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
LSDA/cc-pVDZ
Calculated values were scaled by 0.989.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 338 | 138 | 0.591 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 259 | -67 | 1.258 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 317 | -79 | 1.249 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 196 | -66 | 1.337 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 237 | -51 | 1.216 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.239 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.482 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 833 | -318 | 1.382 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3031 | 2760 | 0.089 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -78 | 1.259 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 116 | -72 | 1.615 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 231 | -58 | 1.252 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.197 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 45 | -30 | 1.680 |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 865 | -246 | 1.285 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -44 | -92 | -1.085 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 39 | -201 | 6.176 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1050 | -341 | 1.325 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 316 | 113 | 0.643 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3411 | 811 | 0.762 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.296 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 91 | -71 | 1.772 | |
C3H6O | Oxetane | 12 | A2 | 986 | 794 | -192 | 1.242 | |
C3H6O | Oxetane | 18 | B1 | 90 | -61 | -151 | -1.478 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 106 | 45 | 0.573 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -144 | -368 | -1.560 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 639 | -2440 | 4.818 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.263 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 143 | -43 | 1.299 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.593 |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.351 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 137 | -33 | 1.243 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 84 | -366 | 5.368 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 245 | -105 | 1.427 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.325 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.331 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 484 | -122 | 1.252 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.554 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 875 | -261 | 1.298 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 169 | -95 | 1.558 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 108 | -250 | 3.304 |
HCCN | cyanomethylene | 5 | Π | 129 | 23 | -106 | 5.666 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.273 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 220 | -182 | 1.826 | |
HClO4 | perchloric acid | 12 | A" | 191 | 118 | -73 | 1.619 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 332 | -73 | 1.221 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1206 | -585 | 1.485 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 139 | -35 | 1.256 |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 309 | -69 | 1.223 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 321 | -69 | 1.215 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 262 | -66 | 1.252 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 359 | -83 | 1.232 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.293 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.289 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 215 | -50 | 1.231 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 158 | 95 | 0.399 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 456 | -98 | 1.214 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 307 | -81 | 1.263 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 178 | 69 | 0.614 | |
C3 | carbon trimer | 3 | Πu | 63 | 120 | 56 | 0.529 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1208 | 458 | 0.621 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 582 | 301 | 0.483 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 81 | -23 | 1.280 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.239 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 786 | -168 | 1.214 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1893 | -1056 | 1.558 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2051 | -887 | 1.432 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 498 | 230 | 0.538 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 320 | 118 | 0.630 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 928 | -217 | 1.233 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 626 | -201 | 1.321 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 601 | -184 | 1.305 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 194 | -365 | 2.882 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.662 | |
B4H10 | Tetraborane(10) | 23 | B1 | 1196 | 984 | -212 | 1.216 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 862 | -202 | 1.234 | |
B2H6 | Diborane | 14 | B2u | 369 | 240 | -128 | 1.534 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 756 | -280 | 1.370 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 484 | -116 | 1.239 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 977 | -432 | 1.442 | |
H2OH2O | water dimer | 6 | A' | 311 | 644 | 333 | 0.483 | |
H2OH2O | water dimer | 7 | A' | 143 | 351 | 208 | 0.407 | |
H2OH2O | water dimer | 8 | A' | 103 | 195 | 92 | 0.528 | |
H2OH2O | water dimer | 10 | A" | 523 | 812 | 289 | 0.644 | |
H2OH2O | water dimer | 11 | A" | 108 | 229 | 121 | 0.472 | |
H2OH2O | water dimer | 12 | A" | 88 | -214 | -302 | -0.410 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 232 | -143 | 1.618 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.403 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 184 | -40 | 1.215 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 180 | -90 | 1.500 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 174 | -38 | 1.219 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1027 | -269 | 1.262 |