Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 0.9567.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 173 | -67 | 1.386 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 104 | -33 | 1.318 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.359 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 392 | 133 | 0.661 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 367 | 167 | 0.544 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 555 | -148 | 1.268 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 384 | -112 | 1.293 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 228 | -66 | 1.287 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 188 | -138 | 1.736 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.494 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 159 | -103 | 1.647 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 302 | -163 | 1.538 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -532 | -616 | -0.158 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 487 | -217 | 1.447 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 110 | -175 | 2.596 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 706 | -190 | 1.270 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 499 | 210 | 0.579 |
HNCO | Isocyanic acid | 4 | A' | 777 | 573 | -203 | 1.354 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 413 | -164 | 1.398 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.423 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 216 | 65 | 0.700 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 195 | -81 | 1.418 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.500 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2941 | 1480 | 0.497 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3011 | 2047 | 0.320 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 294 | -84 | 1.285 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.883 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 196 | 69 | 0.649 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 226 | -63 | 1.280 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 15 | -45 | 3.925 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.313 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.313 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 133 | -121 | 1.912 |
KCN | Potassium cyanide | 3 | A' | 139 | 101 | -38 | 1.371 | |
N2H4 | Hydrazine | 6 | A | 780 | 596 | -184 | 1.310 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.288 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.394 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 756 | 253 | 0.665 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 311 | 108 | 0.653 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3375 | 775 | 0.770 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 246 | -82 | 1.334 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 116 | -46 | 1.394 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 963 | -265 | 1.275 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 146 | 85 | 0.417 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 531 | 307 | 0.422 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 690 | -2389 | 4.464 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 299 | 162 | 0.459 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.276 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.276 |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 216 | -79 | 1.367 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 786 | -210 | 1.267 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 237 | -213 | 1.901 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.554 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 683 | 211 | 0.691 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 410 | 153 | 0.626 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 539 | -208 | 1.386 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 501 | -149 | 1.299 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 542 | 171 | 0.685 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 465 | -141 | 1.304 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 418 | -198 | 1.473 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 347 | -178 | 1.515 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 226 | -121 | 1.533 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.551 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.818 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.596 |
HCCN | cyanomethylene | 4 | Π | 383 | 592 | 209 | 0.647 | |
HCCN | cyanomethylene | 5 | Π | 129 | 381 | 252 | 0.339 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.258 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 278 | -124 | 1.446 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 709 | -1082 | 2.525 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 684 | -266 | 1.389 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 70 | -301 | 5.294 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1434 | -439 | 1.306 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 577 | -273 | 1.472 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 958 | -252 | 1.264 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 161 | -41 | 1.258 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 940 | 326 | 0.653 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 390 | -102 | 1.260 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 414 | -118 | 1.284 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 121 | -107 | 1.891 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.614 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 252 | -90 | 1.358 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 135 | 63 | 0.533 | |
O3 | Ozone | 2 | A1 | 705 | 559 | -146 | 1.262 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 781 | -323 | 1.413 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 204 | -61 | 1.297 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 157 | 94 | 0.400 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.566 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.565 | |
C3 | carbon trimer | 3 | Πu | 63 | 158 | 95 | 0.401 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 454 | 173 | 0.618 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 341 | -115 | 1.337 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 564 | 210 | 0.628 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 521 | -227 | 1.436 | |
NH2- | amino anion | 1 | A1 | 3122 | 2583 | -539 | 1.209 | |
NH2- | amino anion | 3 | B2 | 3190 | 2624 | -566 | 1.216 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.735 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 485 | -469 | 1.966 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2188 | -761 | 1.348 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 404 | 136 | 0.664 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1251 | -330 | 1.264 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 581 | -204 | 1.351 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 248 | -311 | 2.251 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 392 | -270 | 1.690 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 372 | 136 | 0.635 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 285 | 154 | 0.462 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 465 | -135 | 1.291 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1063 | -346 | 1.325 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.676 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 553 | -167 | 1.302 | |
H2OH2O | water dimer | 6 | A' | 311 | 528 | 217 | 0.589 | |
H2OH2O | water dimer | 7 | A' | 143 | 278 | 135 | 0.515 | |
H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.509 | |
H2OH2O | water dimer | 10 | A" | 523 | 854 | 331 | 0.612 | |
H2OH2O | water dimer | 11 | A" | 108 | 218 | 110 | 0.495 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 370 | -170 | 1.458 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2208 | 587 | 0.734 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 314 | -176 | 1.561 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 452 | -340 | 1.753 | |
ONNO | NO dimer | 2 | A1 | 239 | 477 | 237 | 0.502 | |
ONNO | NO dimer | 3 | A1 | 135 | 303 | 169 | 0.444 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.528 |
ONNO | NO dimer | 5 | B2 | 1789 | 1422 | -367 | 1.258 | |
ONNO | NO dimer | 6 | B2 | 429 | 696 | 267 | 0.617 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 166 | 66 | 0.603 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1037 | -450 | 1.434 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 604 | 224 | 0.629 |