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
PBEPBEultrafine/cc-pVDZ
Calculated values were scaled by 0.9942.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 335 | 135 | 0.597 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 260 | -66 | 1.255 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 319 | -77 | 1.243 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 187 | -75 | 1.399 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 70 | -219 | 4.132 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.676 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.220 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.249 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.489 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.396 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3031 | 2760 | 0.089 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 309 | -68 | 1.221 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.705 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 286 | -107 | 1.373 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 238 | -51 | 1.214 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.960 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.331 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1023 | -368 | 1.360 | |
C3H6O | Oxetane | 12 | A2 | 986 | 807 | -179 | 1.222 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -64 | 3.543 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 1015 | -213 | 1.210 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 95 | 34 | 0.643 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -277 | -501 | -0.810 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 647 | -2432 | 4.762 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -172 | -622 | -2.611 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 245 | -105 | 1.429 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 583 | -164 | 1.280 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 535 | -115 | 1.215 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -530 | -901 | -0.701 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 455 | -152 | 1.334 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
HCCN | cyanomethylene | 5 | Π | 129 | -233 | -362 | -0.554 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 350 | -79 | 1.226 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -46 | -448 | -8.816 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1108 | -683 | 1.616 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 134 | -40 | 1.295 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 136 | -29 | 1.215 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 294 | -84 | 1.285 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 434 | -98 | 1.225 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 186 | -42 | 1.227 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 286 | -67 | 1.233 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 16 | -56 | 4.470 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 235 | -93 | 1.397 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 332 | -110 | 1.331 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 525 | -117 | 1.222 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 306 | -112 | 1.368 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 869 | -235 | 1.270 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.415 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 431 | -122 | 1.284 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 424 | -101 | 1.237 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 295 | -92 | 1.311 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 166 | 57 | 0.655 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 30 | 0.681 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1207 | 457 | 0.621 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 527 | -126 | 1.238 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.498 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 204 | -46 | 1.225 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.251 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2485 | -464 | 1.187 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 650 | -159 | 1.244 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 926 | -219 | 1.237 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 636 | -191 | 1.301 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.380 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.655 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.647 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 875 | -189 | 1.215 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 362 | -85 | 1.234 | |
B2H6 | Diborane | 14 | B2u | 369 | 282 | -86 | 1.306 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 760 | -276 | 1.364 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 465 | -135 | 1.292 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 994 | -415 | 1.417 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.764 | |
H2OH2O | water dimer | 7 | A' | 143 | 226 | 83 | 0.632 | |
H2OH2O | water dimer | 11 | A" | 108 | 198 | 90 | 0.545 | |
H2OH2O | water dimer | 12 | A" | 88 | -140 | -228 | -0.629 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 222 | -153 | 1.688 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 104 | 56 | 0.462 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 380 | -102 | 1.268 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 245 | -74 | 1.303 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 170 | -54 | 1.316 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 312 | -100 | 1.322 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.383 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 347 | -142 | 1.411 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2200 | 579 | 0.737 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.519 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.588 | |
ONNO | NO dimer | 2 | A1 | 239 | 392 | 152 | 0.611 | |
ONNO | NO dimer | 3 | A1 | 135 | 298 | 164 | 0.451 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 245 | 128 | 0.478 |
ONNO | NO dimer | 6 | B2 | 429 | 670 | 241 | 0.641 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 66 | -34 | 1.525 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 328 | -78 | 1.237 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 158 | -112 | 1.712 |