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
B1B95/3-21G*
Calculated values were scaled by 0.9549.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 173 | -67 | 1.388 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 104 | -33 | 1.320 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.361 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 391 | 132 | 0.662 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 367 | 167 | 0.545 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -531 | -615 | -0.158 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 486 | -218 | 1.450 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 110 | -175 | 2.601 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.272 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 498 | 209 | 0.580 |
HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 412 | -165 | 1.401 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.425 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 194 | -82 | 1.421 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.507 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2936 | 1475 | 0.498 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3005 | 2041 | 0.321 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 293 | -84 | 1.288 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.887 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.440 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 179 | 120 | 0.329 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 195 | 68 | 0.650 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 225 | -64 | 1.283 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 15 | -45 | 3.932 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.317 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.315 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 133 | -121 | 1.916 |
KCN | Potassium cyanide | 3 | A' | 139 | 101 | -38 | 1.373 | |
N2H4 | Hydrazine | 6 | A | 780 | 594 | -186 | 1.312 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.293 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.396 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 755 | 252 | 0.667 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 310 | 107 | 0.654 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3369 | 769 | 0.772 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 245 | -83 | 1.336 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 116 | -46 | 1.397 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 961 | -267 | 1.278 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 146 | 85 | 0.418 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 530 | 306 | 0.423 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2390 | 4.472 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.460 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.279 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.279 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.275 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 215 | -80 | 1.369 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 785 | -211 | 1.269 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 236 | -214 | 1.905 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 907 | 403 | 0.556 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 682 | 210 | 0.692 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 409 | 153 | 0.627 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.296 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.689 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.328 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 538 | -209 | 1.389 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 500 | -150 | 1.301 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 541 | 170 | 0.686 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 464 | -142 | 1.307 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.552 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 265 | -70 | 1.263 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.822 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.598 |
HCCN | cyanomethylene | 4 | Π | 383 | 591 | 208 | 0.649 | |
HCCN | cyanomethylene | 5 | Π | 129 | 380 | 251 | 0.339 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 504 | -185 | 1.367 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.261 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 277 | -125 | 1.449 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 496 | 163 | 0.671 | |
HClO4 | perchloric acid | 12 | A" | 191 | 123 | -68 | 1.552 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 708 | -1083 | 2.530 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 683 | -267 | 1.392 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 70 | -301 | 5.304 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1431 | -442 | 1.309 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 576 | -274 | 1.475 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 956 | -254 | 1.266 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 160 | -42 | 1.260 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 938 | 324 | 0.655 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 390 | -102 | 1.263 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.615 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 252 | -91 | 1.360 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 135 | 63 | 0.534 | |
O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.264 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 780 | -324 | 1.416 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 204 | -61 | 1.299 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 157 | 94 | 0.401 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 192 | 83 | 0.567 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 419 | 139 | 0.669 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.568 | |
C3 | carbon trimer | 3 | Πu | 63 | 158 | 95 | 0.401 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 584 | 303 | 0.481 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 340 | -116 | 1.340 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 563 | 209 | 0.629 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 520 | -228 | 1.438 | |
NH2- | amino anion | 1 | A1 | 3122 | 2578 | -544 | 1.211 | |
NH2- | amino anion | 3 | B2 | 3190 | 2620 | -571 | 1.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1570 | -613 | 1.390 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2173 | 572 | 0.737 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 485 | -470 | 1.970 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2184 | -765 | 1.350 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 403 | 135 | 0.665 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1248 | -333 | 1.266 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1075 | -368 | 1.343 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 580 | -205 | 1.353 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 248 | -311 | 2.255 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.693 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 371 | 135 | 0.636 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 285 | 153 | 0.463 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.321 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.293 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.679 | |
H2OH2O | water dimer | 6 | A' | 311 | 527 | 216 | 0.590 | |
H2OH2O | water dimer | 7 | A' | 143 | 277 | 134 | 0.516 | |
H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.510 | |
H2OH2O | water dimer | 10 | A" | 523 | 852 | 329 | 0.614 | |
H2OH2O | water dimer | 11 | A" | 108 | 218 | 110 | 0.496 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 223 | -152 | 1.684 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 97 | 49 | 0.495 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 370 | -170 | 1.461 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 631 | 316 | 0.499 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2204 | 583 | 0.736 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 313 | -177 | 1.564 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 451 | -341 | 1.756 | |
ONNO | NO dimer | 2 | A1 | 239 | 476 | 236 | 0.503 | |
ONNO | NO dimer | 3 | A1 | 135 | 303 | 168 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 221 | 104 | 0.529 |
ONNO | NO dimer | 5 | B2 | 1789 | 1419 | -370 | 1.260 | |
ONNO | NO dimer | 6 | B2 | 429 | 695 | 265 | 0.618 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 512 | 296 | 0.422 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 260 | -210 | 1.805 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 166 | 66 | 0.604 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1035 | -452 | 1.437 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 603 | 223 | 0.631 |