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
CCSD/6-31G*
Calculated values were scaled by 0.9443.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.606 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -199 | -283 | -0.423 |
C2H2 | Acetylene | 4 | Πg | 612 | 398 | -214 | 1.537 | |
CH3CCH | propyne | 10 | E | 328 | 253 | -75 | 1.295 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -185 | -474 | -1.562 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.304 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 65 | -45 | 1.694 |
C13H10 | Fluorene | 1 | A1 | 3076 | 206 | -2870 | 14.945 | |
C13H10 | Fluorene | 2 | A1 | 3054 | 401 | -2653 | 7.618 | |
C13H10 | Fluorene | 3 | A1 | 3031 | 613 | -2419 | 4.948 | |
C13H10 | Fluorene | 4 | A1 | 3024 | 723 | -2300 | 4.182 | |
C13H10 | Fluorene | 5 | A1 | 2910 | 816 | -2094 | 3.567 | |
C13H10 | Fluorene | 6 | A1 | 1586 | 1010 | -576 | 1.570 | |
C13H10 | Fluorene | 7 | A1 | 1583 | 1075 | -508 | 1.472 | |
C13H10 | Fluorene | 8 | A1 | 1476 | 1139 | -337 | 1.296 | |
C13H10 | Fluorene | 16 | A1 | 1093 | 1579 | 486 | 0.692 | |
C13H10 | Fluorene | 17 | A1 | 1027 | 1617 | 590 | 0.635 | |
C13H10 | Fluorene | 18 | A1 | 844 | 2892 | 2048 | 0.292 | |
C13H10 | Fluorene | 19 | A1 | 740 | 3010 | 2270 | 0.246 | |
C13H10 | Fluorene | 20 | A1 | 627 | 3017 | 2390 | 0.208 | |
C13H10 | Fluorene | 21 | A1 | 411 | 3027 | 2616 | 0.136 | |
C13H10 | Fluorene | 22 | A1 | 216 | 3040 | 2824 | 0.071 | |
C13H10 | Fluorene | 23 | A2 | 1134 | 127 | -1007 | 8.934 | |
C13H10 | Fluorene | 24 | A2 | 977 | 257 | -720 | 3.797 | |
C13H10 | Fluorene | 25 | A2 | 944 | 385 | -559 | 2.450 | |
C13H10 | Fluorene | 26 | A2 | 868 | 487 | -381 | 1.782 | |
C13H10 | Fluorene | 27 | A2 | 782 | 537 | -245 | 1.458 | |
C13H10 | Fluorene | 30 | A2 | 430 | 839 | 409 | 0.513 | |
C13H10 | Fluorene | 31 | A2 | 270 | 852 | 582 | 0.317 | |
C13H10 | Fluorene | 32 | A2 | 129 | 1116 | 987 | 0.116 | |
C10H8 | naphthalene | 27 | B2g | 770 | 428 | -342 | 1.798 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 533 | -162 | 1.305 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 530 | -157 | 1.297 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.503 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2964 | 2693 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.522 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.272 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 626 | -820 | 2.310 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 746 | -698 | 1.937 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1453 | 727 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1456 | 826 | 0.433 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2969 | 2718 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2979 | 2777 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.365 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 740 | -2270 | 4.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 954 | -305 | 1.320 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3025 | 2262 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3049 | 2926 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.794 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 144 | 85 | 0.409 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 253 | -140 | 1.552 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.837 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 333 | -149 | 1.447 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 484 | -146 | 1.301 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1052 | -1963 | 2.866 | |
CH2CCH2 | allene | 8 | E | 3086 | 1441 | -1645 | 2.141 | |
C3H6O | Oxetane | 18 | B1 | 90 | -48 | -138 | -1.853 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2409 | 4.599 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 219 | -107 | 1.490 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.340 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 210 | -60 | 1.285 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -144 | -594 | -3.131 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 216 | -121 | 1.562 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 555 | -167 | 1.302 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 134 | -166 | 2.245 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.369 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 109 | -62 | 1.566 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 410 | -196 | 1.479 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 702 | 220 | 0.686 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
HCCN | cyanomethylene | 5 | Π | 129 | -485 | -613 | -0.266 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 269 | -91 | 1.338 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -154 | -556 | -2.607 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 184 | -149 | 1.807 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 806 | -985 | 2.223 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1625 | -705 | 1.434 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 336 | 129 | 0.616 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.277 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 758 | -346 | 1.456 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.470 |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.569 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -54 | -250 | -3.658 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 566 | 285 | 0.496 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2153 | 552 | 0.744 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -160 | 1.337 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 909 | 496 | 0.455 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 557 | -228 | 1.409 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.486 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 414 | -248 | 1.600 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 358 | 122 | 0.660 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 223 | -104 | 1.465 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1076 | -333 | 1.309 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 356 | -103 | 1.288 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.652 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.511 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 297 | 249 | 0.161 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.395 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2201 | 580 | 0.737 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.471 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 490 | -1037 | 3.115 | |
ONNO | NO dimer | 3 | A1 | 135 | 318 | 184 | 0.422 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.543 |
ONNO | NO dimer | 6 | B2 | 429 | 675 | 245 | 0.636 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 85 | -127 | 2.506 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 545 | 165 | 0.697 |