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/aug-cc-pVDZ
Calculated values were scaled by 0.9704.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.623 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 189 | -51 | 1.271 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.381 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 66 | -27 | 1.400 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.678 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 184 | -78 | 1.426 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -472 | -556 | -0.178 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.456 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 132 | -34 | 1.262 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.281 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 28 | -82 | 3.982 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.240 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.263 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.501 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3005 | 2734 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.721 | |
CH3OCHO | methyl formate | 11 | A' | 767 | 614 | -153 | 1.250 | |
CH3OCHO | methyl formate | 17 | torsion | A" | 332 | 189 | -143 | 1.758 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 58 | -72 | 2.232 |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.275 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.932 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 123 | -131 | 2.064 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 115 | -125 | 2.096 |
C4H2 | Diacetylene | 7 | Πg | 482 | -61 | -543 | -7.934 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.416 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.668 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 649 | -166 | 1.255 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.433 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 279 | -92 | 1.330 | |
C3H6O | Oxetane | 18 | B1 | 90 | 51 | -39 | 1.770 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 991 | -237 | 1.240 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -37 | -98 | -1.658 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 114 | -110 | 1.968 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.262 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2414 | 4.634 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 90 | -27 | 1.305 |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.351 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 302 | -148 | 1.488 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 184 | -79 | 1.430 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 260 | -90 | 1.347 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.685 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.295 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 580 | -167 | 1.289 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 125 | -45 | 1.359 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 136 | -38 | 1.279 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 390 | 156 | 0.600 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 868 | -268 | 1.309 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 176 | -88 | 1.503 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.397 |
HCCN | cyanomethylene | 5 | Π | 129 | -302 | -431 | -0.427 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 312 | -76 | 1.242 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 395 | -149 | 1.379 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 67 | -263 | 4.953 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 393 | -97 | 1.246 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.342 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 202 | -200 | 1.987 | |
HClO4 | perchloric acid | 12 | A" | 191 | 129 | -62 | 1.483 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 316 | -89 | 1.280 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 680 | -1111 | 2.633 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 303 | -75 | 1.246 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 315 | -75 | 1.240 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.279 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.301 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 794 | -309 | 1.390 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.245 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.469 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 446 | -108 | 1.243 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 294 | -93 | 1.315 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -154 | -351 | -1.273 | |
C3 | carbon trimer | 3 | Πu | 63 | -115 | -178 | -0.552 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 158 | -165 | 2.039 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1553 | -630 | 1.406 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2149 | 548 | 0.745 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.263 | |
Br3- | tribromide anion | 2 | Σu | 214 | 172 | -42 | 1.247 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.322 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 316 | -98 | 1.309 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 115 | -86 | 1.746 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.460 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.645 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.671 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.699 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 256 | -71 | 1.276 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.247 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.337 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 454 | -146 | 1.321 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.358 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 460 | 152 | 0.670 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.770 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.690 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 229 | -147 | 1.642 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.397 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 318 | -171 | 1.540 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2226 | 605 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.441 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.613 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 154 | 0.609 | |
ONNO | NO dimer | 3 | A1 | 135 | 289 | 154 | 0.466 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.525 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.323 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 164 | -48 | 1.294 |