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/3-21G
Calculated values were scaled by 0.9587.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 340 | 140 | 0.588 |
CHCl3 | Chloroform | 5 | E | 774 | 1188 | 414 | 0.651 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 296 | -86 | 1.291 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 223 | -110 | 1.493 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 210 | -116 | 1.555 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 284 | -112 | 1.395 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 327 | -138 | 1.420 | |
C2Cl6 | hexachloroethane | 5 | A2u | 675 | 340 | -335 | 1.984 | |
C2Cl6 | hexachloroethane | 6 | A2u | 372 | 249 | -123 | 1.491 | |
C2Cl6 | hexachloroethane | 9 | Eg | 223 | 816 | 593 | 0.273 | |
C2Cl6 | hexachloroethane | 12 | Eu | 169 | 755 | 586 | 0.224 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 105 | -40 | 1.386 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.485 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.429 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 588 | -150 | 1.255 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 530 | 241 | 0.545 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -353 | -543 | -0.538 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.309 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 424 | -1018 | 3.403 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 830 | -531 | 1.640 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2982 | 1521 | 0.490 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3050 | 2779 | 0.089 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 94 | -29 | 1.312 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 95 | -93 | 1.972 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 87 | 60 | 0.310 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 157 | 98 | 0.376 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 199 | 72 | 0.639 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 229 | -60 | 1.260 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 2.996 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 94 | -41 | 1.434 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1000 | -391 | 1.391 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 749 | 246 | 0.672 | |
C3H6O | Oxetane | 18 | B1 | 90 | 130 | 41 | 0.689 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 144 | 83 | 0.424 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 529 | 305 | 0.424 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 748 | -2331 | 4.117 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 32 | -50 | 2.528 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 929 | 311 | 0.665 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 448 | 153 | 0.658 | |
HCCCl | Chloroacetylene | 4 | Π | 604 | 879 | 275 | 0.687 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 130 | -129 | 1.994 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 229 | -66 | 1.288 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 790 | -206 | 1.261 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 98 | -40 | 1.408 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 100 | -28 | 1.278 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 228 | 103 | 0.548 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 253 | -197 | 1.775 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 577 | 240 | 0.584 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -180 | 1.331 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -49 | -244 | -4.013 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 470 | 214 | 0.545 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.278 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.659 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.343 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 135 | -36 | 1.267 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 354 | -93 | 1.261 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 527 | -220 | 1.419 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 505 | -145 | 1.288 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 409 | -119 | 1.290 | |
HCCl | Chloromethylene | 3 | A' | 812 | 608 | -204 | 1.335 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 650 | 278 | 0.572 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 384 | -222 | 1.579 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 456 | -160 | 1.351 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 381 | -144 | 1.378 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 248 | -99 | 1.397 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.555 |
HCCN | cyanomethylene | 4 | Π | 383 | 578 | 195 | 0.662 | |
HCCN | cyanomethylene | 5 | Π | 129 | 301 | 172 | 0.428 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 419 | -125 | 1.297 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 283 | -102 | 1.361 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 281 | -107 | 1.381 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 369 | -170 | 1.462 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1171 | -331 | 1.283 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 414 | -139 | 1.337 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 409 | -124 | 1.303 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 355 | -138 | 1.389 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 251 | -67 | 1.266 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 316 | -113 | 1.358 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 226 | 73 | 0.677 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -337 | -739 | -1.192 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 312 | -186 | 1.599 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 404 | -126 | 1.313 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 878 | -302 | 1.343 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 724 | -314 | 1.433 | |
HClO4 | perchloric acid | 6 | A' | 569 | 362 | -207 | 1.572 | |
HClO4 | perchloric acid | 7 | A' | 548 | 335 | -213 | 1.638 | |
HClO4 | perchloric acid | 8 | A' | 405 | 242 | -163 | 1.676 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 897 | -345 | 1.385 | |
HClO4 | perchloric acid | 10 | A" | 576 | 373 | -203 | 1.543 | |
HClO4 | perchloric acid | 11 | A" | 408 | 268 | -140 | 1.523 | |
HClO4 | perchloric acid | 12 | A" | 191 | -225 | -416 | -0.849 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 652 | -1139 | 2.748 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 410 | -110 | 1.270 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 676 | -274 | 1.405 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 134 | -237 | 2.775 |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 544 | -306 | 1.562 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 284 | -94 | 1.330 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 308 | -85 | 1.275 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 915 | 285 | 0.688 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1029 | 415 | 0.597 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 123 | -105 | 1.858 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 199 | -65 | 1.328 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 262 | -80 | 1.306 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.064 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 122 | -40 | 1.324 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 90 | -26 | 1.290 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3403 | 492 | 0.855 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 559 | -231 | 1.413 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 261 | -157 | 1.601 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 717 | -229 | 1.320 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 309 | -138 | 1.447 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 844 | -266 | 1.315 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 435 | -668 | 2.535 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 144 | -64 | 1.447 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 409 | -145 | 1.353 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 384 | -140 | 1.365 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 238 | -149 | 1.624 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 206 | 97 | 0.529 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -71 | -182 | -1.578 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -197 | -393 | -0.998 | |
C3 | carbon trimer | 3 | Πu | 63 | 177 | 114 | 0.358 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 453 | -141 | 1.311 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 462 | 181 | 0.608 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 575 | 221 | 0.616 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 111 | -32 | 1.294 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 330 | -87 | 1.263 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 115 | -41 | 1.359 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 167 | -49 | 1.291 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 105 | -56 | 1.534 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1500 | -683 | 1.455 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2077 | 476 | 0.771 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 685 | -177 | 1.258 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 306 | -98 | 1.321 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 360 | -144 | 1.399 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 429 | -163 | 1.381 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 308 | -133 | 1.431 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 172 | -101 | 1.589 | |
HSSSH | trisulfane | 5 | A' | 240 | 152 | -88 | 1.576 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 118 | -35 | 1.299 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2030 | -919 | 1.453 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2304 | -634 | 1.275 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 469 | 201 | 0.571 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 440 | -157 | 1.357 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 448 | -129 | 1.288 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 577 | -208 | 1.360 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 246 | -313 | 2.272 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.682 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 379 | 143 | 0.622 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 422 | -150 | 1.354 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 310 | -137 | 1.440 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 258 | 126 | 0.511 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 790 | -246 | 1.311 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 477 | -123 | 1.259 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.303 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 345 | -113 | 1.329 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 503 | -176 | 1.349 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.378 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 1802 | 953 | 0.471 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 235 | -257 | 2.095 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 444 | -211 | 1.475 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.321 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 575 | -145 | 1.252 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 540 | -250 | 1.462 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 287 | -187 | 1.653 | |
H2OH2O | water dimer | 6 | A' | 311 | 558 | 247 | 0.558 | |
H2OH2O | water dimer | 7 | A' | 143 | 322 | 179 | 0.444 | |
H2OH2O | water dimer | 8 | A' | 103 | 246 | 143 | 0.419 | |
H2OH2O | water dimer | 10 | A" | 523 | 874 | 351 | 0.598 | |
H2OH2O | water dimer | 11 | A" | 108 | 311 | 203 | 0.347 | |
H2OH2O | water dimer | 12 | A" | 88 | 202 | 114 | 0.435 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 223 | -152 | 1.684 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 832 | -390 | 1.469 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 367 | -115 | 1.313 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 253 | -66 | 1.261 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 163 | -61 | 1.376 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 367 | -132 | 1.358 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 323 | -89 | 1.276 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 339 | -201 | 1.593 | |
C5H6 | Propellane | 9 | A2" | 615 | 472 | -143 | 1.304 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2985 | 777 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2252 | 631 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.516 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 426 | -366 | 1.858 | |
ONNO | NO dimer | 2 | A1 | 239 | 526 | 287 | 0.455 | |
ONNO | NO dimer | 3 | A1 | 135 | 356 | 222 | 0.378 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.525 |
ONNO | NO dimer | 6 | B2 | 429 | 744 | 314 | 0.577 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 524 | 308 | 0.412 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 267 | -203 | 1.762 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 510 | -189 | 1.371 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 186 | 86 | 0.537 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 438 | -114 | 1.260 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 193 | -84 | 1.433 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 643 | 237 | 0.631 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1054 | -433 | 1.411 | |
KrH+ | Protonated Krypton | 1 | Σ | 2398 | 1883 | -515 | 1.273 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 971 | -325 | 1.335 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 739 | -358 | 1.484 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 592 | -168 | 1.283 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 628 | 248 | 0.606 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 891 | -311 | 1.348 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 546 | -464 | 1.850 |