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
wB97X-D/cc-pVTZ
Calculated values were scaled by 0.956.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 60 | -77 | 2.293 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 152 | -107 | 1.706 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -120 | -213 | -0.776 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.693 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.291 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -434 | -518 | -0.194 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 67 | -78 | 2.153 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 219 | -70 | 1.320 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.517 | |
CH3CH(CH3)CH3 | Isobutane | 12 | A2 | 198 | 138 | -60 | 1.432 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 206 | -74 | 1.359 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 21 | -54 | 3.644 | |
CH3COCH2CH3 | 2-Butanone | 31 | torsion | A" | 201 | 148 | -53 | 1.358 |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -59 | -165 | -1.797 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -135 | -222 | -0.644 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 92 | -44 | 1.486 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -133 | -243 | -0.828 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.261 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 96 | -37 | 1.389 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 116 | -73 | 1.629 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.493 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.397 | |
C5H12 | Pentane | 23 | A2 | 131 | 79 | -52 | 1.655 | |
C5H12 | Pentane | 33 | B1 | 88 | 127 | 39 | 0.695 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 124 | -69 | 1.562 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.745 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 99 | 34 | 0.658 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 226 | -62 | 1.277 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 153 | -101 | 1.662 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 154 | -45 | 1.291 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 180 | -63 | 1.352 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -70 | -118 | -0.683 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -53 | -293 | -4.506 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 290 | 92 | 0.683 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 347 | 144 | 0.586 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3469 | 869 | 0.749 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 646 | -169 | 1.261 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.744 | |
C3H6O | Oxetane | 18 | B1 | 90 | -77 | -167 | -1.160 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -18 | -79 | -3.304 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 173 | -75 | 1.433 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -79 | -202 | -1.561 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 666 | -2413 | 4.624 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 271 | 134 | 0.506 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 63 | -39 | 1.615 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 63 | -39 | 1.615 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 91 | -240 | 3.636 |
C6H6 | Benzvalene | 10 | A1 | 996 | 751 | -245 | 1.327 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 17 | -71 | 5.099 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 46 | -79 | 2.713 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | -30 | -91 | -2.001 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 207 | -243 | 2.177 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 222 | -78 | 1.353 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 277 | -73 | 1.264 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 581 | -166 | 1.287 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 918 | 369 | 0.598 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 89 | -81 | 1.915 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 138 | -36 | 1.262 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 403 | 169 | 0.581 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 126 | -138 | 2.101 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 68 | -290 | 5.276 |
HCCN | cyanomethylene | 5 | Π | 129 | -297 | -426 | -0.434 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.285 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 177 | -225 | 2.270 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 677 | -1114 | 2.645 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.484 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 753 | -351 | 1.467 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 135 | 72 | 0.465 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.676 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 143 | -54 | 1.376 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 600 | 319 | 0.468 | |
Br3- | tribromide anion | 2 | Σu | 214 | 142 | -72 | 1.503 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 229 | -184 | 1.803 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 93 | -109 | 2.171 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 218 | -109 | 1.498 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 787 | -249 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.358 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.667 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 273 | -102 | 1.376 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 572 | 257 | 0.551 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 324 | -165 | 1.509 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2954 | 746 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2252 | 631 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.446 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.612 |