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(T)/cc-pVTZ
Calculated values were scaled by 0.9486.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 292 | 92 | 0.686 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -307 | -391 | -0.274 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2697 | 1937 | 0.282 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -126 | -415 | -2.284 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 401 | -1041 | 3.595 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 806 | -345 | 1.428 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2946 | 2675 | 0.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 184 | -2776 | 16.058 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 237 | -2723 | 12.470 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 629 | -817 | 2.300 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 720 | -724 | 2.007 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1411 | 685 | 0.515 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1418 | 788 | 0.444 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2946 | 2695 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2956 | 2754 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.213 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 725 | -2285 | 4.150 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 929 | -330 | 1.355 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3000 | 2237 | 0.254 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3024 | 2901 | 0.041 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 250 | -143 | 1.575 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 697 | -1355 | 2.942 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 556 | -474 | 1.853 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 373 | -208 | 1.556 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1024 | -1991 | 2.944 | |
CH2CCH2 | allene | 8 | E | 3086 | 1411 | -1675 | 2.188 | |
C3H6O | Oxetane | 18 | B1 | 90 | -50 | -140 | -1.793 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -24 | -85 | -2.517 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -214 | -438 | -1.046 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 260 | -412 | 2.581 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 655 | -2424 | 4.698 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 152 | -298 | 2.966 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1604 | 882 | 0.450 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.270 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 471 | -136 | 1.288 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 409 | 175 | 0.572 |
HCCN | cyanomethylene | 5 | Π | 129 | -382 | -511 | -0.337 | |
C6H6 | Trimethylenecycopropane | 3 | A1' | 1422 | 739 | -683 | 1.924 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 286 | 96 | 0.664 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 81 | -72 | 1.882 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 77 | -325 | 5.240 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 851 | -939 | 2.103 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.060 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.272 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 558 | -545 | 1.977 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 528 | -290 | 1.548 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 141 | -55 | 1.388 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 94 | -66 | 1.704 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 545 | 264 | 0.516 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1549 | -634 | 1.409 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2141 | 540 | 0.748 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 383 | -220 | 1.575 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 610 | -299 | 1.490 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 546 | -239 | 1.438 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.600 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.698 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 257 | -70 | 1.271 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 577 | -164 | 1.284 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1612 | -998 | 1.619 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 453 | -583 | 2.286 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1854 | -756 | 1.408 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1029 | -605 | 1.587 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 896 | -513 | 1.573 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.696 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.473 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2930 | 722 | 0.754 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2125 | 504 | 0.763 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 477 | -1050 | 3.198 | |
ONNO | NO dimer | 3 | A1 | 135 | 211 | 76 | 0.639 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 198 | 81 | 0.591 |