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
PBEPBE/aug-cc-pVTZ
Calculated values were scaled by 0.9935.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 181 | -78 | 1.430 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 57 | -36 | 1.634 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 197 | -65 | 1.329 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 236 | -52 | 1.222 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.485 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 125 | -41 | 1.328 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.222 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.251 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.246 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.520 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 218 | -59 | 1.271 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.683 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.663 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.404 | |
C3H6O | Oxetane | 12 | A2 | 986 | 804 | -182 | 1.227 | |
C3H6O | Oxetane | 18 | B1 | 90 | -49 | -138 | -1.851 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 993 | -235 | 1.236 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -185 | -409 | -1.214 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.229 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.732 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.230 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 147 | -39 | 1.265 |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 219 | -51 | 1.232 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 293 | -157 | 1.534 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.320 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 572 | -175 | 1.305 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -293 | -664 | -1.269 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 398 | 164 | 0.588 |
HCCN | cyanomethylene | 5 | Π | 129 | -244 | -373 | -0.528 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 278 | -82 | 1.297 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 216 | -186 | 1.865 | |
HClO4 | perchloric acid | 12 | A" | 191 | 150 | -41 | 1.270 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1129 | -661 | 1.586 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 264 | -64 | 1.242 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.254 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 846 | -258 | 1.305 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 190 | -75 | 1.393 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 458 | -96 | 1.209 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 309 | -79 | 1.255 | |
C3 | carbon trimer | 3 | Πu | 63 | -64 | -127 | -0.991 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 207 | -116 | 1.562 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.491 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.240 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 157 | -33 | 1.210 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 617 | -192 | 1.311 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 937 | -208 | 1.222 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.285 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 581 | -204 | 1.352 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.842 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.640 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 101 | -31 | 1.307 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.262 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1021 | -388 | 1.380 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.729 | |
H2OH2O | water dimer | 8 | A' | 103 | 159 | 56 | 0.647 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.698 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 246 | -130 | 1.529 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 101 | 53 | 0.475 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 262 | -57 | 1.218 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 337 | -75 | 1.223 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 323 | -166 | 1.516 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2969 | 761 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.468 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 500 | -293 | 1.586 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 149 | 0.616 | |
ONNO | NO dimer | 3 | A1 | 135 | 267 | 133 | 0.503 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 227 | 110 | 0.515 |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.642 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 70 | -30 | 1.426 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 290 | -116 | 1.401 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 154 | -116 | 1.757 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 164 | -48 | 1.292 |