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
PBEPBE/Def2TZVPP
Calculated values were scaled by 0.9879.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.622 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.294 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 108 | -29 | 1.274 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 103 | -23 | 1.227 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 162 | -97 | 1.597 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 60 | -33 | 1.554 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.694 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.288 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -643 | -727 | -0.131 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.487 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 110 | -175 | 2.581 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 690 | -206 | 1.299 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 547 | -191 | 1.348 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 217 | -71 | 1.329 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.468 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.299 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.284 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -35 | -122 | -2.517 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -27 | -137 | -4.020 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.226 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.248 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -20 | 1.228 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.235 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.673 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 47 | 20 | 0.576 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 181 | 122 | 0.327 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 107 | -23 | 1.218 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.664 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 136 | -118 | 1.865 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 344 | -77 | 1.223 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 116 | -138 | 2.180 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 494 | -120 | 1.244 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 896 | -215 | 1.239 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.377 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.399 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.668 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.287 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 792 | -192 | 1.242 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 655 | -160 | 1.244 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.560 | |
C3H6O | Oxetane | 12 | A2 | 986 | 805 | -181 | 1.225 | |
C3H6O | Oxetane | 18 | B1 | 90 | -9 | -99 | -10.298 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 992 | -236 | 1.238 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -178 | -402 | -1.261 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 201 | -47 | 1.232 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 649 | -2430 | 4.743 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.222 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 101 | -230 | 3.277 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.283 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.230 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 139 | -47 | 1.337 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 201 | -69 | 1.341 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 806 | -183 | 1.227 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 220 | -230 | 2.048 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -137 | -437 | -2.196 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.309 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 569 | -178 | 1.314 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -284 | -655 | -1.310 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.370 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 406 | 172 | 0.576 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.310 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 154 | -110 | 1.710 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.508 |
HCCN | cyanomethylene | 5 | Π | 129 | -231 | -360 | -0.557 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 278 | -82 | 1.294 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 243 | -159 | 1.652 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.275 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1125 | -666 | 1.591 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 19 | -53 | 3.875 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 846 | -257 | 1.304 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 190 | -75 | 1.395 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 130 | 67 | 0.485 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 318 | -70 | 1.219 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 88 | -23 | 1.263 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1333 | -494 | 1.371 | |
C3 | carbon trimer | 3 | Πu | 63 | 45 | -19 | 1.418 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 232 | -91 | 1.390 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 576 | 295 | 0.488 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 146 | -70 | 1.484 | |
HSSSH | trisulfane | 5 | A' | 240 | 196 | -44 | 1.223 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 155 | -35 | 1.228 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 220 | -54 | 1.244 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 624 | -185 | 1.297 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 292 | 91 | 0.689 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 934 | -211 | 1.226 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.288 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.359 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.824 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.635 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 343 | 107 | 0.688 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 367 | -80 | 1.217 | |
B2H6 | Diborane | 14 | B2u | 369 | 303 | -65 | 1.216 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 601 | 361 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1017 | -392 | 1.386 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 677 | 220 | 0.675 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.646 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.718 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.660 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.476 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 99 | 51 | 0.484 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 569 | 254 | 0.554 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 287 | -202 | 1.705 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2956 | 748 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2179 | 558 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.600 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 496 | 280 | 0.435 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 232 | -238 | 2.025 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.264 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 286 | -120 | 1.422 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 153 | -117 | 1.762 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 299 | -121 | 1.404 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1057 | -239 | 1.226 |