111 | 0.363 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 865 | 356 | 0.589 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1054 | 443 | 0.580 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1584 | -599 | 1.378 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2192 | 591 | 0.730 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1201 | 361 | 0.699 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.359 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.488 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.648 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.671 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 350 | -97 | 1.278 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.705 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2355 | 433 | 0.816 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.411 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.361 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2094 | 473 | 0.774 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 509 | -283 | 1.556 | |
ONNO | NO dimer | 3 | A1 | 135 | 319 | 184 | 0.422 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 275 | 158 | 0.426 |
ONNO | NO dimer | 6 | B2 | 429 | 619 | 190 | 0.694 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 158 | 58 | 0.632 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 278 | -128 | 1.461 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 289 | -131 | 1.454 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 47 | -333 | 8.148 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 213 | -87 | 1.406 |