Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1456.680136 |
Energy at 298.15K | -1456.684107 |
HF Energy | -1455.989833 |
Nuclear repulsion energy | 339.711445 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3216 | 3064 | 0.49 | |||
2 | A | 3179 | 3028 | 1.71 | |||
3 | A | 3135 | 2986 | 6.11 | |||
4 | A | 1467 | 1398 | 5.56 | |||
5 | A | 1345 | 1281 | 7.04 | |||
6 | A | 1298 | 1237 | 15.23 | |||
7 | A | 1242 | 1183 | 19.93 | |||
8 | A | 1186 | 1129 | 5.04 | |||
9 | A | 1098 | 1046 | 3.75 | |||
10 | A | 959 | 913 | 26.44 | |||
11 | A | 827 | 788 | 15.56 | |||
12 | A | 782 | 745 | 105.25 | |||
13 | A | 698 | 665 | 23.09 | |||
14 | A | 395 | 376 | 6.05 | |||
15 | A | 343 | 327 | 0.82 | |||
16 | A | 263 | 250 | 1.26 | |||
17 | A | 183 | 174 | 3.59 | |||
18 | A | 117 | 111 | 2.98 |
A | B | C |
---|---|---|
0.11717 | 0.04879 | 0.03565 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.660 | -0.848 | 0.388 |
C2 | -0.418 | -0.079 | -0.367 |
Cl3 | 2.291 | -0.309 | -0.089 |
H4 | 0.538 | -0.701 | 1.472 |
H5 | 0.570 | -1.917 | 0.145 |
Cl6 | -1.995 | -0.846 | -0.010 |
Cl7 | -0.432 | 1.643 | 0.082 |
H8 | -0.263 | -0.134 | -1.454 |
C1 | C2 | Cl3 | H4 | H5 | Cl6 | Cl7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5237 | 1.7832 | 1.1002 | 1.1001 | 2.6841 | 2.7366 | 2.1800 | C2 | 1.5237 | 2.7329 | 2.1636 | 2.1484 | 1.7897 | 1.7798 | 1.0992 | Cl3 | 1.7832 | 2.7329 | 2.3797 | 2.3668 | 4.3203 | 3.3548 | 2.9012 | H4 | 1.1002 | 2.1636 | 2.3797 | 1.7999 | 2.9380 | 2.8925 | 3.0856 | H5 | 1.1001 | 2.1484 | 2.3668 | 1.7999 | 2.7839 | 3.6988 | 2.5351 | Cl6 | 2.6841 | 1.7897 | 4.3203 | 2.9380 | 2.7839 | 2.9407 | 2.3644 | Cl7 | 2.7366 | 1.7798 | 3.3548 | 2.8925 | 3.6988 | 2.9407 | 2.3553 | H8 | 2.1800 | 1.0992 | 2.9012 | 3.0856 | 2.5351 | 2.3644 | 2.3553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 107.936 | C1 | C2 | Cl7 | 111.633 | |
C1 | C2 | H8 | 111.401 | C2 | C1 | Cl3 | 111.223 | |
C2 | C1 | H4 | 110.040 | C2 | C1 | H5 | 108.863 | |
Cl3 | C1 | H4 | 108.920 | Cl3 | C1 | H5 | 107.985 | |
H4 | C1 | H5 | 109.778 | Cl6 | C2 | Cl7 | 110.942 | |
Cl6 | C2 | H8 | 107.445 | Cl7 | C2 | H8 | 107.424 |