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
B3PW91/3-21G*
Calculated values were scaled by 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.358 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.311 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 94 | -32 | 1.339 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.648 | |
HCOOH | Formic acid | 3 | A' | 1770 | 3356 | 1586 | 0.527 | |
HCOOH | Formic acid | 4 | A' | 1387 | 2976 | 1589 | 0.466 | |
HCOOH | Formic acid | 5 | A' | 1229 | 1703 | 474 | 0.722 | |
HCOOH | Formic acid | 7 | A' | 625 | 1279 | 654 | 0.489 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 371 | 171 | 0.538 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 61 | -16 | 1.260 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -511 | -595 | -0.165 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 480 | -224 | 1.467 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 111 | -174 | 2.579 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 706 | -190 | 1.270 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 577 | -161 | 1.280 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 496 | 208 | 0.581 |
HNCO | Isocyanic acid | 4 | A' | 777 | 575 | -201 | 1.350 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 445 | -132 | 1.298 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.337 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.365 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 73 | -63 | 1.869 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 62 | -48 | 1.788 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.479 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2928 | 1467 | 0.499 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2997 | 2033 | 0.322 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 187 | -2773 | 15.832 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.158 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 638 | -808 | 2.266 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 692 | -752 | 2.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1001 | -283 | 1.282 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1466 | 740 | 0.495 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1471 | 841 | 0.428 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3000 | 2749 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3009 | 2807 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.702 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 757 | -2253 | 3.976 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 945 | -314 | 1.333 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3058 | 2295 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3083 | 2960 | 0.040 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 298 | -79 | 1.265 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.888 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.441 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 177 | 118 | 0.334 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 194 | 67 | 0.653 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 73 | -57 | 1.778 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.140 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 29 | -36 | 2.241 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 221 | -67 | 1.306 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 125 | -129 | 2.030 |
N2H4 | Hydrazine | 6 | A | 780 | 601 | -179 | 1.298 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 35 | -13 | 1.391 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 59 | -181 | 4.064 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 992 | -399 | 1.402 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 760 | 257 | 0.662 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 320 | 117 | 0.635 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3380 | 780 | 0.769 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.295 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.424 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 950 | -278 | 1.293 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.416 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -104 | -238 | -1.285 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 687 | -2392 | 4.484 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 300 | 163 | 0.457 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.289 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.289 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 225 | -70 | 1.312 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 135 | -51 | 1.374 |
C6H6 | Benzvalene | 10 | A1 | 996 | 777 | -219 | 1.282 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 248 | -202 | 1.816 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.554 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 687 | 215 | 0.687 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 399 | 142 | 0.643 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.275 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.659 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.330 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 601 | -157 | 1.261 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 530 | -217 | 1.411 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 499 | -151 | 1.302 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 538 | 167 | 0.690 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 136 | -34 | 1.253 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 472 | -134 | 1.284 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.576 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.311 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 143 | -121 | 1.840 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.690 |
HCCN | cyanomethylene | 4 | Π | 383 | 589 | 206 | 0.650 | |
HCCN | cyanomethylene | 5 | Π | 129 | 360 | 231 | 0.358 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 144 | -325 | 3.248 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 497 | -192 | 1.385 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 457 | -116 | 1.254 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 272 | -130 | 1.478 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 246 | -577 | 3.350 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 493 | 160 | 0.675 | |
HClO4 | perchloric acid | 12 | A" | 191 | 131 | -60 | 1.462 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 741 | -1050 | 2.418 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 689 | -261 | 1.378 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 64 | -307 | 5.791 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1422 | -451 | 1.317 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 618 | -232 | 1.376 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 943 | -267 | 1.283 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 913 | 299 | 0.673 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 525 | -507 | 1.966 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 956 | 309 | 0.677 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 387 | -520 | 2.342 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 889 | 397 | 0.554 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 343 | 136 | 0.603 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -86 | 1.333 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 134 | 62 | 0.537 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 28 | -92 | 4.225 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 351 | -91 | 1.258 | |
O3 | Ozone | 2 | A1 | 705 | 557 | -148 | 1.265 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.257 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 659 | -659 | 2.000 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.419 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 151 | 88 | 0.418 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.565 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 412 | 132 | 0.680 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 67 | -44 | 1.658 | |
C3 | carbon trimer | 3 | Πu | 63 | 149 | 86 | 0.424 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 582 | 301 | 0.483 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 536 | 182 | 0.660 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 351 | -608 | 2.733 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 527 | -221 | 1.420 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 168 | -48 | 1.283 | |
NH2- | amino anion | 1 | A1 | 3122 | 2573 | -549 | 1.213 | |
NH2- | amino anion | 3 | B2 | 3190 | 2613 | -578 | 1.221 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1580 | -603 | 1.382 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2186 | 585 | 0.732 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 480 | -475 | 1.990 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1978 | -971 | 1.491 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2252 | -687 | 1.305 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 441 | 173 | 0.608 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1244 | -337 | 1.271 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1100 | -387 | 1.352 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1090 | -353 | 1.323 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 574 | -211 | 1.368 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 238 | -321 | 2.349 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.676 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 372 | 136 | 0.634 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 287 | 155 | 0.460 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.311 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.657 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.710 | |
H2OH2O | water dimer | 6 | A' | 311 | 548 | 237 | 0.568 | |
H2OH2O | water dimer | 7 | A' | 143 | 290 | 147 | 0.494 | |
H2OH2O | water dimer | 8 | A' | 103 | 207 | 104 | 0.498 | |
H2OH2O | water dimer | 10 | A" | 523 | 876 | 353 | 0.597 | |
H2OH2O | water dimer | 11 | A" | 108 | 228 | 120 | 0.473 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 84 | -74 | 1.877 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 221 | -154 | 1.695 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 113 | 65 | 0.424 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 369 | -171 | 1.462 | |
C5H6 | Propellane | 9 | A2" | 615 | 491 | -124 | 1.252 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 635 | 320 | 0.496 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2184 | 563 | 0.742 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 318 | -172 | 1.541 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 453 | -1074 | 3.371 | |
ONNO | NO dimer | 1 | A1 | 1868 | 476 | -1392 | 3.921 | |
ONNO | NO dimer | 5 | B2 | 1789 | 688 | -1101 | 2.600 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 510 | 294 | 0.423 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 259 | -211 | 1.814 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 164 | 64 | 0.610 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 215 | -55 | 1.257 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1058 | -429 | 1.405 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1034 | -262 | 1.254 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 593 | 213 | 0.640 |