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
M06-2X/6-31+G**
Calculated values were scaled by 0.9522.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.289 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -267 | -457 | -0.713 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 990 | 526 | 0.469 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.508 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2996 | 2725 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.601 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 54 | 27 | 0.501 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 151 | 92 | 0.390 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -9 | -69 | -6.780 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 97 | -32 | 1.337 |
C3H6O | Oxetane | 18 | B1 | 90 | 41 | -49 | 2.206 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 156 | 95 | 0.392 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 403 | 179 | 0.556 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 690 | -2389 | 4.462 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 460 | 165 | 0.642 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.435 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 278 | -172 | 1.617 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 278 | -72 | 1.261 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.350 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 128 | -43 | 1.337 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.261 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 418 | -110 | 1.264 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 406 | -200 | 1.493 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 394 | 160 | 0.594 |
HCCN | cyanomethylene | 5 | Π | 129 | -346 | -475 | -0.373 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -124 | -526 | -3.253 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.265 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 599 | -1192 | 2.990 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 296 | 89 | 0.699 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 689 | -414 | 1.601 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 194 | 85 | 0.561 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 401 | 121 | 0.698 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -148 | -345 | -1.324 | |
C3 | carbon trimer | 3 | Πu | 63 | 156 | 92 | 0.408 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 593 | 312 | 0.474 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 260 | -158 | 1.607 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2156 | 555 | 0.743 | |
HSSSH | trisulfane | 5 | A' | 240 | 188 | -52 | 1.274 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 710 | -244 | 1.344 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.395 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 223 | -336 | 2.510 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.662 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 357 | 121 | 0.661 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.270 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.334 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 473 | -127 | 1.267 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1044 | -365 | 1.350 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.669 | |
H2OH2O | water dimer | 7 | A' | 143 | 223 | 80 | 0.642 | |
H2OH2O | water dimer | 8 | A' | 103 | 178 | 75 | 0.580 | |
H2OH2O | water dimer | 11 | A" | 108 | 217 | 109 | 0.498 | |
H2OH2O | water dimer | 12 | A" | 88 | 213 | 125 | 0.414 | |
F3- | trifluoride anion | 2 | Σu | 550 | 252 | -298 | 2.186 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.432 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 72 | 24 | 0.669 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 283 | -206 | 1.726 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2276 | 655 | 0.712 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.439 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -305 | 1.625 | |
ONNO | NO dimer | 2 | A1 | 239 | 429 | 190 | 0.558 | |
ONNO | NO dimer | 3 | A1 | 135 | 343 | 208 | 0.393 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.575 |
ONNO | NO dimer | 6 | B2 | 429 | 764 | 335 | 0.562 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 162 | 62 | 0.617 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 596 | 190 | 0.682 |