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
wB97X-D/cc-pVDZ
Calculated values were scaled by 0.9526.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.699 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 71 | -66 | 1.936 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -107 | -200 | -0.871 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.627 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.288 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -410 | -494 | -0.205 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 100 | -45 | 1.453 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.463 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.294 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.271 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 29 | -46 | 2.595 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -41 | -147 | -2.606 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -126 | -213 | -0.689 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -120 | -230 | -0.914 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.266 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 54 | 27 | 0.502 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 139 | 80 | 0.424 | |
C5H12 | Pentane | 23 | A2 | 131 | 82 | -49 | 1.589 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 130 | -63 | 1.480 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.239 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 94 | 29 | 0.689 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 155 | -99 | 1.640 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 54 | -21 | 1.392 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 192 | -51 | 1.269 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -71 | -119 | -0.674 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -58 | -298 | -4.115 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C6H4 | Benzyne | 24 | B2 | 472 | 374 | -98 | 1.261 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 340 | 137 | 0.598 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 248 | -80 | 1.325 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 641 | -174 | 1.271 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.683 | |
C3H6O | Oxetane | 18 | B1 | 90 | -76 | -165 | -1.187 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 187 | -61 | 1.329 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -51 | -174 | -2.432 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.638 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 275 | 138 | 0.498 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 71 | -31 | 1.432 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 71 | -31 | 1.432 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 91 | -240 | 3.646 |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.364 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 43 | -45 | 2.065 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 53 | -72 | 2.367 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 15 | -46 | 4.147 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -88 | -538 | -5.086 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.380 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.267 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 940 | 390 | 0.585 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 111 | -59 | 1.535 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -172 | 1.395 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.575 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 96 | -168 | 2.742 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 72 | -286 | 5.004 |
HCCN | cyanomethylene | 5 | Π | 129 | -301 | -429 | -0.429 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 120 | -33 | 1.273 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.290 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -131 | -533 | -3.079 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.264 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 657 | -1134 | 2.726 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.270 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 779 | -325 | 1.418 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 127 | 64 | 0.495 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.676 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 61 | -136 | 3.227 | |
C3 | carbon trimer | 3 | Πu | 63 | 161 | 97 | 0.395 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 593 | 312 | 0.474 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1496 | -687 | 1.459 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2070 | 469 | 0.773 | |
Br3- | tribromide anion | 2 | Σu | 214 | 155 | -59 | 1.377 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 259 | -117 | 1.452 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 218 | -196 | 1.896 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 107 | -95 | 1.890 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 207 | -120 | 1.581 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 352 | -95 | 1.271 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 582 | 342 | 0.413 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.345 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1016 | -393 | 1.387 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.682 | |
H2OH2O | water dimer | 7 | A' | 143 | 205 | 62 | 0.696 | |
H2OH2O | water dimer | 11 | A" | 108 | 173 | 65 | 0.622 | |
H2OH2O | water dimer | 12 | A" | 88 | 60 | -28 | 1.458 | |
F3- | trifluoride anion | 2 | Σu | 550 | 432 | -118 | 1.272 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.409 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 580 | 265 | 0.543 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 376 | -113 | 1.299 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2946 | 738 | 0.750 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 330 | -160 | 1.487 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -302 | 1.615 |