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
CISD/6-31G*
Calculated values were scaled by 0.9258.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 169 | 56 | 0.670 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 92 | -45 | 1.496 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 48 | -29 | 1.610 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 306 | 92 | 0.700 |
C2H2 | Acetylene | 4 | Πg | 612 | 469 | -143 | 1.304 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2388 | 588 | 0.754 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -103 | -391 | -2.809 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 80 | -30 | 1.371 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.504 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.398 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2980 | 2709 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.432 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.187 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.286 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 749 | -695 | 1.927 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1459 | 733 | 0.498 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1463 | 833 | 0.431 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2987 | 2736 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2997 | 2795 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.362 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 741 | -2269 | 4.060 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 960 | -299 | 1.312 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3044 | 2281 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3068 | 2945 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.740 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 146 | 87 | 0.404 | |
CH3OCHO | methyl formate | 17 | torsion | A" | 332 | 162 | -170 | 2.048 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 56 | -74 | 2.330 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.658 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 631 | 223 | 0.647 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 123 | -117 | 1.958 |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3477 | 877 | 0.748 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.313 | |
C3H6O | Oxetane | 18 | B1 | 90 | 6 | -84 | 15.694 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 95 | 34 | 0.644 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 331 | 107 | 0.677 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2390 | 4.472 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.317 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 759 | -237 | 1.313 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -137 | -587 | -3.296 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 152 | -148 | 1.974 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 115 | -56 | 1.486 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 614 | 243 | 0.605 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 394 | -212 | 1.539 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 710 | 228 | 0.679 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 410 | 176 | 0.570 |
HCCN | cyanomethylene | 5 | Π | 129 | -444 | -573 | -0.291 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -194 | -596 | -2.069 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3011 | 1221 | 0.595 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2465 | 615 | 0.751 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 918 | 304 | 0.669 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 651 | -381 | 1.584 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1067 | 420 | 0.606 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 492 | -415 | 1.844 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1015 | 523 | 0.485 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 331 | 124 | 0.625 | |
O3 | Ozone | 3 | B2 | 1042 | 1443 | 401 | 0.722 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2638 | 762 | 0.711 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3242 | 1624 | 0.499 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 379 | 114 | 0.700 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 349 | 108 | 0.692 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 125 | 62 | 0.505 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.696 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1495 | 493 | 0.670 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 80 | -31 | 1.390 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -166 | -362 | -1.186 | |
C3 | carbon trimer | 3 | Πu | 63 | 125 | 62 | 0.507 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.479 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 323 | -636 | 2.969 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1537 | -646 | 1.420 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2127 | 526 | 0.753 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 482 | -151 | 1.312 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2792 | 1572 | 0.437 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1179 | 600 | 0.491 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 603 | 227 | 0.623 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 992 | 578 | 0.417 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 456 | 254 | 0.442 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 544 | -241 | 1.444 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.521 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.621 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.676 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 189 | -138 | 1.733 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.319 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.305 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.630 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.466 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.338 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 441 | 157 | 0.644 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.393 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 466 | -196 | 1.422 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2265 | 644 | 0.716 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 494 | -1034 | 3.094 | |
ONNO | NO dimer | 1 | A1 | 1868 | 387 | -1481 | 4.823 | |
ONNO | NO dimer | 2 | A1 | 239 | 348 | 109 | 0.688 | |
ONNO | NO dimer | 5 | B2 | 1789 | 779 | -1010 | 2.296 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 647 | 241 | 0.628 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1136 | -351 | 1.309 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 105 | -107 | 2.018 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 638 | 258 | 0.596 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 756 | -254 | 1.336 |