Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
PBEPBE/cc-pVTZ
Calculated values were scaled by 0.9931.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 183 | 70 | 0.618 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.289 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 108 | -29 | 1.274 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.234 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 120 | -139 | 2.152 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.435 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.677 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.300 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -646 | -730 | -0.130 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 189 | -99 | 1.525 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.523 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 122 | -44 | 1.358 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.294 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.219 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.246 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -19 | 1.214 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.238 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.522 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2941 | 1480 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 227 | -50 | 1.221 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.668 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 46 | 19 | 0.586 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 181 | 122 | 0.326 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 103 | -27 | 1.258 |
CHSNH2 | thioformamide | 12 | A" | 393 | 323 | -70 | 1.215 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.770 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 136 | -118 | 1.867 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 345 | -76 | 1.220 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 118 | -136 | 2.156 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 497 | -117 | 1.236 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 902 | -209 | 1.232 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.437 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.385 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.667 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.237 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.496 | |
C3H6O | Oxetane | 12 | A2 | 986 | 807 | -179 | 1.222 | |
C3H6O | Oxetane | 18 | B1 | 90 | -25 | -114 | -3.660 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 997 | -231 | 1.232 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -221 | -445 | -1.013 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 204 | -44 | 1.216 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.731 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.289 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.229 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 141 | -45 | 1.318 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.343 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 202 | -68 | 1.336 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 161 | -289 | 2.794 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.324 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.694 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.320 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.301 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.386 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 871 | -265 | 1.304 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 155 | -109 | 1.707 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.501 |
HCCN | cyanomethylene | 5 | Π | 129 | -248 | -376 | -0.521 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 405 | -85 | 1.210 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.299 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.957 | |
HClO4 | perchloric acid | 12 | A" | 191 | 148 | -43 | 1.292 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1131 | -660 | 1.584 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 10 | -62 | 7.214 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 266 | -62 | 1.235 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.238 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 328 | -90 | 1.276 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 848 | -256 | 1.302 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 193 | -72 | 1.375 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.472 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 313 | -74 | 1.237 | |
C3 | carbon trimer | 3 | Πu | 63 | -57 | -121 | -1.106 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.530 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.235 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 156 | -34 | 1.216 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 221 | -52 | 1.236 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.283 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 293 | 91 | 0.688 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 938 | -207 | 1.221 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 580 | -205 | 1.352 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 196 | -363 | 2.856 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.642 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.693 | |
B2H6 | Diborane | 14 | B2u | 369 | 304 | -65 | 1.213 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1022 | -387 | 1.379 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 474 | 166 | 0.649 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.725 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 246 | -129 | 1.526 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 101 | 53 | 0.475 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 301 | -188 | 1.627 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.481 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 149 | 0.617 | |
ONNO | NO dimer | 3 | A1 | 135 | 280 | 146 | 0.480 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.642 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 66 | -34 | 1.507 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 292 | -114 | 1.392 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 156 | -114 | 1.735 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 168 | -44 | 1.260 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1063 | -233 | 1.219 |