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
B1B95/CEP-31G
Calculated values were scaled by 0.9575.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.654 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 175 | -65 | 1.373 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 93 | -44 | 1.479 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.647 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 324 | 124 | 0.617 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 40 | -37 | 1.932 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 744 | -269 | 1.361 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 554 | -149 | 1.269 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 300 | -196 | 1.656 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 197 | -97 | 1.495 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 210 | -116 | 1.549 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1000 | -269 | 1.269 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 249 | -147 | 1.593 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 148 | -114 | 1.773 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 301 | -164 | 1.543 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 480 | -300 | 1.626 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 498 | -275 | 1.551 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 524 | 235 | 0.551 |
HNCO | Isocyanic acid | 4 | A' | 777 | 553 | -224 | 1.405 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 125 | -453 | 4.637 | |
CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 141 | -37 | 1.266 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 46 | -64 | 2.366 |
C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.294 | |
C4H8S | Thiophene, tetrahydro- | 5 | A | 1464 | 2977 | 1513 | 0.492 | |
C4H8S | Thiophene, tetrahydro- | 6 | A | 1441 | 2977 | 1536 | 0.484 | |
C4H8S | Thiophene, tetrahydro- | 7 | A | 1321 | 2952 | 1631 | 0.447 | |
C4H8S | Thiophene, tetrahydro- | 8 | A | 1276 | 2945 | 1669 | 0.433 | |
C4H8S | Thiophene, tetrahydro- | 11 | A | 1023 | 1426 | 403 | 0.717 | |
C4H8S | Thiophene, tetrahydro- | 12 | A | 888 | 1422 | 534 | 0.625 | |
C4H8S | Thiophene, tetrahydro- | 13 | A | 829 | 1306 | 477 | 0.635 | |
C4H8S | Thiophene, tetrahydro- | 14 | A | 822 | 1292 | 470 | 0.636 | |
C4H8S | Thiophene, tetrahydro- | 15 | A | 678 | 1258 | 580 | 0.539 | |
C4H8S | Thiophene, tetrahydro- | 16 | A | 472 | 1240 | 768 | 0.381 | |
C4H8S | Thiophene, tetrahydro- | 17 | A | 290 | 1183 | 893 | 0.245 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 150 | -43 | 1.283 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 41 | -24 | 1.596 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 171 | -83 | 1.483 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 138 | -35 | 1.255 | |
N2H4 | Hydrazine | 12 | B | 966 | 432 | -534 | 2.235 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 290 | 87 | 0.700 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 772 | -212 | 1.274 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.376 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 173 | 112 | 0.352 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 393 | 169 | 0.571 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 278 | 141 | 0.493 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.262 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.262 |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 169 | -58 | 1.345 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 275 | 89 | 0.676 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.260 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 78 | -39 | 1.509 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 212 | -62 | 1.291 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 165 | -105 | 1.640 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 133 | -37 | 1.283 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -179 | 1.330 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 483 | 226 | 0.531 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 432 | 132 | 0.695 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 221 | 77 | 0.652 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 110 | -60 | 1.545 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 135 | -39 | 1.293 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 551 | -223 | 1.405 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 375 | -240 | 1.639 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 319 | -206 | 1.646 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 218 | -129 | 1.589 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 365 | 131 | 0.642 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.319 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 160 | -104 | 1.651 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.368 |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 191 | -139 | 1.729 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 148 | -40 | 1.269 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.268 | |
HNC | hydrogen isocyanide | 3 | Π | 477 | 682 | 205 | 0.699 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 287 | -86 | 1.299 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 866 | -286 | 1.330 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 365 | -153 | 1.420 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 943 | -419 | 1.444 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 725 | -340 | 1.469 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 261 | -237 | 1.909 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 920 | -471 | 1.511 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 311 | -219 | 1.705 | |
AlCl3 | Aluminum trichloride | 4 | E' | 150 | 119 | -31 | 1.257 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 246 | -87 | 1.352 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 648 | -413 | 1.638 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 493 | -222 | 1.451 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 262 | -287 | 2.092 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 731 | -584 | 1.799 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 286 | -303 | 2.058 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 190 | -215 | 2.135 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 602 | -214 | 1.355 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 410 | -165 | 1.401 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 375 | -158 | 1.420 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 107 | -67 | 1.627 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 357 | -163 | 1.455 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 284 | -666 | 3.349 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 805 | -330 | 1.410 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 582 | -250 | 1.429 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 320 | -228 | 1.713 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 285 | -137 | 1.479 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 228 | -150 | 1.660 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 173 | -51 | 1.293 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1106 | -346 | 1.313 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 890 | -267 | 1.300 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 629 | -253 | 1.403 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 316 | -242 | 1.763 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 294 | -212 | 1.721 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 175 | -112 | 1.639 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 175 | -112 | 1.639 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 934 | -317 | 1.340 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 378 | -114 | 1.301 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 249 | -95 | 1.381 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 124 | -70 | 1.571 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 210 | -74 | 1.354 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 190 | -62 | 1.324 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 139 | -59 | 1.430 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 139 | -232 | 2.663 |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 658 | -234 | 1.357 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 334 | -153 | 1.458 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.397 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 680 | -211 | 1.311 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 339 | -193 | 1.567 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 103 | -125 | 2.220 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 322 | -90 | 1.281 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 681 | -183 | 1.269 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 241 | -112 | 1.463 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 356 | -119 | 1.334 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 625 | -175 | 1.281 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 194 | -74 | 1.379 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 298 | -91 | 1.304 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 166 | -76 | 1.462 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 257 | -93 | 1.363 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1094 | -392 | 1.359 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 925 | -318 | 1.344 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 826 | -324 | 1.392 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 626 | -270 | 1.430 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 589 | -234 | 1.398 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 319 | -243 | 1.760 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 306 | -245 | 1.801 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 301 | -217 | 1.723 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 267 | -142 | 1.534 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 223 | -167 | 1.745 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 164 | -102 | 1.623 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 536 | -147 | 1.275 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 253 | -116 | 1.458 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 222 | -90 | 1.405 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 279 | -136 | 1.488 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 170 | -67 | 1.391 | |
ICl | Iodine monochloride | 1 | Σ | 381 | -589 | -971 | -0.647 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 812 | -393 | 1.485 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 385 | -192 | 1.498 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 255 | -153 | 1.599 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 125 | -93 | 1.741 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 171 | -111 | 1.652 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 411 | -175 | 1.427 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 238 | -150 | 1.628 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 929 | -505 | 1.544 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 221 | -141 | 1.637 | |
N2O | Nitrous oxide | 3 | Π | 589 | 457 | -132 | 1.290 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 152 | -50 | 1.325 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 75 | -20 | 1.260 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 178 | -66 | 1.372 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 197 | -57 | 1.288 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 137 | -39 | 1.282 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 987 | -335 | 1.339 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 364 | -117 | 1.322 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 185 | -81 | 1.436 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 458 | -132 | 1.289 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 233 | -100 | 1.429 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.429 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 332 | -92 | 1.276 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 113 | -37 | 1.324 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 171 | -50 | 1.295 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 304 | -90 | 1.295 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 227 | -72 | 1.318 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 457 | -135 | 1.297 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 198 | -75 | 1.378 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 62 | -38 | 1.603 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 191 | -91 | 1.477 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 691 | -255 | 1.368 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 268 | -180 | 1.672 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 711 | -399 | 1.561 | |
NO | Nitric oxide | 1 | Σ | 1876 | 929 | -947 | 2.019 | |
S8 | Octasulfur | 2 | A1 | 218 | 171 | -47 | 1.273 | |
S8 | Octasulfur | 4 | B2 | 243 | 193 | -50 | 1.257 | |
S8 | Octasulfur | 11 | E3 | 248 | 195 | -53 | 1.273 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 125 | 62 | 0.503 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 151 | -57 | 1.374 | |
C3 | carbon trimer | 3 | Πu | 63 | 317 | 253 | 0.200 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 375 | 187 | 0.501 |
LiO | lithium oxide | 1 | Σ | 799 | -2506 | -3305 | -0.319 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 518 | 195 | 0.623 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 487 | 206 | 0.577 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 331 | -87 | 1.263 |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1048 | -369 | 1.352 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 632 | -241 | 1.381 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 328 | -144 | 1.439 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 747 | -244 | 1.327 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 306 | -176 | 1.575 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 217 | -119 | 1.550 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -49 | 1.323 | |
BeS | beryllium sulfide | 1 | Σ | 986 | 3580 | 2595 | 0.275 | |
B2O2 | Diboron dioxide | 5 | Πu | 213 | 42 | -171 | 5.073 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 248 | -107 | 1.432 | |
AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 155 | -45 | 1.294 | |
IF | Iodine monofluoride | 1 | Σ | 604 | -1471 | -2075 | -0.411 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 175 | -238 | 2.360 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 80 | -122 | 2.532 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 872 | -294 | 1.337 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 537 | -142 | 1.265 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 278 | -102 | 1.365 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 149 | 0.617 | |
ONNO | NO dimer | 3 | A1 | 135 | 274 | 140 | 0.490 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 177 | 60 | 0.660 |
ONNO | NO dimer | 6 | B2 | 429 | 659 | 230 | 0.651 |