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
QCISD/6-311G**
Calculated values were scaled by 0.9541.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 165 | 52 | 0.683 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 327 | 127 | 0.612 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.680 | |
C6H6 | Benzene | 8 | B2g | 703 | 488 | -215 | 1.440 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 325 | 111 | 0.658 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -226 | -310 | -0.372 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 467 | -237 | 1.507 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.463 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.272 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.298 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -278 | -567 | -1.037 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.319 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 53 | -22 | 1.427 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 52 | -58 | 2.116 |
C10H8 | naphthalene | 12 | Au | 581 | 455 | -126 | 1.278 | |
C10H8 | naphthalene | 27 | B2g | 770 | 418 | -352 | 1.841 | |
C10H8 | naphthalene | 28 | B2g | 461 | -213 | -674 | -2.159 | |
C9H8 | Indene | 40 | A" | 690 | 533 | -157 | 1.295 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 495 | -193 | 1.391 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 452 | -235 | 1.521 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.529 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2978 | 2707 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.392 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.112 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 643 | -803 | 2.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 751 | -693 | 1.923 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1436 | 710 | 0.505 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1440 | 810 | 0.437 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2984 | 2733 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2991 | 2789 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 115 | -2895 | 26.079 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 748 | -2262 | 4.027 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 966 | -293 | 1.303 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.716 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.426 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 148 | 89 | 0.398 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 473 | -212 | 1.448 | |
C5H12 | Pentane | 23 | A2 | 131 | 91 | -40 | 1.444 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 62 | -331 | 6.297 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 143 | -50 | 1.347 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.650 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 166 | -88 | 1.530 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 685 | 277 | 0.595 |
C4H2 | Diacetylene | 7 | Πg | 482 | 193 | -289 | 2.492 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 293 | -78 | 1.266 | |
C3H6O | Oxetane | 18 | B1 | 90 | 50 | -40 | 1.798 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -53 | -114 | -1.142 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 171 | -53 | 1.311 |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 449 | -223 | 1.496 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.660 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 247 | -79 | 1.321 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 186 | -73 | 1.391 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -99 | -549 | -4.533 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 253 | -84 | 1.333 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 216 | -84 | 1.390 |
ZnO | zinc monoxide | 1 | Σ | 720 | 555 | -165 | 1.297 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 344 | -111 | 1.323 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 328 | -128 | 1.390 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.558 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 785 | 236 | 0.700 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 413 | -194 | 1.469 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.541 |
HCCN | cyanomethylene | 5 | Π | 129 | -389 | -518 | -0.331 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.631 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.344 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -145 | -547 | -2.779 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 152 | -181 | 2.190 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 407 | -1384 | 4.400 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 645 | -387 | 1.601 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1028 | 381 | 0.630 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 491 | -416 | 1.846 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 949 | 457 | 0.518 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.089 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.183 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 298 | -90 | 1.302 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.352 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 705 | -399 | 1.567 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.460 |
Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.025 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 62 | -134 | 3.150 | |
C3 | carbon trimer | 3 | Πu | 63 | 34 | -29 | 1.851 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 3151 | 2151 | 0.317 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 248 | -75 | 1.300 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1588 | -595 | 1.375 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2197 | 596 | 0.729 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 563 | -277 | 1.493 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.456 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.526 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.686 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 186 | -141 | 1.761 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 584 | 344 | 0.411 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1059 | -350 | 1.330 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 468 | 160 | 0.658 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.651 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.461 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.334 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2965 | 757 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2198 | 577 | 0.738 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.593 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 218 | 101 | 0.536 |
ONNO | NO dimer | 6 | B2 | 429 | 684 | 255 | 0.628 |