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
B2PLYP=FULL/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.595 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 213 | -49 | 1.229 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.686 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 483 | -221 | 1.457 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.407 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 731 | -165 | 1.226 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 573 | -165 | 1.287 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 79 | -209 | 3.636 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 127 | -45 | 1.356 | |
C10H8 | naphthalene | 27 | B2g | 770 | 603 | -167 | 1.276 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.206 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.375 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.352 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3121 | 2850 | 0.087 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -70 | 1.599 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 298 | -95 | 1.317 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.879 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1046 | -345 | 1.330 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1286 | 396 | 0.692 | |
C3H6O | Oxetane | 18 | B1 | 90 | 67 | -23 | 1.348 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -106 | -330 | -2.115 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 689 | -2390 | 4.470 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 205 | -54 | 1.266 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 768 | -228 | 1.296 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 61 | -389 | 7.398 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 380 | 123 | 0.675 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 286 | -64 | 1.224 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 615 | -132 | 1.215 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -123 | 1.255 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 455 | 221 | 0.515 |
HCCN | cyanomethylene | 5 | Π | 129 | -301 | -430 | -0.428 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 312 | 122 | 0.608 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 61 | -341 | 6.557 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1094 | -696 | 1.636 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 29 | -43 | 2.453 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 511 | -105 | 1.205 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.269 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 158 | 49 | 0.692 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 543 | 263 | 0.516 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 139 | -57 | 1.409 | |
C3 | carbon trimer | 3 | Πu | 63 | 141 | 78 | 0.448 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 548 | 267 | 0.513 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1651 | -532 | 1.322 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2284 | 683 | 0.701 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 652 | -158 | 1.242 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 686 | -141 | 1.206 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.378 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.532 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 418 | -244 | 1.585 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 360 | 124 | 0.655 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 623 | 383 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 811 | -225 | 1.277 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 479 | -121 | 1.252 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1095 | -314 | 1.287 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 16532 | 15684 | 0.051 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.664 | |
H2OH2O | water dimer | 11 | A" | 108 | 163 | 55 | 0.663 | |
H2OH2O | water dimer | 12 | A" | 88 | 44 | -44 | 2.018 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 264 | -55 | 1.208 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 186 | -38 | 1.205 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 343 | -69 | 1.201 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.316 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3095 | 887 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2251 | 630 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 350 | -140 | 1.401 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 544 | -248 | 1.457 | |
ONNO | NO dimer | 2 | A1 | 239 | 362 | 123 | 0.661 | |
ONNO | NO dimer | 3 | A1 | 135 | 309 | 174 | 0.435 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 256 | 139 | 0.457 |
ONNO | NO dimer | 6 | B2 | 429 | 675 | 246 | 0.636 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 224 | -46 | 1.203 |