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
TPSSh/TZVP
Calculated values were scaled by 0.9637.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.643 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.325 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.579 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.252 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 399 | -1043 | 3.612 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 807 | -344 | 1.427 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2978 | 2707 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -76 | 1.672 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.785 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 981 | -410 | 1.418 | |
C3H6O | Oxetane | 18 | B1 | 90 | 52 | -37 | 1.714 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 985 | -243 | 1.247 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 79 | -146 | 2.853 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 538 | -154 | 1.287 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2414 | 4.634 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 106 | -344 | 4.250 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 549 | -173 | 1.315 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 258 | -92 | 1.355 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 577 | -170 | 1.294 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 264 | -108 | 1.410 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.554 |
HCCN | cyanomethylene | 5 | Π | 129 | -301 | -430 | -0.428 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.658 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 24 | -378 | 16.898 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1038 | -753 | 1.725 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.507 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 315 | -103 | 1.328 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 799 | -304 | 1.381 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 198 | -67 | 1.336 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 75 | -36 | 1.482 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 98 | -98 | 1.999 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 562 | 281 | 0.500 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2171 | 569 | 0.738 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.251 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 618 | -191 | 1.309 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.274 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 546 | -239 | 1.438 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 193 | -366 | 2.899 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.719 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.345 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 354 | -105 | 1.296 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.720 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.673 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.676 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 242 | -133 | 1.551 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 255 | -64 | 1.253 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.401 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 299 | -190 | 1.637 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2955 | 747 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2197 | 576 | 0.738 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 326 | -164 | 1.501 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.602 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 272 | 137 | 0.495 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 228 | 111 | 0.513 |
ONNO | NO dimer | 6 | B2 | 429 | 674 | 245 | 0.637 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 304 | -102 | 1.336 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 184 | -86 | 1.468 |