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/6-31+G**
Calculated values were scaled by 0.9523.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.700 | |
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 | 304 | 104 | 0.658 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -410 | -494 | -0.205 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 67 | -78 | 2.172 | |
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 | 2.596 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | -41 | -147 | -2.607 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -126 | -213 | -0.689 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -120 | -230 | -0.914 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 993 | 529 | 0.467 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.268 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 70 | -21 | 1.309 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 54 | 27 | 0.503 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 139 | 80 | 0.424 | |
C5H12 | Pentane | 23 | A2 | 131 | 82 | -49 | 1.590 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 130 | -63 | 1.480 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 24 | -36 | 2.481 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 94 | 29 | 0.689 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 155 | -99 | 1.640 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 190 | -53 | 1.280 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -71 | -119 | -0.674 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -58 | -298 | -4.116 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
C6H4 | Benzyne | 24 | B2 | 472 | 374 | -98 | 1.262 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 340 | 137 | 0.598 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3465 | 865 | 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 | 2.684 | |
C3H6O | Oxetane | 18 | B1 | 90 | -76 | -165 | -1.187 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 154 | 93 | 0.395 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 339 | 115 | 0.662 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 187 | -61 | 1.329 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | -51 | -174 | -2.433 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.535 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 275 | 138 | 0.498 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 71 | -31 | 1.433 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 71 | -31 | 1.433 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 91 | -240 | 3.647 |
HCCBr | bromoacetylene | 5 | Π | 295 | 445 | 150 | 0.663 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 43 | -45 | 2.066 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 53 | -72 | 2.368 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 15 | -46 | 4.148 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 276 | -174 | 1.629 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.287 | |
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 | 1.536 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.576 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 96 | -168 | 2.743 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 72 | -286 | 5.006 |
HCCN | cyanomethylene | 5 | Π | 129 | -300 | -429 | -0.429 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 120 | -33 | 1.273 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.290 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 182 | -220 | 2.207 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.265 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 657 | -1134 | 2.727 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 297 | 90 | 0.697 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 766 | -338 | 1.442 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 127 | 64 | 0.495 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 186 | 77 | 0.586 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.666 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 52 | -144 | 3.773 | |
C3 | carbon trimer | 3 | Πu | 63 | 160 | 97 | 0.395 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1529 | -654 | 1.428 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2116 | 515 | 0.757 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 732 | -222 | 1.304 | |
Br3- | tribromide anion | 2 | Σu | 214 | 158 | -56 | 1.353 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 259 | -117 | 1.452 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 218 | -196 | 1.897 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 107 | -95 | 1.891 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 207 | -120 | 1.582 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.629 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.654 | |
H2OH2O | water dimer | 8 | A' | 103 | 158 | 55 | 0.650 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.658 | |
H2OH2O | water dimer | 12 | A" | 88 | 137 | 49 | 0.641 | |
F3- | trifluoride anion | 2 | Σu | 550 | 432 | -118 | 1.273 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.409 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 580 | 265 | 0.543 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 127 | -362 | 3.860 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2244 | 623 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.447 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -299 | 1.605 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 167 | 67 | 0.598 |