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
PBE1PBE/cc-pVDZ
Calculated values were scaled by 0.9615.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 324 | 124 | 0.617 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.319 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 88 | -201 | 3.276 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.454 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.508 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.396 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3020 | 2749 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -77 | 1.687 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 310 | -83 | 1.266 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.281 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.343 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1028 | -363 | 1.353 | |
C3H6O | Oxetane | 18 | B1 | 90 | 47 | -42 | 1.898 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 152 | -72 | 1.472 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2419 | 4.670 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.306 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -100 | -550 | -4.511 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 255 | -95 | 1.372 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.699 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 440 | -166 | 1.378 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -251 | -380 | -0.513 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -63 | -465 | -6.410 | |
HClO4 | perchloric acid | 12 | A" | 191 | 147 | -44 | 1.297 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 640 | -1151 | 2.799 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.653 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 328 | -90 | 1.273 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 818 | -286 | 1.350 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 157 | 48 | 0.694 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 92 | -104 | 2.127 | |
C3 | carbon trimer | 3 | Πu | 63 | 109 | 45 | 0.584 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 591 | 310 | 0.476 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1548 | -635 | 1.410 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2142 | 541 | 0.747 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 635 | -192 | 1.303 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 567 | -218 | 1.384 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.837 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.679 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.353 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.284 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1004 | -405 | 1.403 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.636 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.687 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 233 | -142 | 1.608 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 89 | 41 | 0.539 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 353 | -136 | 1.386 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2256 | 635 | 0.718 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.498 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.594 | |
ONNO | NO dimer | 2 | A1 | 239 | 411 | 172 | 0.582 | |
ONNO | NO dimer | 3 | A1 | 135 | 326 | 192 | 0.412 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.482 |
ONNO | NO dimer | 6 | B2 | 429 | 729 | 300 | 0.588 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.309 |