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 0.9472.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 363 | 218 | 0.399 |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.348 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 402 | 143 | 0.644 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -40 | -133 | -2.334 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 337 | 137 | 0.593 |
CHCl3 | Chloroform | 5 | E | 774 | 1224 | 450 | 0.632 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -398 | -483 | -0.211 |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | -55 | -233 | -3.263 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 103 | -42 | 1.403 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 487 | -217 | 1.447 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.499 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 524 | 235 | 0.551 |
HNCO | Isocyanic acid | 4 | A' | 777 | 579 | -198 | 1.342 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 203 | -374 | 2.844 | |
C3H6O | Propylene oxide | 24 | torsion | A | 200 | 149 | -51 | 1.344 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -262 | -452 | -0.725 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 203 | -73 | 1.360 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 284 | 88 | 0.689 | |
CH3COCH2CH3 | 2-Butanone | 31 | torsion | A" | 201 | 122 | -79 | 1.653 |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -65 | -171 | -1.630 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -119 | -206 | -0.731 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | -28 | -164 | -4.851 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -84 | -194 | -1.310 |
CH3CH2CH2CH3 | Butane | 18 | torsion | Au | 194 | 284 | 90 | 0.684 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 95 | -93 | 1.985 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 80 | 53 | 0.336 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.346 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 196 | 69 | 0.647 |
C5H12 | Pentane | 33 | B1 | 88 | 136 | 48 | 0.647 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 227 | -62 | 1.276 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.033 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 88 | -47 | 1.534 |
C4H9N | Pyrrolidine | 36 | A" | 65 | -40 | -105 | -1.607 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 208 | -80 | 1.386 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 82 | -28 | 1.345 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 129 | -125 | 1.968 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | -33 | -232 | -6.035 |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 684 | -199 | 1.292 | |
NH2CN | cyanamide | 6 | A' | 487 | 384 | -103 | 1.269 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 100 | 52 | 0.480 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 988 | -403 | 1.408 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 740 | 237 | 0.680 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 337 | 139 | 0.587 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 383 | 180 | 0.530 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3379 | 779 | 0.769 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 119 | -43 | 1.360 | |
C3H6O | Oxetane | 18 | B1 | 90 | 129 | 39 | 0.698 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 142 | 81 | 0.430 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 522 | 298 | 0.429 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -86 | -220 | -1.564 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -86 | -209 | -1.430 |
CD4 | methane-d4 | 1 | A1 | 2109 | 2946 | 837 | 0.716 | |
CD4 | methane-d4 | 2 | E | 1092 | 1566 | 474 | 0.697 | |
CD4 | methane-d4 | 3 | T2 | 2259 | 3050 | 791 | 0.741 | |
CD3F | methylfluoride-d3 | 1 | A1 | 2110 | 2891 | 781 | 0.730 | |
CD3F | methylfluoride-d3 | 4 | E | 2258 | 2950 | 692 | 0.765 | |
CD3F | methylfluoride-d3 | 5 | E | 1072 | 1491 | 419 | 0.719 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 718 | -2361 | 4.288 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.462 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 54 | -48 | 1.892 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 54 | -48 | 1.892 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 79 | -252 | 4.209 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 156 | -103 | 1.660 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 23 | B1 | 187 | 275 | 88 | 0.680 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 226 | -69 | 1.304 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 85 | -32 | 1.372 |
C6H6 | Benzvalene | 10 | A1 | 996 | 781 | -215 | 1.276 | |
CH2D2 | methane-d2 | 2 | A1 | 2202 | 2939 | 737 | 0.749 | |
CH2D2 | methane-d2 | 6 | B1 | 2234 | 3039 | 805 | 0.735 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 417 | 147 | 0.647 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 89 | -49 | 1.558 |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 225 | 100 | 0.555 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 348 | -102 | 1.294 | |
CDCl3 | trichloromethane-d | 1 | A1 | 2266 | 2992 | 726 | 0.757 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 894 | 390 | 0.563 | |
CD3Cl | methyl chloride d3 | 1 | A1 | 2160 | 2919 | 759 | 0.740 | |
CD3Cl | methyl chloride d3 | 4 | E | 2283 | 3008 | 725 | 0.759 | |
CD3Cl | methyl chloride d3 | 5 | E | 1060 | 1466 | 406 | 0.723 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 466 | 209 | 0.551 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 113 | -44 | 1.387 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 219 | 88 | 0.599 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 538 | -209 | 1.388 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 499 | -151 | 1.303 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 399 | -129 | 1.324 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 642 | 271 | 0.579 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 939 | 389 | 0.585 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 35 | -135 | 4.853 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 379 | -227 | 1.598 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 215 | -120 | 1.560 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 82 | -182 | 3.230 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | -23 | -381 | -15.751 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 347 | 104 | 0.700 | |
HCCN | cyanomethylene | 4 | Π | 383 | 572 | 189 | 0.670 | |
HCCN | cyanomethylene | 5 | Π | 129 | 298 | 169 | 0.433 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 525 | -164 | 1.312 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 286 | 96 | 0.665 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 233 | 80 | 0.658 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 103 | -299 | 3.918 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 526 | 193 | 0.633 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 507 | 189 | 0.627 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 644 | -1147 | 2.781 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 668 | -282 | 1.422 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 132 | -239 | 2.809 |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 537 | -313 | 1.581 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 904 | 274 | 0.697 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1018 | 404 | 0.603 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 342 | 135 | 0.606 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 259 | -83 | 1.321 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 135 | 63 | 0.534 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3354 | 443 | 0.868 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 564 | -540 | 1.958 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 375 | 134 | 0.643 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 159 | 96 | 0.396 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 203 | 94 | 0.536 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 419 | 139 | 0.668 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 116 | -80 | 1.689 | |
C3 | carbon trimer | 3 | Πu | 63 | 176 | 113 | 0.360 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 612 | 331 | 0.459 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 606 | 252 | 0.584 | |
ND3 | Ammonia-d3 | 1 | A1 | 2420 | 3281 | 861 | 0.738 | |
ND3 | Ammonia-d3 | 3 | E | 2564 | 3437 | 873 | 0.746 | |
ND3 | Ammonia-d3 | 4 | E | 1191 | 1643 | 452 | 0.725 | |
DO | Hydroxyl-d | 1 | Σ | 2632 | 3205 | 573 | 0.821 | |
BH+ | boron monohydride cation | 1 | Σ | 2153 | 2610 | 457 | 0.825 | |
DOCl | Hypochlorous acid-d | 1 | A' | 2666 | 3292 | 626 | 0.810 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1487 | -696 | 1.468 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2057 | 456 | 0.778 | |
HSSSH | trisulfane | 5 | A' | 240 | 82 | -158 | 2.935 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 571 | -383 | 1.671 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | -141 | -773 | -4.495 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2006 | -943 | 1.470 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2277 | -662 | 1.291 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 464 | 196 | 0.578 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1056 | -431 | 1.409 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 896 | 317 | 0.646 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1026 | -417 | 1.406 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 599 | 186 | 0.690 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 356 | 155 | 0.565 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.376 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 243 | -316 | 2.299 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 389 | -273 | 1.704 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 375 | 139 | 0.630 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 341 | -106 | 1.312 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 287 | 155 | 0.459 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.274 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1068 | -341 | 1.319 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.659 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 251 | 93 | 0.629 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.490 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 3501 | 979 | 0.720 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 100 | 53 | 0.477 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 367 | -173 | 1.471 | |
C5H6 | Propellane | 9 | A2" | 615 | 466 | -149 | 1.319 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 598 | 283 | 0.526 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2949 | 741 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2225 | 604 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.534 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 441 | -352 | 1.798 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 526 | 310 | 0.411 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 276 | -194 | 1.702 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 164 | 64 | 0.610 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 627 | 221 | 0.647 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1020 | -467 | 1.457 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 620 | 240 | 0.613 |