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
LSDA/6-31G(2df,p)
Calculated values were scaled by 0.984.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.613 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.296 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.234 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.505 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.389 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3018 | 2747 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -76 | 1.253 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -70 | 1.593 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 228 | -61 | 1.270 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.283 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.337 |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 868 | -243 | 1.280 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -33 | -81 | -1.437 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 51 | -189 | 4.745 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1044 | -347 | 1.333 | |
C6H4 | Benzyne | 24 | B2 | 472 | 382 | -90 | 1.236 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 318 | 115 | 0.638 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3433 | 833 | 0.757 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.853 | |
C3H6O | Oxetane | 12 | A2 | 986 | 791 | -195 | 1.247 | |
C3H6O | Oxetane | 18 | B1 | 90 | -51 | -140 | -1.773 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 97 | 36 | 0.627 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -206 | -430 | -1.088 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 103 | -31 | 1.298 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 654 | -2424 | 4.705 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 282 | 145 | 0.485 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.283 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.269 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 71 | -46 | 1.638 |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 134 | -36 | 1.266 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 119 | -331 | 3.793 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.363 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 121 | -49 | 1.407 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 485 | -122 | 1.251 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 430 | 196 | 0.545 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 872 | -264 | 1.303 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 165 | -99 | 1.599 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 109 | -249 | 3.291 |
HCCN | cyanomethylene | 5 | Π | 129 | -131 | -260 | -0.982 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 279 | 89 | 0.680 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 290 | -70 | 1.242 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 252 | -150 | 1.597 | |
HClO4 | perchloric acid | 12 | A" | 191 | 138 | -53 | 1.381 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1238 | -553 | 1.447 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 81 | -111 | 2.383 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 98 | -25 | 1.252 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 217 | -48 | 1.223 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 153 | 90 | 0.411 |
Li2O | dilithium oxide | 3 | Πu | 112 | 163 | 52 | 0.683 | |
C3 | carbon trimer | 3 | Πu | 63 | 109 | 45 | 0.582 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1091 | 341 | 0.688 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 594 | 313 | 0.473 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 80 | -24 | 1.294 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 728 | -227 | 1.311 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 349 | -284 | 1.813 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1936 | -1013 | 1.523 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2128 | -810 | 1.381 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 478 | 210 | 0.561 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 326 | 124 | 0.618 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 928 | -217 | 1.234 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 631 | -196 | 1.312 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 608 | -177 | 1.291 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 189 | -370 | 2.963 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B2H6 | Diborane | 14 | B2u | 369 | 265 | -103 | 1.390 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.354 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 489 | -111 | 1.227 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 996 | -413 | 1.415 | |
H2OH2O | water dimer | 6 | A' | 311 | 540 | 229 | 0.576 | |
H2OH2O | water dimer | 7 | A' | 143 | 300 | 157 | 0.476 | |
H2OH2O | water dimer | 10 | A" | 523 | 768 | 245 | 0.681 | |
H2OH2O | water dimer | 11 | A" | 108 | 185 | 77 | 0.584 | |
H2OH2O | water dimer | 12 | A" | 88 | -199 | -287 | -0.442 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -123 | 1.486 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 124 | 76 | 0.386 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 563 | 248 | 0.559 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 195 | -75 | 1.382 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 93 | -119 | 2.281 |