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
G3B3
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 347 | 147 | 0.576 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 211 | -51 | 1.241 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 85 | -204 | 3.408 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.477 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 219 | -57 | 1.261 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.248 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 424 | -1018 | 3.399 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 847 | -304 | 1.358 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3111 | 2840 | 0.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.339 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.112 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 625 | -821 | 2.312 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 726 | -718 | 1.988 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1067 | -217 | 1.203 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1515 | 789 | 0.479 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1519 | 889 | 0.415 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3124 | 2873 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3136 | 2934 | 0.064 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.088 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 773 | -2237 | 3.895 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 979 | -280 | 1.286 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3183 | 2420 | 0.240 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3209 | 3086 | 0.038 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.602 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 46 | 19 | 0.584 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.353 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 1.968 | |
KCN | Potassium cyanide | 3 | A' | 139 | 203 | 64 | 0.685 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.229 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1044 | -347 | 1.333 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1283 | 393 | 0.694 | |
C3H6O | Oxetane | 18 | B1 | 90 | 67 | -23 | 1.340 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 130 | 69 | 0.469 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 697 | -2382 | 4.419 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 207 | -52 | 1.252 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 773 | -223 | 1.289 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -179 | -629 | -2.514 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 153 | -43 | 1.281 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 290 | -60 | 1.205 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.657 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 360 | -96 | 1.266 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 596 | -151 | 1.252 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -270 | -641 | -1.377 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -153 | 1.337 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 450 | 216 | 0.520 |
HCCN | cyanomethylene | 5 | Π | 129 | -290 | -419 | -0.444 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 305 | 115 | 0.623 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -97 | -499 | -4.159 | |
HClO4 | perchloric acid | 12 | A" | 191 | 153 | -38 | 1.251 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 775 | -1015 | 2.309 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 137 | -28 | 1.204 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 644 | -388 | 1.603 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1062 | 415 | 0.609 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 482 | -425 | 1.883 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 930 | 438 | 0.529 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 189 | -39 | 1.206 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 375 | 168 | 0.552 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | -79 | -321 | -3.065 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | -68 | -418 | -5.120 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 55 | -17 | 1.299 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 338 | -80 | 1.237 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 825 | -279 | 1.339 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 318 | -69 | 1.217 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 196 | 87 | 0.555 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 84 | -113 | 2.343 | |
C3 | carbon trimer | 3 | Πu | 63 | 185 | 122 | 0.343 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
HDO | Water-d1 | 2 | A' | 2727 | 3727 | 1000 | 0.732 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 683 | -144 | 1.211 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.399 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.639 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.591 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 357 | 121 | 0.661 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 632 | 392 | 0.380 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 808 | -228 | 1.283 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 478 | -122 | 1.256 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1113 | -296 | 1.266 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.669 | |
H2OH2O | water dimer | 6 | A' | 311 | 464 | 153 | 0.671 | |
H2OH2O | water dimer | 7 | A' | 143 | 233 | 90 | 0.614 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.632 | |
H2OH2O | water dimer | 12 | A" | 88 | -67 | -155 | -1.318 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.483 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.348 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 324 | -165 | 1.508 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3101 | 893 | 0.712 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2316 | 695 | 0.700 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.554 | |
ONNO | NO dimer | 2 | A1 | 239 | 407 | 167 | 0.589 | |
ONNO | NO dimer | 3 | A1 | 135 | 317 | 183 | 0.424 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.480 |
ONNO | NO dimer | 6 | B2 | 429 | 721 | 292 | 0.595 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 53 | -159 | 4.038 |