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
B3LYP/CEP-121G*
Calculated values were scaled by 0.9694.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.656 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.402 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 209 | -50 | 1.240 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.421 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.622 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.341 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -383 | -467 | -0.220 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -113 | -402 | -2.552 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 110 | -62 | 1.567 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.296 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 34 | -76 | 3.278 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.240 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 402 | -1040 | 3.586 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 804 | -347 | 1.431 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2981 | 2017 | 0.323 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -79 | 1.717 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.505 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.378 | |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.266 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 266 | -127 | 1.479 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.874 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 137 | -117 | 1.858 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 516 | -203 | 1.394 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 632 | 224 | 0.646 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.387 |
C4H2 | Diacetylene | 6 | Πg | 627 | 1350 | 723 | 0.464 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 690 | 208 | 0.698 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 983 | -408 | 1.415 | |
C6H4 | Benzyne | 24 | B2 | 472 | 354 | -118 | 1.334 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.681 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.293 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 780 | -204 | 1.262 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 642 | -173 | 1.268 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 602 | -143 | 1.238 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 242 | -73 | 1.303 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.507 | |
C3H6O | Oxetane | 18 | B1 | 90 | 64 | -25 | 1.392 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 172 | 111 | 0.355 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 125 | -99 | 1.789 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.321 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.362 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 179 | -91 | 1.507 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -143 | -593 | -3.145 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 207 | -93 | 1.447 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.312 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.696 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.276 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 787 | 238 | 0.698 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.338 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 450 | -157 | 1.349 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 140 | -34 | 1.242 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 418 | 184 | 0.560 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 856 | -280 | 1.327 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 153 | -111 | 1.727 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 104 | -254 | 3.455 |
HCCN | cyanomethylene | 5 | Π | 129 | -278 | -407 | -0.464 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 284 | 94 | 0.669 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.274 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -166 | -568 | -2.420 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 244 | -89 | 1.362 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 318 | -87 | 1.272 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 666 | -1125 | 2.690 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.288 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 448 | 145 | 0.677 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.268 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.349 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 764 | -340 | 1.446 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 127 | 64 | 0.497 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 302 | -85 | 1.283 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 248 | 139 | 0.439 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -97 | -294 | -2.021 | |
C3 | carbon trimer | 3 | Πu | 63 | 301 | 238 | 0.211 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 526 | 203 | 0.614 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 558 | 277 | 0.503 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1557 | -626 | 1.402 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.266 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 261 | -152 | 1.583 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 104 | -97 | 1.935 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 650 | -177 | 1.273 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 519 | -266 | 1.512 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 201 | -358 | 2.777 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.696 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 264 | -63 | 1.241 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 433 | -139 | 1.320 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 350 | -97 | 1.277 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 440 | -160 | 1.363 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1059 | -350 | 1.331 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 281 | -211 | 1.750 | |
H2OH2O | water dimer | 12 | A" | 88 | 58 | -30 | 1.526 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 238 | -138 | 1.579 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 380 | -160 | 1.420 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2969 | 761 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2183 | 562 | 0.743 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 481 | -311 | 1.647 | |
ONNO | NO dimer | 2 | A1 | 239 | 393 | 153 | 0.610 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 213 | 96 | 0.549 |
ONNO | NO dimer | 6 | B2 | 429 | 692 | 262 | 0.621 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 149 | 49 | 0.672 |