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
mPW1PW91/cc-pVDZ
Calculated values were scaled by 0.9583.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.643 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.304 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.391 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.263 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.620 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.315 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -441 | -525 | -0.191 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 92 | -197 | 3.147 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.452 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 47 | -21 | 1.449 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.324 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.321 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.522 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.698 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.452 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 175 | 116 | 0.337 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 310 | -83 | 1.266 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.334 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 151 | -103 | 1.680 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.340 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 620 | 212 | 0.658 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.458 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1022 | -369 | 1.361 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 296 | 93 | 0.686 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.257 | |
C3H6O | Oxetane | 18 | B1 | 90 | 56 | -34 | 1.598 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 158 | -66 | 1.420 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.673 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -95 | -545 | -4.754 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.369 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.315 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 596 | -151 | 1.254 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 132 | -38 | 1.284 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 440 | -167 | 1.380 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.311 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 152 | -112 | 1.737 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.578 |
HCCN | cyanomethylene | 5 | Π | 129 | -256 | -385 | -0.503 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.647 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.267 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -86 | -488 | -4.676 | |
HClO4 | perchloric acid | 12 | A" | 191 | 147 | -44 | 1.303 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 627 | -1164 | 2.857 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.518 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.284 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 810 | -294 | 1.363 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 147 | 84 | 0.427 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 159 | 50 | 0.687 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.696 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 66 | -131 | 2.996 | |
C3 | carbon trimer | 3 | Πu | 63 | 117 | 54 | 0.541 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 334 | -625 | 2.873 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1547 | -636 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2140 | 539 | 0.748 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 287 | -127 | 1.443 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 131 | -70 | 1.532 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 635 | -192 | 1.302 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 558 | -227 | 1.406 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.840 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.683 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.353 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1007 | -402 | 1.399 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -142 | 1.605 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 86 | 38 | 0.559 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 355 | -134 | 1.379 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.500 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -298 | 1.602 | |
ONNO | NO dimer | 1 | A1 | 1868 | 410 | -1459 | 4.561 | |
ONNO | NO dimer | 5 | B2 | 1789 | 725 | -1064 | 2.469 |