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 0.9837.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 359 | 159 | 0.557 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.236 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 489 | -215 | 1.441 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.494 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.283 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 570 | -168 | 1.294 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.254 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.455 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 830 | -321 | 1.387 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 120 | -68 | 1.569 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.230 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.463 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 52 | -23 | 1.451 |
NH2CN | cyanamide | 6 | A' | 487 | 398 | -89 | 1.224 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 886 | -225 | 1.254 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 32 | -16 | 1.509 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 75 | -165 | 3.198 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1042 | -349 | 1.335 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 334 | 131 | 0.609 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3425 | 825 | 0.759 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.856 | |
C3H6O | Oxetane | 18 | B1 | 90 | -9 | -99 | -9.640 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 94 | 33 | 0.646 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -107 | -331 | -2.095 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 641 | -2438 | 4.803 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.285 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 183 | -44 | 1.239 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 87 | -30 | 1.352 |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 157 | -293 | 2.865 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 380 | 124 | 0.675 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.339 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.664 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.342 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 158 | -214 | 2.354 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 491 | -116 | 1.236 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 438 | 204 | 0.534 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 878 | -258 | 1.294 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 160 | -104 | 1.654 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.393 |
HCCN | cyanomethylene | 5 | Π | 129 | -106 | -235 | -1.214 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 395 | -95 | 1.242 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.314 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 257 | -145 | 1.564 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 251 | -82 | 1.325 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1199 | -592 | 1.494 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.223 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 221 | -55 | 1.247 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 197 | -45 | 1.226 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.283 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 353 | -89 | 1.251 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 288 | -99 | 1.345 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 318 | -100 | 1.316 | |
S8 | Octasulfur | 3 | B1 | 411 | 315 | -96 | 1.305 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.226 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 154 | 91 | 0.409 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 451 | -103 | 1.227 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 302 | -85 | 1.281 | |
C3 | carbon trimer | 3 | Πu | 63 | -81 | -145 | -0.778 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1212 | 462 | 0.619 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.253 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 558 | -396 | 1.710 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2312 | -637 | 1.275 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 385 | 117 | 0.696 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 311 | 109 | 0.648 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.285 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 610 | -175 | 1.286 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.807 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.659 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 871 | -193 | 1.222 | |
B2H6 | Diborane | 14 | B2u | 369 | 251 | -118 | 1.468 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.353 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1012 | -397 | 1.393 | |
H2OH2O | water dimer | 6 | A' | 311 | 513 | 202 | 0.606 | |
H2OH2O | water dimer | 7 | A' | 143 | 300 | 157 | 0.476 | |
H2OH2O | water dimer | 10 | A" | 523 | 855 | 332 | 0.612 | |
H2OH2O | water dimer | 11 | A" | 108 | 197 | 89 | 0.548 | |
H2OH2O | water dimer | 12 | A" | 88 | -126 | -214 | -0.698 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -126 | 1.505 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 118 | 70 | 0.405 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 257 | -62 | 1.243 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 180 | -44 | 1.247 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 334 | -78 | 1.233 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 607 | 292 | 0.519 | |
ONNO | NO dimer | 2 | A1 | 239 | 414 | 175 | 0.578 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 188 | 0.418 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 257 | 140 | 0.454 |
ONNO | NO dimer | 6 | B2 | 429 | 698 | 269 | 0.615 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 329 | -77 | 1.233 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 161 | -109 | 1.672 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1045 | -251 | 1.240 |