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-31G*
Calculated values were scaled by 0.9657.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.646 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.304 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 97 | -40 | 1.409 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 193 | -66 | 1.342 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 71 | -22 | 1.316 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.628 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.356 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -323 | -407 | -0.261 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -140 | -429 | -2.055 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 112 | -60 | 1.535 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 211 | -65 | 1.306 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.584 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 399 | -1043 | 3.611 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 805 | -346 | 1.430 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2994 | 2030 | 0.322 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.748 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.379 | |
C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.251 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 261 | -132 | 1.505 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 2.014 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 178 | -76 | 1.428 |
C5H8 | Spiropentane | 8 | A2 | 919 | 712 | -207 | 1.291 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 153 | -40 | 1.261 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 556 | -163 | 1.292 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 625 | 217 | 0.653 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 493 | -121 | 1.245 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 108 | -132 | 2.223 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 987 | -404 | 1.409 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 69 | -21 | 1.300 | |
C6H4 | Benzyne | 24 | B2 | 472 | 292 | -180 | 1.617 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.680 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3465 | 865 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.256 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 637 | -178 | 1.280 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 595 | -150 | 1.251 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 240 | -75 | 1.314 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.167 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 263 | -108 | 1.412 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 182 | 121 | 0.335 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 110 | -114 | 2.038 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.247 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 92 | -25 | 1.268 |
C6H6 | Benzvalene | 10 | A1 | 996 | 715 | -281 | 1.392 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -28 | -478 | -15.898 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 247 | -90 | 1.363 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 239 | -61 | 1.253 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.306 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.684 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 339 | -117 | 1.344 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 580 | -167 | 1.288 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1500 | 1129 | 0.248 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 1038 | 488 | 0.529 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 132 | -38 | 1.284 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 472 | -134 | 1.285 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.569 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 858 | -278 | 1.324 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 166 | -98 | 1.594 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 110 | -248 | 3.269 |
HCCN | cyanomethylene | 5 | Π | 129 | -301 | -430 | -0.428 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 292 | -75 | 1.255 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 140 | -190 | 2.350 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 283 | 93 | 0.672 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.299 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -85 | -487 | -4.706 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 242 | -91 | 1.377 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 324 | -81 | 1.252 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 672 | -1119 | 2.666 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 5176 | 2265 | 0.562 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.283 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 304 | -114 | 1.374 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 761 | -343 | 1.451 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 126 | 63 | 0.500 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 306 | -81 | 1.265 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 249 | 140 | 0.438 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -198 | -395 | -0.990 | |
C3 | carbon trimer | 3 | Πu | 63 | 291 | 228 | 0.218 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 474 | 151 | 0.682 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 557 | 276 | 0.505 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1550 | -633 | 1.408 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2145 | 544 | 0.746 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.272 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1262 | -319 | 1.253 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 259 | -155 | 1.598 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 102 | -99 | 1.973 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 520 | -265 | 1.509 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.640 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 388 | -274 | 1.708 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 427 | -145 | 1.339 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 337 | -110 | 1.328 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 750 | -286 | 1.381 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 432 | -168 | 1.389 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1043 | -366 | 1.350 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.745 | |
H2OH2O | water dimer | 8 | A' | 103 | 158 | 55 | 0.654 | |
H2OH2O | water dimer | 12 | A" | 88 | 140 | 52 | 0.628 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.493 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 380 | -160 | 1.423 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 327 | -162 | 1.497 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2210 | 589 | 0.734 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.497 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 473 | -320 | 1.676 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 156 | 0.606 | |
ONNO | NO dimer | 3 | A1 | 135 | 281 | 147 | 0.479 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.565 |
ONNO | NO dimer | 6 | B2 | 429 | 688 | 258 | 0.624 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | -55 | -155 | -1.814 | |
C60 | Buckminsterfullerene | 3 | Au | 1078 | 816 | -262 | 1.321 | |
C60 | Buckminsterfullerene | 6 | T1g | 565 | 436 | -129 | 1.297 | |
C60 | Buckminsterfullerene | 13 | T2g | 668 | 523 | -145 | 1.276 | |
C60 | Buckminsterfullerene | 14 | T2g | 614 | -405 | -1019 | -1.516 | |
C60 | Buckminsterfullerene | 23 | Gg | 758 | 547 | -211 | 1.386 | |
C60 | Buckminsterfullerene | 24 | Gg | 592 | 466 | -126 | 1.270 | |
C60 | Buckminsterfullerene | 25 | Gg | 485 | 369 | -116 | 1.313 | |
C60 | Buckminsterfullerene | 30 | Gu | 707 | 335 | -372 | 2.108 | |
C60 | Buckminsterfullerene | 31 | Gu | 354 | -315 | -669 | -1.126 | |
C60 | Buckminsterfullerene | 44 | Hu | 694 | 538 | -156 | 1.290 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 421 | -114 | 1.271 |