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
PBEPBE/6-31G(2df,p)
Calculated values were scaled by 0.9897.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.625 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.295 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 111 | -26 | 1.239 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 209 | -50 | 1.241 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 58 | -35 | 1.594 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 322 | 122 | 0.622 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 268 | -58 | 1.217 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -620 | -704 | -0.136 |
C2H2 | Acetylene | 4 | Πg | 612 | 477 | -135 | 1.282 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 124 | -165 | 2.330 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 115 | -57 | 1.501 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.277 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.358 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.343 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.240 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.537 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3021 | 2750 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -68 | 1.218 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.656 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.507 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 182 | 123 | 0.323 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 93 | -37 | 1.394 |
CHSNH2 | thioformamide | 12 | A" | 393 | 322 | -71 | 1.221 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 236 | -53 | 1.225 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.811 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 134 | -120 | 1.899 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 154 | -39 | 1.254 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 343 | -78 | 1.226 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 103 | -151 | 2.472 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.297 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 499 | -220 | 1.440 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 590 | 182 | 0.692 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 498 | -116 | 1.232 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 896 | -215 | 1.241 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 91 | -149 | 2.628 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.371 | |
C6H4 | Benzyne | 24 | B2 | 472 | 364 | -108 | 1.298 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 305 | 102 | 0.666 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.289 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.234 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.214 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.277 | |
C3H6O | Oxetane | 12 | A2 | 986 | 801 | -185 | 1.230 | |
C3H6O | Oxetane | 18 | B1 | 90 | 33 | -56 | 2.694 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 1010 | -218 | 1.216 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 88 | 27 | 0.690 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -277 | -501 | -0.809 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 96 | -38 | 1.395 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.672 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.283 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.234 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 142 | -44 | 1.309 |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 166 | -104 | 1.631 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 139 | -31 | 1.221 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -153 | -603 | -2.944 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.364 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.309 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.374 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -140 | 1.300 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.535 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.311 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 158 | -106 | 1.675 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.421 |
HCCN | cyanomethylene | 5 | Π | 129 | -248 | -377 | -0.521 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.269 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 113 | -289 | 3.571 | |
HClO4 | perchloric acid | 12 | A" | 191 | 134 | -57 | 1.423 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1143 | -648 | 1.567 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 101 | -91 | 1.896 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 296 | 89 | 0.698 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 93 | -27 | 1.284 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.234 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.252 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 848 | -256 | 1.301 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.405 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 317 | -71 | 1.223 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 429 | 149 | 0.652 | |
C3 | carbon trimer | 3 | Πu | 63 | 98 | 34 | 0.649 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 199 | -124 | 1.624 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1112 | 362 | 0.675 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
HSSSH | trisulfane | 5 | A' | 240 | 195 | -45 | 1.228 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 155 | -35 | 1.228 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 349 | -284 | 1.813 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1264 | -317 | 1.251 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 294 | 92 | 0.686 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 933 | -212 | 1.227 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 637 | -190 | 1.298 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 577 | -208 | 1.360 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 193 | -366 | 2.898 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.655 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 359 | -88 | 1.244 | |
B2H6 | Diborane | 14 | B2u | 369 | 296 | -73 | 1.245 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1018 | -391 | 1.384 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.729 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 243 | -132 | 1.542 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 107 | 59 | 0.447 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.386 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 575 | 260 | 0.548 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 314 | -175 | 1.557 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 320 | -170 | 1.530 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.598 | |
ONNO | NO dimer | 2 | A1 | 239 | 391 | 151 | 0.613 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 162 | 0.453 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 242 | 0.639 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 53 | -47 | 1.876 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 305 | -101 | 1.331 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 163 | -107 | 1.658 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 104 | -108 | 2.042 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1064 | -232 | 1.218 |