Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -2833.684384 |
Energy at 298.15K | -2833.685341 |
HF Energy | -2832.551739 |
Nuclear repulsion energy | 1018.224369 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 1040 | 982 | 0.00 | |||
2 | A1g | 452 | 427 | 0.00 | |||
3 | A1g | 233 | 220 | 0.00 | |||
4 | A1u | 92 | 87 | 0.00 | |||
5 | A2u | 718 | 678 | 51.73 | |||
6 | A2u | 396 | 374 | 1.29 | |||
7 | Eg | 928 | 877 | 0.00 | |||
7 | Eg | 928 | 877 | 0.00 | |||
8 | Eg | 358 | 338 | 0.00 | |||
8 | Eg | 358 | 338 | 0.00 | |||
9 | Eg | 236 | 223 | 0.00 | |||
9 | Eg | 236 | 223 | 0.00 | |||
10 | Eu | 836 | 789 | 175.15 | |||
10 | Eu | 836 | 789 | 175.15 | |||
11 | Eu | 294 | 278 | 0.11 | |||
11 | Eu | 294 | 278 | 0.11 | |||
12 | Eu | 174 | 164 | 0.23 | |||
12 | Eu | 174 | 164 | 0.23 |
A | B | C |
---|---|---|
0.02882 | 0.02364 | 0.02364 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.790 |
C2 | 0.000 | 0.000 | -0.790 |
Cl3 | 0.000 | 1.670 | 1.391 |
Cl4 | -1.446 | -0.835 | 1.391 |
Cl5 | 1.446 | -0.835 | 1.391 |
Cl6 | 0.000 | -1.670 | -1.391 |
Cl7 | -1.446 | 0.835 | -1.391 |
Cl8 | 1.446 | 0.835 | -1.391 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5801 | 1.7744 | 1.7744 | 1.7744 | 2.7464 | 2.7464 | 2.7464 | C2 | 1.5801 | 2.7464 | 2.7464 | 2.7464 | 1.7744 | 1.7744 | 1.7744 | Cl3 | 1.7744 | 2.7464 | 2.8920 | 2.8920 | 4.3458 | 3.2438 | 3.2438 | Cl4 | 1.7744 | 2.7464 | 2.8920 | 2.8920 | 3.2438 | 3.2438 | 4.3458 | Cl5 | 1.7744 | 2.7464 | 2.8920 | 2.8920 | 3.2438 | 4.3458 | 3.2438 | Cl6 | 2.7464 | 1.7744 | 4.3458 | 3.2438 | 3.2438 | 2.8920 | 2.8920 | Cl7 | 2.7464 | 1.7744 | 3.2438 | 3.2438 | 4.3458 | 2.8920 | 2.8920 | Cl8 | 2.7464 | 1.7744 | 3.2438 | 4.3458 | 3.2438 | 2.8920 | 2.8920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.781 | C1 | C2 | Cl7 | 109.781 | |
C1 | C2 | Cl8 | 109.781 | C2 | C1 | Cl3 | 109.781 | |
C2 | C1 | Cl4 | 109.781 | C2 | C1 | Cl5 | 109.781 | |
Cl3 | C1 | Cl4 | 109.160 | Cl3 | C1 | Cl5 | 109.160 | |
Cl4 | C1 | Cl5 | 109.160 | Cl6 | C2 | Cl7 | 109.160 | |
Cl6 | C2 | Cl8 | 109.160 | Cl7 | C2 | Cl8 | 109.160 |