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
B2PLYP/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 | 344 | 144 | 0.582 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 798 | -208 | 1.261 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 296 | -86 | 1.292 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 241 | -67 | 1.278 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 224 | -109 | 1.487 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 821 | -192 | 1.234 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 570 | -133 | 1.233 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 354 | -142 | 1.400 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 219 | -75 | 1.345 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 207 | -119 | 1.574 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 275 | -121 | 1.439 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 166 | -96 | 1.578 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 312 | -153 | 1.490 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 641 | -139 | 1.218 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 517 | 228 | 0.559 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 93 | -79 | 1.841 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 100 | -22 | 1.217 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.216 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 436 | -1006 | 3.310 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 858 | -293 | 1.341 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3134 | 2863 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.789 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.406 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 18 | -42 | 3.413 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 546 | -121 | 1.222 | |
C3H3NO | Isoxazole | 13 | A' | 857 | 707 | -150 | 1.212 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 595 | -293 | 1.493 | |
N2H4 | Hydrazine | 6 | A | 780 | 615 | -165 | 1.268 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 566 | 189 | 0.666 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 566 | 189 | 0.666 |
N2H4 | Hydrazine | 12 | B | 966 | 710 | -256 | 1.360 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 284 | -198 | 1.696 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.382 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1299 | 409 | 0.685 | |
C3H6O | Oxetane | 18 | B1 | 90 | 50 | -40 | 1.796 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 980 | -248 | 1.253 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 104 | 43 | 0.587 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 49 | -175 | 4.587 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.225 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 741 | -2338 | 4.154 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 187 | -72 | 1.385 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 797 | -199 | 1.250 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 121 | -329 | 3.730 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 118 | -78 | 1.661 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 455 | 199 | 0.563 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 249 | -101 | 1.405 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 371 | -76 | 1.205 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 554 | -193 | 1.348 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 479 | -171 | 1.356 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 598 | -175 | 1.293 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.558 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 332 | -193 | 1.581 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 218 | -129 | 1.594 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 427 | 193 | 0.547 |
HCCN | cyanomethylene | 5 | Π | 129 | -373 | -502 | -0.346 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 306 | -61 | 1.201 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 460 | -155 | 1.337 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 417 | -122 | 1.292 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 633 | -145 | 1.229 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 534 | -155 | 1.290 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 363 | -170 | 1.467 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 324 | -169 | 1.523 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 226 | -92 | 1.406 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 295 | -134 | 1.456 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 285 | 95 | 0.666 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 591 | -129 | 1.218 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 525 | -135 | 1.256 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -104 | -506 | -3.867 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 752 | -170 | 1.227 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 302 | -71 | 1.235 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 815 | -336 | 1.412 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -150 | 1.407 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 933 | -428 | 1.459 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 747 | -318 | 1.425 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 276 | -222 | 1.804 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1024 | -367 | 1.359 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 346 | -184 | 1.531 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 999 | -792 | 1.793 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 671 | -145 | 1.216 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 438 | -137 | 1.314 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 404 | -129 | 1.320 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 375 | -145 | 1.385 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 570 | -380 | 1.667 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 125 | -246 | 2.957 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1234 | -322 | 1.261 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1380 | -493 | 1.357 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 456 | -98 | 1.216 | |
HN3 | hydrogen azide | 6 | A" | 607 | 502 | -105 | 1.208 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 404 | -88 | 1.219 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 725 | -167 | 1.230 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 383 | -149 | 1.390 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.473 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 278 | -75 | 1.268 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 386 | -89 | 1.231 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 342 | -95 | 1.277 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 311 | -94 | 1.301 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 197 | -67 | 1.343 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 345 | 138 | 0.600 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 612 | -140 | 1.229 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 413 | -116 | 1.281 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 169 | -159 | 1.943 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 229 | -99 | 1.435 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 274 | -168 | 1.615 | |
N2O | Nitrous oxide | 3 | Π | 589 | 421 | -168 | 1.398 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 213 | -44 | 1.207 | |
O3 | Ozone | 1 | A1 | 1110 | 896 | -214 | 1.239 | |
O3 | Ozone | 2 | A1 | 705 | 584 | -121 | 1.207 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 564 | -226 | 1.401 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 257 | -161 | 1.626 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 633 | -190 | 1.301 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 690 | -255 | 1.370 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 294 | -154 | 1.524 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 599 | -511 | 1.852 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 432 | -207 | 1.480 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1809 | 705 | 0.610 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.635 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 514 | 234 | 0.544 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -247 | -444 | -0.794 | |
C3 | carbon trimer | 3 | Πu | 63 | 157 | 94 | 0.403 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -91 | -414 | -3.548 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 125 | -35 | 1.280 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 444 | 163 | 0.634 | |
H2S2 | Disulfane | 3 | A | 515 | 427 | -88 | 1.206 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 338 | -79 | 1.234 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 92 | -64 | 1.705 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1594 | -589 | 1.370 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2206 | 605 | 0.726 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 569 | -137 | 1.241 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 425 | -177 | 1.417 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 282 | -122 | 1.432 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 316 | -189 | 1.598 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 369 | -223 | 1.604 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 274 | -167 | 1.611 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 166 | -107 | 1.648 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 259 | -96 | 1.370 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 888 | -250 | 1.281 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 818 | -236 | 1.288 | |
HSSSH | trisulfane | 5 | A' | 240 | 163 | -77 | 1.475 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 280 | -86 | 1.307 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 441 | -90 | 1.205 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 337 | -68 | 1.202 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2106 | 886 | 0.579 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 236 | -54 | 1.230 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 469 | -108 | 1.231 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 350 | -89 | 1.253 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 1074 | -249 | 1.231 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.376 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 230 | -329 | 2.428 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 439 | -223 | 1.509 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 365 | 129 | 0.646 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 278 | -88 | 1.315 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 416 | -156 | 1.374 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 189 | 58 | 0.696 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 652 | 412 | 0.368 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 810 | -226 | 1.278 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1130 | -279 | 1.247 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 350 | -108 | 1.309 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 851 | -315 | 1.370 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 490 | -189 | 1.387 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 272 | -108 | 1.396 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 650 | -149 | 1.230 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 250 | -62 | 1.247 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 617 | -231 | 1.375 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1001 | -262 | 1.261 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.099 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 433 | -222 | 1.513 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 555 | -165 | 1.298 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 644 | -269 | 1.418 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 471 | -161 | 1.342 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 529 | -127 | 1.240 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 633 | -157 | 1.247 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 702 | -196 | 1.278 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 320 | -154 | 1.480 | |
H2OH2O | water dimer | 7 | A' | 143 | 229 | 86 | 0.625 | |
H2OH2O | water dimer | 8 | A' | 103 | 160 | 57 | 0.645 | |
H2OH2O | water dimer | 10 | A" | 523 | 766 | 243 | 0.683 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.675 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.696 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 962 | -260 | 1.271 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 371 | -323 | 1.873 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 343 | -146 | 1.425 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 225 | -257 | 2.142 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 186 | -133 | 1.718 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 113 | -111 | 1.990 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 270 | -229 | 1.851 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 123 | -289 | 3.339 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 369 | -171 | 1.465 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 407 | -82 | 1.202 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3129 | 921 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2174 | 553 | 0.746 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 346 | -144 | 1.416 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1973 | 445 | 0.774 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.541 | |
ONNO | NO dimer | 2 | A1 | 239 | 366 | 127 | 0.653 | |
ONNO | NO dimer | 3 | A1 | 135 | 270 | 135 | 0.498 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.504 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 305 | -98 | 1.319 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 297 | -80 | 1.271 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 186 | 86 | 0.536 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 439 | -113 | 1.258 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 197 | -80 | 1.405 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 275 | -131 | 1.477 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 174 | -96 | 1.554 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1235 | -252 | 1.204 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 148 | -64 | 1.433 | |
C60 | Buckminsterfullerene | 31 | Gu | 354 | 1335 | 981 | 0.265 | |
C60 | Buckminsterfullerene | 36 | Hg | 775 | 1268 | 493 | 0.611 | |
C60 | Buckminsterfullerene | 37 | Hg | 711 | 1120 | 409 | 0.635 | |
C60 | Buckminsterfullerene | 38 | Hg | 431 | 782 | 351 | 0.551 | |
C60 | Buckminsterfullerene | 39 | Hg | 267 | 495 | 228 | 0.539 | |
C60 | Buckminsterfullerene | 43 | Hu | 737 | 1361 | 624 | 0.541 | |
C60 | Buckminsterfullerene | 44 | Hu | 694 | 1235 | 541 | 0.562 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4190 | 496 | 0.882 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 868 | -334 | 1.384 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 559 | -451 | 1.808 |