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/3-21G*
Calculated values were scaled by 0.982.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 262 | -64 | 1.243 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | -3263 | -4023 | -0.233 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 425 | -1017 | 3.391 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 835 | -316 | 1.379 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2926 | 1465 | 0.499 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.641 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 226 | -63 | 1.277 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.918 | |
HNCNH | diiminomethane | 8 | B | 890 | 713 | -177 | 1.247 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -100 | -148 | -0.481 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -98 | -338 | -2.458 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1034 | -357 | 1.345 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.652 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 284 | 86 | 0.698 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 340 | 137 | 0.598 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3313 | 713 | 0.785 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 129 | -33 | 1.257 | |
C3H6O | Oxetane | 18 | B1 | 90 | 61 | -28 | 1.464 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 982 | -246 | 1.251 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 151 | 90 | 0.404 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 519 | 295 | 0.432 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.571 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.289 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.289 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.280 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 207 | -88 | 1.424 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.234 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 128 | -58 | 1.455 |
C6H6 | Benzvalene | 10 | A1 | 996 | 769 | -227 | 1.295 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 309 | -141 | 1.457 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.555 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 695 | 223 | 0.679 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 422 | 165 | 0.608 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 228 | -72 | 1.315 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.311 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 231 | 87 | 0.624 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.337 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 620 | -138 | 1.222 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 500 | -150 | 1.299 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 132 | -38 | 1.283 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 356 | 122 | 0.657 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 885 | -251 | 1.284 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 163 | -101 | 1.622 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.389 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 688 | 209 | 0.696 | |
HCCN | cyanomethylene | 4 | Π | 383 | 610 | 227 | 0.628 | |
HCCN | cyanomethylene | 5 | Π | 129 | 382 | 253 | 0.337 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 499 | -190 | 1.382 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 182 | -69 | 1.380 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.260 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 482 | 149 | 0.690 | |
HClO4 | perchloric acid | 12 | A" | 191 | 93 | -98 | 2.061 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1221 | -570 | 1.467 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 449 | -501 | 2.114 |
H2SO4 | Sulfuric acid | 8 | A | 224 | 109 | -115 | 2.052 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 160 | -128 | 1.801 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 160 | -128 | 1.801 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 30 | -341 | 12.474 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1391 | -482 | 1.347 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 374 | -87 | 1.231 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 972 | -238 | 1.244 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 522 | -125 | 1.239 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 378 | -114 | 1.300 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 97 | -26 | 1.270 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 252 | -91 | 1.360 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 197 | -45 | 1.229 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 232 | -96 | 1.415 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 316 | -126 | 1.401 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 523 | -119 | 1.227 | |
O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.263 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 339 | -79 | 1.234 | |
S8 | Octasulfur | 3 | B1 | 411 | 334 | -77 | 1.230 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 169 | -96 | 1.566 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 349 | 108 | 0.690 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 165 | 102 | 0.381 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 306 | -81 | 1.264 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.590 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 19 | -92 | 5.751 | |
C3 | carbon trimer | 3 | Πu | 63 | -51 | -114 | -1.255 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 351 | -105 | 1.301 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 961 | 346 | 0.640 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 344 | -404 | 2.175 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 84 | -20 | 1.235 | |
NH2- | amino anion | 1 | A1 | 3122 | 2591 | -531 | 1.205 | |
NH2- | amino anion | 3 | B2 | 3190 | 2655 | -535 | 1.201 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1191 | -332 | 1.279 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 552 | -403 | 1.730 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1753 | -1196 | 1.682 | |
C2H4O4 | Formic acid dimer | 6 | Ag | 1214 | 791 | -423 | 1.534 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 1929 | -1010 | 1.524 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 547 | 279 | 0.490 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 223 | -50 | 1.224 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 314 | 112 | 0.642 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 671 | -156 | 1.232 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 621 | -164 | 1.264 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 254 | -305 | 2.201 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.640 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 866 | -198 | 1.228 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 366 | 130 | 0.644 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 484 | -116 | 1.240 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1035 | -374 | 1.361 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 642 | -148 | 1.230 | |
H2OH2O | water dimer | 3 | A' | 3601 | 3045 | -556 | 1.183 | |
H2OH2O | water dimer | 6 | A' | 311 | 832 | 521 | 0.374 | |
H2OH2O | water dimer | 7 | A' | 143 | 497 | 354 | 0.287 | |
H2OH2O | water dimer | 8 | A' | 103 | 268 | 165 | 0.385 | |
H2OH2O | water dimer | 10 | A" | 523 | 1021 | 498 | 0.512 | |
H2OH2O | water dimer | 11 | A" | 108 | 254 | 146 | 0.426 | |
H2OH2O | water dimer | 12 | A" | 88 | -337 | -425 | -0.261 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 300 | 143 | 0.525 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 203 | -172 | 1.849 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 150 | 102 | 0.319 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 250 | -69 | 1.274 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 181 | -43 | 1.237 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 333 | -79 | 1.239 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 699 | 254 | 0.637 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 655 | 340 | 0.481 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 519 | 303 | 0.416 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 266 | -204 | 1.767 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 201 | -69 | 1.345 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1041 | -255 | 1.245 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 747 | 233 | 0.688 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 765 | 240 | 0.686 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 583 | 203 | 0.652 |