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
B97D3/cc-pVTZ
Calculated values were scaled by 0.986.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.627 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.287 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 95 | -42 | 1.444 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.260 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 137 | -121 | 1.884 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 54 | -39 | 1.711 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.324 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -600 | -684 | -0.140 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 169 | -119 | 1.704 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.446 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 121 | -45 | 1.368 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 220 | -56 | 1.255 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.297 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -61 | -148 | -1.437 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -36 | -146 | -3.061 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.258 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.277 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -21 | 1.240 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 105 | -28 | 1.263 |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 216 | -61 | 1.284 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.744 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.603 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.346 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 106 | -24 | 1.230 |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.264 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.219 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 307 | -86 | 1.280 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 157 | -36 | 1.231 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.928 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.225 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 129 | -125 | 1.967 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 151 | -103 | 1.683 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 494 | -120 | 1.244 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 35 | -13 | 1.380 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 115 | -125 | 2.080 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.649 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.268 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 796 | -188 | 1.237 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 654 | -161 | 1.247 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 55 | -107 | 2.945 | |
C3H6O | Oxetane | 18 | B1 | 90 | 35 | -55 | 2.550 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 977 | -251 | 1.257 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -230 | -454 | -0.975 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.257 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2429 | 4.739 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.345 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.345 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.220 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 95 | -236 | 3.488 |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 500 | -128 | 1.255 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.338 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 187 | -83 | 1.440 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 93 | -22 | 1.242 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 71 | -17 | 1.243 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 82 | -368 | 5.494 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -147 | -447 | -2.044 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 555 | -192 | 1.346 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1016 | 644 | 0.366 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 120 | -50 | 1.422 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.563 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 871 | -265 | 1.304 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.816 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 94 | -264 | 3.790 |
HCCN | cyanomethylene | 5 | Π | 129 | -254 | -383 | -0.508 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.322 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 144 | -258 | 2.783 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.302 | |
HClO4 | perchloric acid | 12 | A" | 191 | 153 | -38 | 1.252 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1093 | -698 | 1.639 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 16 | -56 | 4.388 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 262 | -66 | 1.251 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 552 | -134 | 1.243 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 316 | -72 | 1.228 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 373 | -88 | 1.237 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 500 | -142 | 1.283 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.257 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 328 | -90 | 1.273 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 807 | -297 | 1.368 | |
S8 | Octasulfur | 3 | B1 | 411 | 304 | -107 | 1.353 | |
S8 | Octasulfur | 10 | E3 | 437 | 350 | -87 | 1.250 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.409 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 127 | 64 | 0.495 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 316 | -71 | 1.225 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 157 | -39 | 1.248 | |
C3 | carbon trimer | 3 | Πu | 63 | 49 | -14 | 1.289 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1081 | 331 | 0.694 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 527 | -126 | 1.240 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 560 | 279 | 0.501 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.236 | |
Br3- | tribromide anion | 2 | Σu | 214 | 174 | -40 | 1.229 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -55 | 1.251 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 615 | -194 | 1.315 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 259 | -68 | 1.265 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.264 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 17 | -440 | 26.469 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 456 | 148 | 0.675 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.738 | |
F3- | trifluoride anion | 1 | Σg | 461 | 376 | -85 | 1.226 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.511 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 97 | 49 | 0.496 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 462 | -102 | 1.221 | |
HNB | hydrogen nitrogen boron | 2 | Σ | 1830 | 1222 | -607 | 1.497 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 679 | 247 | 0.637 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 336 | -109 | 1.323 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 569 | 254 | 0.553 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 329 | -160 | 1.487 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2186 | 565 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.458 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.586 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 73 | -27 | 1.361 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 337 | -81 | 1.239 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 157 | -55 | 1.353 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 280 | -140 | 1.502 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 413 | -101 | 1.245 |