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/6-311G**
Calculated values were scaled by 0.9877.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.602 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.235 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 490 | -214 | 1.437 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.485 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 693 | -203 | 1.293 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 572 | -166 | 1.291 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.250 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.466 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 829 | -322 | 1.388 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 309 | -68 | 1.221 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 120 | -68 | 1.562 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 236 | -53 | 1.225 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.453 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 50 | -25 | 1.485 |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 876 | -235 | 1.268 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -34 | -82 | -1.409 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 49 | -191 | 4.862 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1042 | -349 | 1.335 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.625 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3432 | 832 | 0.758 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.268 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.865 | |
C3H6O | Oxetane | 12 | A2 | 986 | 809 | -177 | 1.219 | |
C3H6O | Oxetane | 18 | B1 | 90 | -6 | -95 | -16.322 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 95 | 34 | 0.643 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 152 | -72 | 1.475 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 646 | -2433 | 4.765 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.305 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.246 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 86 | -31 | 1.356 |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 138 | -32 | 1.229 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 228 | -222 | 1.970 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 373 | 117 | 0.687 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.333 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.661 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.333 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 279 | -93 | 1.333 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 137 | -33 | 1.241 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 381 | 147 | 0.614 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 876 | -260 | 1.297 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 162 | -102 | 1.631 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.373 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 272 | 82 | 0.698 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.291 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 306 | -96 | 1.314 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 252 | -81 | 1.320 | |
HClO4 | perchloric acid | 12 | A" | 191 | 154 | -37 | 1.240 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1203 | -587 | 1.488 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 187 | -41 | 1.218 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 198 | -44 | 1.221 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 257 | -71 | 1.277 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 355 | -87 | 1.246 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 289 | -98 | 1.339 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 319 | -99 | 1.311 | |
S8 | Octasulfur | 3 | B1 | 411 | 316 | -95 | 1.300 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 217 | -48 | 1.221 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 155 | 92 | 0.407 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 453 | -101 | 1.222 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 304 | -84 | 1.275 | |
C3 | carbon trimer | 3 | Πu | 63 | -82 | -145 | -0.775 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1217 | 467 | 0.616 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.497 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.250 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 677 | -278 | 1.410 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2038 | -911 | 1.447 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2269 | -669 | 1.295 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 444 | 176 | 0.603 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 312 | 111 | 0.646 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 933 | -212 | 1.227 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 639 | -188 | 1.295 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 610 | -175 | 1.287 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.858 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.642 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 875 | -189 | 1.216 | |
B2H6 | Diborane | 14 | B2u | 369 | 268 | -101 | 1.376 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.351 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 492 | -108 | 1.220 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1000 | -409 | 1.408 | |
H2OH2O | water dimer | 6 | A' | 311 | 460 | 149 | 0.677 | |
H2OH2O | water dimer | 7 | A' | 143 | 270 | 127 | 0.529 | |
H2OH2O | water dimer | 10 | A" | 523 | 776 | 253 | 0.674 | |
H2OH2O | water dimer | 11 | A" | 108 | 181 | 73 | 0.598 | |
H2OH2O | water dimer | 12 | A" | 88 | -129 | -217 | -0.682 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 247 | -128 | 1.520 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.403 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 258 | -61 | 1.238 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 180 | -44 | 1.242 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 335 | -77 | 1.228 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 589 | 274 | 0.534 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 330 | -76 | 1.228 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 162 | -108 | 1.665 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1049 | -247 | 1.236 |