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
M06-2X/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 340 | 140 | 0.587 |
CHCl3 | Chloroform | 5 | E | 774 | 1268 | 494 | 0.611 | |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 813 | -193 | 1.238 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 301 | -81 | 1.268 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 246 | -62 | 1.253 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 231 | -102 | 1.444 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 833 | -180 | 1.216 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 363 | -133 | 1.368 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 229 | -65 | 1.283 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 218 | -108 | 1.498 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 281 | -115 | 1.410 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.371 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 324 | -141 | 1.435 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 555 | -225 | 1.404 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 561 | 272 | 0.515 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 96 | -76 | 1.790 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -162 | -352 | -1.172 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.207 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 440 | -1002 | 3.275 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 871 | -280 | 1.322 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3160 | 2889 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -70 | 1.598 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.522 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 567 | 174 | 0.693 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 13 | -47 | 4.732 | |
HNCNH | diiminomethane | 8 | B | 890 | 701 | -189 | 1.270 | |
N2H4 | Hydrazine | 12 | B | 966 | 572 | -394 | 1.688 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1064 | -327 | 1.307 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1289 | 399 | 0.691 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 142 | 81 | 0.431 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 510 | 286 | 0.439 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 203 | -45 | 1.221 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 780 | -2299 | 3.948 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 896 | 278 | 0.689 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 425 | 130 | 0.695 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 169 | -90 | 1.535 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 795 | -201 | 1.253 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 104 | -34 | 1.323 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 235 | -215 | 1.913 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 572 | -151 | 1.264 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 142 | -53 | 1.375 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 468 | 212 | 0.548 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.352 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.647 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 365 | -91 | 1.250 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 136 | -35 | 1.253 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 97 | -34 | 1.351 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 572 | -175 | 1.307 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 518 | -132 | 1.254 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 598 | 226 | 0.621 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 443 | -163 | 1.368 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 429 | -186 | 1.435 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 357 | -168 | 1.470 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 238 | -109 | 1.457 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 415 | 181 | 0.564 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 452 | -119 | 1.263 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 178 | -157 | 1.885 | |
HCCN | cyanomethylene | 5 | Π | 129 | -197 | -326 | -0.654 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 968 | -301 | 1.311 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 380 | -164 | 1.433 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 259 | -126 | 1.486 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 253 | -135 | 1.533 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 351 | -188 | 1.537 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1089 | -413 | 1.379 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 379 | -174 | 1.460 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 568 | -121 | 1.213 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 377 | -156 | 1.413 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 344 | -149 | 1.435 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 242 | -76 | 1.315 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 324 | -105 | 1.322 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 285 | 95 | 0.666 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -174 | -576 | -2.316 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 413 | -105 | 1.255 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1094 | -268 | 1.245 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 831 | -234 | 1.282 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 305 | -193 | 1.633 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1055 | -336 | 1.319 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 363 | -167 | 1.461 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 804 | -376 | 1.468 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 676 | -362 | 1.536 | |
HClO4 | perchloric acid | 5 | A' | 711 | 588 | -123 | 1.210 | |
HClO4 | perchloric acid | 6 | A' | 569 | 322 | -247 | 1.769 | |
HClO4 | perchloric acid | 7 | A' | 548 | 312 | -236 | 1.757 | |
HClO4 | perchloric acid | 8 | A' | 405 | 231 | -174 | 1.753 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 800 | -442 | 1.553 | |
HClO4 | perchloric acid | 10 | A" | 576 | 337 | -239 | 1.709 | |
HClO4 | perchloric acid | 11 | A" | 408 | 250 | -158 | 1.634 | |
HClO4 | perchloric acid | 12 | A" | 191 | -91 | -282 | -2.109 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 423 | -1368 | 4.235 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 454 | -121 | 1.265 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 418 | -115 | 1.275 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 389 | -131 | 1.336 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 407 | -543 | 2.334 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 89 | -282 | 4.148 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 121 | -44 | 1.367 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1063 | -272 | 1.255 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 414 | -117 | 1.281 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 274 | -104 | 1.381 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 291 | -101 | 1.348 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 957 | -253 | 1.265 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 167 | -35 | 1.212 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 925 | 311 | 0.664 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 429 | -103 | 1.241 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 96 | -132 | 2.373 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 333 | -72 | 1.217 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 214 | -50 | 1.232 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.611 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 362 | -80 | 1.220 | |
N2O | Nitrous oxide | 3 | Π | 589 | 451 | -138 | 1.305 | |
GeCl4 | Germanium Tetrachloride | 4 | T2 | 172 | 141 | -31 | 1.222 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 614 | -176 | 1.287 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 257 | -161 | 1.625 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 754 | -192 | 1.254 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 304 | -144 | 1.473 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 856 | -254 | 1.296 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 492 | -147 | 1.300 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 611 | -493 | 1.807 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 157 | -51 | 1.322 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 359 | -195 | 1.541 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 353 | -171 | 1.485 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 221 | -167 | 1.755 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 218 | 109 | 0.499 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 312 | -644 | 3.061 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -274 | -470 | -0.717 | |
C3 | carbon trimer | 3 | Πu | 63 | 220 | 156 | 0.289 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 518 | 237 | 0.543 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 254 | -163 | 1.641 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 89 | -67 | 1.752 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1594 | -589 | 1.369 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2206 | 605 | 0.726 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 718 | -144 | 1.201 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 472 | -131 | 1.277 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 328 | -76 | 1.231 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 343 | -161 | 1.470 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 407 | -186 | 1.457 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 301 | -140 | 1.465 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 185 | -88 | 1.475 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 278 | -77 | 1.276 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 940 | -204 | 1.216 | |
HSSSH | trisulfane | 5 | A' | 240 | 165 | -75 | 1.452 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 300 | -66 | 1.219 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 236 | -54 | 1.228 | |
HBNH | Boranimine | 5 | Π | 461 | 662 | 201 | 0.696 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 356 | -83 | 1.232 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 596 | -189 | 1.318 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 236 | -323 | 2.365 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 426 | -236 | 1.553 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 398 | 162 | 0.594 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 469 | -103 | 1.219 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 354 | -93 | 1.263 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 204 | 72 | 0.648 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 644 | 404 | 0.373 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 814 | -222 | 1.273 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 488 | -112 | 1.229 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1115 | -294 | 1.264 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 348 | -111 | 1.318 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 305 | -75 | 1.247 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 259 | -54 | 1.207 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 255 | -237 | 1.928 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 404 | -251 | 1.620 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 565 | -224 | 1.397 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 309 | -165 | 1.533 | |
H2OH2O | water dimer | 6 | A' | 311 | 450 | 139 | 0.692 | |
H2OH2O | water dimer | 7 | A' | 143 | 240 | 97 | 0.595 | |
H2OH2O | water dimer | 8 | A' | 103 | 201 | 98 | 0.513 | |
H2OH2O | water dimer | 10 | A" | 523 | 793 | 270 | 0.660 | |
H2OH2O | water dimer | 11 | A" | 108 | 263 | 155 | 0.410 | |
H2OH2O | water dimer | 12 | A" | 88 | 186 | 98 | 0.474 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 280 | -95 | 1.339 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3265 | 460 | 0.859 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 815 | -407 | 1.500 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 353 | -129 | 1.366 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 252 | -67 | 1.265 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 145 | -79 | 1.546 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 361 | -138 | 1.382 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 325 | -87 | 1.267 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 379 | -161 | 1.424 | |
C5H6 | Propellane | 18 | E" | 714 | 1136 | 422 | 0.629 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3146 | 938 | 0.702 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2342 | 721 | 0.692 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 927 | -236 | 1.255 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 354 | -136 | 1.385 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 483 | -309 | 1.639 | |
ONNO | NO dimer | 2 | A1 | 239 | 464 | 225 | 0.516 | |
ONNO | NO dimer | 3 | A1 | 135 | 340 | 206 | 0.395 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.528 |
ONNO | NO dimer | 6 | B2 | 429 | 745 | 316 | 0.576 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 566 | -133 | 1.234 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 203 | 103 | 0.492 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 216 | -61 | 1.282 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 907 | -389 | 1.429 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 715 | -382 | 1.534 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 589 | -170 | 1.288 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 402 | -136 | 1.338 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4109 | 415 | 0.899 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 895 | -307 | 1.344 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 591 | -419 | 1.710 |