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
LSDA/TZVP
Calculated values were scaled by 0.9884.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.251 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 549 | -138 | 1.251 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.261 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 419 | -1023 | 3.445 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 831 | -320 | 1.385 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3017 | 2746 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 121 | -67 | 1.551 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.768 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1040 | -351 | 1.337 | |
C3H6O | Oxetane | 12 | A2 | 986 | 809 | -177 | 1.218 | |
C3H6O | Oxetane | 18 | B1 | 90 | -39 | -129 | -2.308 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 150 | -75 | 1.499 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.723 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.333 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 295 | -155 | 1.527 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 126 | 0.671 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.381 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.658 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 290 | -82 | 1.282 |
HCCN | cyanomethylene | 5 | Π | 129 | -77 | -206 | -1.682 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 281 | 91 | 0.676 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1239 | -552 | 1.446 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 131 | -34 | 1.260 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 261 | -67 | 1.258 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.271 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 451 | -103 | 1.228 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 309 | -79 | 1.255 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 65 | -46 | 1.707 | |
C3 | carbon trimer | 3 | Πu | 63 | -18 | -82 | -3.470 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1143 | 393 | 0.656 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.239 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 655 | -299 | 1.456 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2008 | -941 | 1.468 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2223 | -716 | 1.322 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 445 | 177 | 0.603 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 939 | -206 | 1.220 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 613 | -172 | 1.281 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.824 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.628 | |
B2H6 | Diborane | 14 | B2u | 369 | 265 | -103 | 1.390 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.346 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1007 | -402 | 1.400 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 370 | -88 | 1.238 | |
H2OH2O | water dimer | 7 | A' | 143 | 262 | 119 | 0.546 | |
H2OH2O | water dimer | 8 | A' | 103 | 161 | 58 | 0.639 | |
H2OH2O | water dimer | 10 | A" | 523 | 771 | 248 | 0.678 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.680 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.514 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 107 | 59 | 0.449 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 255 | -64 | 1.253 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 184 | -40 | 1.217 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 336 | -76 | 1.227 | |
ONNO | NO dimer | 2 | A1 | 239 | 407 | 167 | 0.588 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 168 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.475 |
ONNO | NO dimer | 6 | B2 | 429 | 698 | 269 | 0.615 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 331 | -75 | 1.225 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 172 | -98 | 1.574 |