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
B1B95/cc-pVDZ
Calculated values were scaled by 0.9612.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.656 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.332 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.385 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 99 | -27 | 1.278 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.615 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.341 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -501 | -585 | -0.168 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 82 | -207 | 3.521 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.508 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 42 | -26 | 1.615 |
C3F8 | perfluoropropane | 9 | A1 | 151 | 121 | -30 | 1.249 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 199 | -77 | 1.387 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 174 | -45 | 1.258 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 52 | -84 | 2.614 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 31 | -79 | 3.557 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 404 | -1038 | 3.574 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.398 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3026 | 2755 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.693 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 62 | 35 | 0.439 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 178 | 119 | 0.332 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 313 | -80 | 1.255 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 231 | -58 | 1.254 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.119 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 80 | -55 | 1.691 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 158 | -96 | 1.610 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 50 | -25 | 1.497 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 622 | 214 | 0.656 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 148 | -92 | 1.617 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1028 | -363 | 1.354 | |
C6H4 | Benzyne | 24 | B2 | 472 | 371 | -101 | 1.274 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 75 | -87 | 2.166 | |
C3H6O | Oxetane | 18 | B1 | 90 | 34 | -55 | 2.612 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 162 | -62 | 1.380 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.675 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -151 | -601 | -2.971 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 153 | -147 | 1.960 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.381 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 170 | -45 | 1.263 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.312 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 596 | -151 | 1.253 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 420 | -186 | 1.443 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 440 | 206 | 0.532 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 151 | -113 | 1.752 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.587 |
HCCN | cyanomethylene | 5 | Π | 129 | -198 | -327 | -0.652 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 184 | -46 | 1.249 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.273 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -121 | -523 | -3.316 | |
HClO4 | perchloric acid | 12 | A" | 191 | 143 | -48 | 1.338 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 658 | -1133 | 2.723 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.554 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.282 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 819 | -285 | 1.348 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 152 | 89 | 0.415 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 157 | 48 | 0.694 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 138 | -59 | 1.427 | |
C3 | carbon trimer | 3 | Πu | 63 | 116 | 53 | 0.545 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | -1885 | -2885 | -0.531 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1547 | -636 | 1.411 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2141 | 540 | 0.748 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 150 | -40 | 1.270 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 309 | -105 | 1.340 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 126 | -76 | 1.602 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 637 | -190 | 1.298 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.788 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 383 | -279 | 1.730 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 581 | 341 | 0.413 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 468 | -132 | 1.283 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1010 | -399 | 1.396 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.680 | |
H2OH2O | water dimer | 11 | A" | 108 | 170 | 62 | 0.636 | |
H2OH2O | water dimer | 12 | A" | 88 | 66 | -22 | 1.331 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -142 | 1.606 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.373 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 366 | -123 | 1.336 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2261 | 640 | 0.717 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.517 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.603 | |
ONNO | NO dimer | 2 | A1 | 239 | 404 | 164 | 0.593 | |
ONNO | NO dimer | 3 | A1 | 135 | 331 | 196 | 0.407 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.488 |
ONNO | NO dimer | 6 | B2 | 429 | 721 | 292 | 0.595 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.272 |