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
HSEh1PBE/6-31G
Calculated values were scaled by 0.9566.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.605 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 779 | -227 | 1.292 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 287 | -95 | 1.333 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 234 | -74 | 1.314 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 220 | -113 | 1.510 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 796 | -217 | 1.272 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 340 | -156 | 1.458 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 214 | -80 | 1.376 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 200 | -126 | 1.631 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.492 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 163 | -99 | 1.604 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 303 | -162 | 1.535 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 536 | -244 | 1.456 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 531 | 242 | 0.544 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 86 | -86 | 2.011 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 418 | -1024 | 3.447 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 829 | -322 | 1.389 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3010 | 2739 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.822 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 51 | 24 | 0.534 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 154 | 95 | 0.384 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 11 | -49 | 5.697 | |
KCN | Potassium cyanide | 3 | A' | 139 | 110 | -29 | 1.263 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 669 | -219 | 1.328 | |
N2H4 | Hydrazine | 12 | B | 966 | 500 | -466 | 1.931 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 993 | -398 | 1.401 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -19 | 1.273 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 967 | -261 | 1.270 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 138 | 77 | 0.441 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 380 | 156 | 0.589 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.263 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 716 | -2363 | 4.301 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.414 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 763 | -233 | 1.306 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 213 | -237 | 2.115 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -180 | 1.331 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 131 | -65 | 1.497 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 421 | 165 | 0.609 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 218 | -60 | 1.275 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 234 | -116 | 1.495 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 351 | -105 | 1.300 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 541 | -206 | 1.381 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 491 | -159 | 1.324 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 599 | -175 | 1.292 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 387 | -229 | 1.591 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 323 | -202 | 1.625 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 214 | -133 | 1.620 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 371 | 137 | 0.631 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 257 | -78 | 1.302 | |
HCCN | cyanomethylene | 5 | Π | 129 | -122 | -251 | -1.058 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 902 | -367 | 1.406 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 659 | -189 | 1.288 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 346 | -198 | 1.572 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 225 | -160 | 1.713 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 224 | -164 | 1.730 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 318 | -221 | 1.695 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1022 | -480 | 1.470 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 336 | -217 | 1.643 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 421 | -194 | 1.462 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 239 | -230 | 1.962 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 422 | -117 | 1.277 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 618 | -160 | 1.259 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 517 | -172 | 1.332 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 351 | -182 | 1.519 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 318 | -175 | 1.552 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 221 | -97 | 1.442 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 290 | -139 | 1.478 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 281 | 91 | 0.677 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 195 | -207 | 2.064 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 892 | -259 | 1.291 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 382 | -136 | 1.356 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 997 | -365 | 1.366 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 765 | -300 | 1.392 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 284 | -214 | 1.752 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 980 | -411 | 1.420 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 340 | -190 | 1.558 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 757 | -423 | 1.560 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 648 | -390 | 1.603 | |
HClO4 | perchloric acid | 5 | A' | 711 | 490 | -221 | 1.452 | |
HClO4 | perchloric acid | 6 | A' | 569 | 300 | -269 | 1.896 | |
HClO4 | perchloric acid | 7 | A' | 548 | 287 | -261 | 1.909 | |
HClO4 | perchloric acid | 8 | A' | 405 | 199 | -206 | 2.038 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 754 | -488 | 1.646 | |
HClO4 | perchloric acid | 10 | A" | 576 | 303 | -273 | 1.901 | |
HClO4 | perchloric acid | 11 | A" | 408 | 210 | -198 | 1.946 | |
HClO4 | perchloric acid | 12 | A" | 191 | -99 | -290 | -1.937 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 494 | -1297 | 3.626 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 417 | -158 | 1.378 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 385 | -148 | 1.385 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 358 | -162 | 1.454 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 382 | -568 | 2.487 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 46 | -325 | 8.054 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 112 | -53 | 1.473 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1009 | -326 | 1.323 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 361 | -169 | 1.468 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 227 | -150 | 1.661 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 265 | -127 | 1.479 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 910 | -300 | 1.330 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 375 | -157 | 1.419 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 91 | -137 | 2.494 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 275 | -78 | 1.282 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 378 | -97 | 1.258 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 329 | -108 | 1.327 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 299 | -106 | 1.356 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 190 | -74 | 1.387 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 331 | 124 | 0.625 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 214 | -114 | 1.530 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 232 | -96 | 1.416 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 297 | -145 | 1.488 | |
N2O | Nitrous oxide | 3 | Π | 589 | 451 | -138 | 1.307 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 565 | -225 | 1.398 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 250 | -168 | 1.673 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 621 | -202 | 1.325 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 687 | -259 | 1.376 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 288 | -160 | 1.555 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 724 | -386 | 1.532 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 469 | -170 | 1.362 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 736 | -368 | 1.499 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 154 | -54 | 1.350 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 290 | -264 | 1.910 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 302 | -222 | 1.736 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 195 | -192 | 1.985 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 194 | 85 | 0.562 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -227 | -423 | -0.865 | |
C3 | carbon trimer | 3 | Πu | 63 | 195 | 131 | 0.326 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 468 | -127 | 1.271 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 483 | 202 | 0.582 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 88 | -68 | 1.766 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 240 | -66 | 1.274 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 179 | -56 | 1.315 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1521 | -662 | 1.435 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2105 | 504 | 0.761 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 666 | -196 | 1.295 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 420 | -182 | 1.433 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 289 | -114 | 1.395 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 307 | -197 | 1.640 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 362 | -230 | 1.636 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 271 | -170 | 1.627 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 166 | -107 | 1.649 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.397 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 901 | -242 | 1.269 | |
HSSSH | trisulfane | 5 | A' | 240 | 162 | -78 | 1.481 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 269 | -97 | 1.362 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 215 | -59 | 1.274 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 322 | -84 | 1.260 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 222 | -68 | 1.308 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 349 | -90 | 1.259 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.649 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.631 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 366 | 130 | 0.644 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 619 | 379 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1054 | -355 | 1.336 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 338 | -120 | 1.356 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 902 | -264 | 1.293 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 533 | -146 | 1.275 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 284 | -96 | 1.336 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 247 | -65 | 1.265 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 650 | -198 | 1.305 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 241 | -251 | 2.046 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 398 | -257 | 1.647 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 548 | -242 | 1.441 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 314 | -159 | 1.507 | |
H2OH2O | water dimer | 7 | A' | 143 | 239 | 96 | 0.599 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.631 | |
H2OH2O | water dimer | 10 | A" | 523 | 776 | 253 | 0.674 | |
H2OH2O | water dimer | 11 | A" | 108 | 161 | 53 | 0.670 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.698 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 238 | -137 | 1.576 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 78 | 30 | 0.612 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 808 | -414 | 1.513 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 301 | -181 | 1.603 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 198 | -121 | 1.609 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 124 | -100 | 1.800 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 309 | -190 | 1.617 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 259 | -153 | 1.592 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 361 | -179 | 1.495 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2994 | 786 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2187 | 566 | 0.741 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 886 | -277 | 1.312 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.477 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 470 | -322 | 1.686 | |
ONNO | NO dimer | 2 | A1 | 239 | 417 | 178 | 0.573 | |
ONNO | NO dimer | 3 | A1 | 135 | 276 | 142 | 0.487 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.542 |
ONNO | NO dimer | 6 | B2 | 429 | 661 | 232 | 0.649 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 179 | 79 | 0.558 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 197 | -80 | 1.407 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 180 | -90 | 1.499 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 147 | -65 | 1.440 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 824 | -378 | 1.458 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 576 | -434 | 1.754 |