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
B3LYP/cc-pVDZ
Calculated values were scaled by 0.97.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.634 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.292 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.398 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.238 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.614 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.347 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -472 | -556 | -0.178 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 69 | -220 | 4.196 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 114 | -58 | 1.505 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 45 | -23 | 1.510 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 211 | -65 | 1.306 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 45 | -65 | 2.457 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.500 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.412 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 173 | 114 | 0.342 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 302 | -91 | 1.303 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.373 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 144 | -110 | 1.759 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.344 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 625 | 217 | 0.653 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.307 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.378 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.684 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.245 | |
C3H6O | Oxetane | 18 | B1 | 90 | 64 | -26 | 1.411 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 89 | 28 | 0.688 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 97 | -127 | 2.300 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.675 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.310 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 95 | -22 | 1.237 |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.354 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -166 | -616 | -2.718 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 99 | -201 | 3.043 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.379 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.297 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 579 | -168 | 1.290 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.280 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 449 | -158 | 1.352 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 130 | -44 | 1.339 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 434 | 200 | 0.539 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.307 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 155 | -109 | 1.706 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.496 |
HCCN | cyanomethylene | 5 | Π | 129 | -207 | -336 | -0.622 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -125 | -527 | -3.207 | |
HClO4 | perchloric acid | 12 | A" | 191 | 137 | -54 | 1.390 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 327 | -78 | 1.237 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 699 | -1092 | 2.563 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 24 | -48 | 3.017 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.282 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 311 | -107 | 1.343 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 806 | -298 | 1.370 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.425 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 304 | -83 | 1.273 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 174 | 65 | 0.627 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -106 | -303 | -1.845 | |
C3 | carbon trimer | 3 | Πu | 63 | 162 | 99 | 0.390 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1550 | -633 | 1.408 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2145 | 544 | 0.746 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.256 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 652 | -157 | 1.241 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 307 | -106 | 1.346 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 133 | -68 | 1.511 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.289 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 533 | -252 | 1.474 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 206 | -353 | 2.710 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.677 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 451 | -149 | 1.329 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1028 | -381 | 1.371 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.665 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.744 | |
H2OH2O | water dimer | 7 | A' | 143 | 206 | 63 | 0.693 | |
H2OH2O | water dimer | 11 | A" | 108 | 179 | 71 | 0.603 | |
H2OH2O | water dimer | 12 | A" | 88 | -38 | -126 | -2.343 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 223 | -152 | 1.682 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.390 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 445 | -217 | 1.486 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 362 | -127 | 1.352 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.472 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.612 | |
ONNO | NO dimer | 2 | A1 | 239 | 401 | 162 | 0.597 | |
ONNO | NO dimer | 3 | A1 | 135 | 310 | 175 | 0.434 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 243 | 126 | 0.481 |
ONNO | NO dimer | 6 | B2 | 429 | 700 | 271 | 0.613 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 208 | -62 | 1.301 |