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/6-311G*
Calculated values were scaled by 0.9896.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.630 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.280 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.301 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 170 | -89 | 1.525 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 57 | -36 | 1.621 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 351 | 151 | 0.569 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.268 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 314 | 100 | 0.682 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -599 | -683 | -0.140 |
C2H2 | Acetylene | 4 | Πg | 612 | 475 | -137 | 1.287 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 465 | -239 | 1.514 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.554 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 699 | -197 | 1.281 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 532 | -206 | 1.388 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 195 | -93 | 1.477 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 110 | -62 | 1.557 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 133 | -33 | 1.249 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.349 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 211 | -65 | 1.308 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.250 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.258 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.506 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3004 | 2733 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.634 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.555 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 177 | 118 | 0.333 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 105 | -25 | 1.234 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.767 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 144 | -110 | 1.760 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 342 | -79 | 1.231 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 276 | -59 | 1.214 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 116 | -138 | 2.182 | |
CH2NN | diazomethane | 6 | B1 | 406 | 315 | -91 | 1.290 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.325 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 590 | -129 | 1.219 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 498 | -116 | 1.233 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 910 | -201 | 1.221 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 95 | -145 | 2.513 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.386 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 317 | 114 | 0.640 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 799 | -185 | 1.232 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 74 | -88 | 2.201 | |
C3H6O | Oxetane | 18 | B1 | 90 | 62 | -28 | 1.455 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 999 | -229 | 1.229 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -250 | -475 | -0.895 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 645 | -2433 | 4.770 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.275 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.218 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 146 | -40 | 1.274 |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.354 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -127 | -577 | -3.542 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 256 | -81 | 1.317 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 362 | -93 | 1.258 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.338 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.337 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.304 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -140 | 1.300 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 459 | 225 | 0.509 |
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 | 153 | -111 | 1.725 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.505 |
HCCN | cyanomethylene | 5 | Π | 129 | -271 | -400 | -0.476 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 395 | -95 | 1.242 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.634 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.342 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 94 | -308 | 4.261 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 226 | -107 | 1.475 | |
HClO4 | perchloric acid | 7 | A' | 548 | 449 | -99 | 1.221 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 444 | -105 | 1.236 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.270 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1103 | -688 | 1.624 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.233 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 296 | -81 | 1.274 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 431 | -101 | 1.234 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 179 | -49 | 1.274 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 288 | -65 | 1.226 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 258 | -60 | 1.230 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 220 | -56 | 1.254 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 181 | -61 | 1.336 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 277 | -73 | 1.263 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.282 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 323 | -92 | 1.284 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 13 | -59 | 5.633 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 611 | -141 | 1.230 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 227 | -101 | 1.445 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 326 | -116 | 1.357 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 511 | -175 | 1.344 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 335 | -73 | 1.216 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 437 | -179 | 1.409 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 259 | -129 | 1.497 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 496 | -146 | 1.295 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.260 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 303 | -115 | 1.378 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 853 | -251 | 1.294 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 192 | -73 | 1.382 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.445 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 423 | -131 | 1.310 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 418 | -107 | 1.255 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 289 | -98 | 1.341 | |
C3 | carbon trimer | 3 | Πu | 63 | -70 | -133 | -0.911 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 511 | -114 | 1.223 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 150 | -173 | 2.154 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.260 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1218 | 468 | 0.616 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 502 | -151 | 1.300 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 333 | -85 | 1.256 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 543 | 262 | 0.517 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 296 | -65 | 1.218 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 193 | -57 | 1.293 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 331 | -78 | 1.236 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.271 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 735 | -219 | 1.299 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -56 | 1.255 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -189 | 1.304 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 648 | -179 | 1.276 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.358 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.806 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.661 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.696 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 267 | -60 | 1.225 | |
B2H6 | Diborane | 14 | B2u | 369 | 289 | -80 | 1.276 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.343 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.261 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.366 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 451 | 143 | 0.682 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.772 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.265 | |
H2OH2O | water dimer | 6 | A' | 311 | 473 | 162 | 0.658 | |
H2OH2O | water dimer | 7 | A' | 143 | 234 | 91 | 0.611 | |
H2OH2O | water dimer | 10 | A" | 523 | 754 | 231 | 0.694 | |
H2OH2O | water dimer | 11 | A" | 108 | 201 | 93 | 0.537 | |
H2OH2O | water dimer | 12 | A" | 88 | -107 | -195 | -0.825 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 238 | -137 | 1.577 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 102 | 54 | 0.472 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 370 | -112 | 1.302 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 234 | -85 | 1.366 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 165 | -59 | 1.358 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 408 | -91 | 1.223 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 303 | -109 | 1.360 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 604 | 289 | 0.521 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 224 | -265 | 2.180 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2192 | 571 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.568 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 281 | 147 | 0.478 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.486 |
ONNO | NO dimer | 6 | B2 | 429 | 658 | 229 | 0.652 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 75 | -25 | 1.336 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 317 | -89 | 1.283 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 146 | -124 | 1.854 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 171 | -41 | 1.239 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1057 | -239 | 1.226 |