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/aug-cc-pVDZ
Calculated values were scaled by 0.9887.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.665 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.250 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 313 | -83 | 1.265 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 185 | -77 | 1.414 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 672 | -165 | 1.245 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.474 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.391 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3028 | 2757 | 0.089 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.217 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.658 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 104 | -23 | 1.224 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.232 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.947 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.248 |
NH2CN | cyanamide | 6 | A' | 487 | 389 | -98 | 1.252 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 195 | -48 | 1.246 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 860 | -251 | 1.292 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 34 | -14 | 1.412 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 84 | -156 | 2.857 |
C4H2 | Diacetylene | 7 | Πg | 482 | -130 | -612 | -3.710 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1041 | -350 | 1.337 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.624 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3419 | 819 | 0.761 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.284 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 807 | -177 | 1.219 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 83 | -79 | 1.941 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 250 | -121 | 1.484 | |
C3H6O | Oxetane | 12 | A2 | 986 | 790 | -196 | 1.248 | |
C3H6O | Oxetane | 18 | B1 | 90 | -75 | -165 | -1.193 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -140 | -364 | -1.604 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 200 | -48 | 1.241 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 645 | -2434 | 4.774 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
P(CH3)3 | trimethylphosphine | 19 | E | 931 | 765 | -166 | 1.217 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 191 | -68 | 1.357 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.266 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 63 | -54 | 1.862 |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 205 | -65 | 1.318 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 140 | -30 | 1.218 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 356 | -94 | 1.263 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 172 | -91 | 1.528 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 100 | -200 | 3.000 |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 228 | -50 | 1.218 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 248 | -102 | 1.409 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.660 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.321 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 118 | -52 | 1.439 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 874 | -262 | 1.300 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 190 | -74 | 1.387 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 112 | -246 | 3.207 |
HCCN | cyanomethylene | 5 | Π | 129 | -188 | -317 | -0.685 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 312 | -73 | 1.234 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 311 | -77 | 1.249 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 450 | -103 | 1.228 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 376 | -114 | 1.302 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 349 | -80 | 1.228 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.652 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 264 | -96 | 1.365 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 317 | -85 | 1.268 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 261 | -72 | 1.275 | |
HClO4 | perchloric acid | 12 | A" | 191 | 108 | -83 | 1.773 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 481 | -108 | 1.225 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.269 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1181 | -610 | 1.516 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 311 | -68 | 1.218 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 299 | -79 | 1.262 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 184 | -44 | 1.241 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 214 | -54 | 1.252 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 310 | -80 | 1.257 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 265 | -63 | 1.239 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.304 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.276 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.246 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.446 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 442 | -112 | 1.253 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 298 | -90 | 1.301 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 49 | 0.696 | |
C3 | carbon trimer | 3 | Πu | 63 | -179 | -242 | -0.354 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1137 | 387 | 0.660 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 581 | 300 | 0.483 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 395 | -87 | 1.221 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 274 | -62 | 1.228 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 83 | -21 | 1.251 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.249 | |
GeF2 | Germanium difluoride | 2 | A1 | 263 | 216 | -47 | 1.215 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 700 | -255 | 1.364 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1947 | -1002 | 1.515 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2149 | -790 | 1.367 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 453 | 185 | 0.592 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 236 | -54 | 1.229 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 324 | 123 | 0.621 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 929 | -216 | 1.232 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 630 | -197 | 1.312 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 606 | -179 | 1.296 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 203 | -356 | 2.758 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.662 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 869 | -195 | 1.225 | |
B2H6 | Diborane | 14 | B2u | 369 | 260 | -109 | 1.418 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 759 | -277 | 1.365 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 488 | -112 | 1.230 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 987 | -422 | 1.428 | |
H2OH2O | water dimer | 6 | A' | 311 | 445 | 134 | 0.698 | |
H2OH2O | water dimer | 7 | A' | 143 | 264 | 121 | 0.542 | |
H2OH2O | water dimer | 8 | A' | 103 | 183 | 80 | 0.562 | |
H2OH2O | water dimer | 10 | A" | 523 | 778 | 255 | 0.672 | |
H2OH2O | water dimer | 11 | A" | 108 | 169 | 61 | 0.638 | |
H2OH2O | water dimer | 12 | A" | 88 | 143 | 55 | 0.614 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 235 | -140 | 1.595 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.403 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 184 | -40 | 1.215 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 334 | -78 | 1.232 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 187 | -83 | 1.445 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 152 | -60 | 1.393 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1031 | -265 | 1.257 |