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
CID/6-311G*
Calculated values were scaled by 0.9291.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.595 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.681 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 190 | 106 | 0.442 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2549 | 749 | 0.706 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 475 | -229 | 1.482 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.432 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -183 | -472 | -1.574 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 67 | -43 | 1.630 |
C10H8 | naphthalene | 27 | B2g | 770 | 570 | -200 | 1.352 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.501 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.403 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2972 | 2008 | 0.324 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.359 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.120 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 646 | -800 | 2.238 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 751 | -693 | 1.922 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1450 | 724 | 0.501 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1452 | 822 | 0.434 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2982 | 2731 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2988 | 2786 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.756 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 744 | -2266 | 4.046 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 971 | -288 | 1.297 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.718 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.469 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 151 | 92 | 0.392 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 262 | -131 | 1.501 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.516 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 121 | -119 | 1.976 |
C4H2 | Diacetylene | 7 | Πg | 482 | 269 | -213 | 1.793 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.366 | |
C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3648 | 419 | 0.885 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3522 | 922 | 0.738 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.540 | |
C3H6O | Oxetane | 18 | B1 | 90 | 61 | -29 | 1.466 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -37 | -98 | -1.656 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 342 | 118 | 0.655 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 677 | -2402 | 4.549 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.310 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 748 | -248 | 1.331 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -44 | -494 | -10.222 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 126 | 0.671 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 342 | -113 | 1.331 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.327 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.560 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 700 | 328 | 0.531 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 412 | -195 | 1.473 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 428 | 194 | 0.547 |
HCCN | cyanomethylene | 5 | Π | 129 | -396 | -525 | -0.325 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.635 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -188 | -590 | -2.137 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2963 | 1172 | 0.604 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2670 | 820 | 0.693 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 924 | 310 | 0.665 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 680 | -352 | 1.517 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1092 | 445 | 0.592 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 519 | -388 | 1.746 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1040 | 548 | 0.473 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.038 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 292 | -95 | 1.325 | |
O3 | Ozone | 3 | B2 | 1042 | 1520 | 478 | 0.686 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2546 | 670 | 0.737 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 389 | 124 | 0.682 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1547 | 545 | 0.647 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -185 | -381 | -1.062 | |
C3 | carbon trimer | 3 | Πu | 63 | 114 | 51 | 0.556 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 86 | -102 | 2.188 |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.487 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 612 | 258 | 0.578 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1514 | -669 | 1.442 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2094 | 493 | 0.765 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1936 | 716 | 0.630 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.461 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.558 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 391 | -271 | 1.692 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 139 | -188 | 2.347 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.294 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1057 | -352 | 1.333 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 474 | 166 | 0.650 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 306 | -186 | 1.607 | |
F3- | trifluoride anion | 2 | Σu | 550 | 395 | -155 | 1.393 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.409 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 16 | -31 | 2.919 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 452 | 168 | 0.628 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.362 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2275 | 654 | 0.713 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 503 | -1024 | 3.035 | |
ONNO | NO dimer | 1 | A1 | 1868 | 374 | -1494 | 4.996 | |
ONNO | NO dimer | 2 | A1 | 239 | 345 | 106 | 0.693 | |
ONNO | NO dimer | 5 | B2 | 1789 | 800 | -989 | 2.236 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 634 | 228 | 0.640 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 650 | 270 | 0.585 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 739 | -271 | 1.367 |