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 | -2834.592065 |
Energy at 298.15K | |
HF Energy | -2832.810929 |
Nuclear repulsion energy | 1029.942540 |
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 | 1031 | 981 | 0.00 | 3.03 | 0.34 | 0.50 |
2 | A1g | 451 | 429 | 0.00 | 25.27 | 0.02 | 0.03 |
3 | A1g | 229 | 218 | 0.00 | 1.01 | 0.32 | 0.48 |
4 | A1u | 89 | 85 | 0.00 | 0.00 | 0.00 | 0.00 |
5 | A2u | 707 | 672 | 38.36 | 0.00 | 0.00 | 0.00 |
6 | A2u | 389 | 370 | 0.55 | 0.00 | 0.00 | 0.00 |
7 | Eg | 893 | 849 | 0.00 | 11.62 | 0.75 | 0.86 |
7 | Eg | 893 | 849 | 0.00 | 11.62 | 0.75 | 0.86 |
8 | Eg | 354 | 337 | 0.00 | 4.48 | 0.75 | 0.86 |
8 | Eg | 354 | 337 | 0.00 | 4.48 | 0.75 | 0.86 |
9 | Eg | 231 | 220 | 0.00 | 2.10 | 0.75 | 0.86 |
9 | Eg | 231 | 220 | 0.00 | 2.10 | 0.75 | 0.86 |
10 | Eu | 827 | 786 | 168.98 | 0.00 | 0.00 | 0.00 |
10 | Eu | 827 | 786 | 168.98 | 0.00 | 0.65 | 0.00 |
11 | Eu | 283 | 270 | 0.00 | 0.00 | 0.00 | 0.00 |
11 | Eu | 283 | 270 | 0.00 | 0.00 | 0.00 | 0.00 |
12 | Eu | 171 | 163 | 0.06 | 0.00 | 0.00 | 0.00 |
12 | Eu | 171 | 163 | 0.06 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.02927 | 0.02431 | 0.02431 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.778 |
C2 | 0.000 | 0.000 | -0.778 |
Cl3 | 0.000 | 1.657 | 1.365 |
Cl4 | -1.435 | -0.828 | 1.365 |
Cl5 | 1.435 | -0.828 | 1.365 |
Cl6 | 0.000 | -1.657 | -1.365 |
Cl7 | -1.435 | 0.828 | -1.365 |
Cl8 | 1.435 | 0.828 | -1.365 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5559 | 1.7578 | 1.7578 | 1.7578 | 2.7089 | 2.7089 | 2.7089 | C2 | 1.5559 | 2.7089 | 2.7089 | 2.7089 | 1.7578 | 1.7578 | 1.7578 | Cl3 | 1.7578 | 2.7089 | 2.8697 | 2.8697 | 4.2937 | 3.1938 | 3.1938 | Cl4 | 1.7578 | 2.7089 | 2.8697 | 2.8697 | 3.1938 | 3.1938 | 4.2937 | Cl5 | 1.7578 | 2.7089 | 2.8697 | 2.8697 | 3.1938 | 4.2937 | 3.1938 | Cl6 | 2.7089 | 1.7578 | 4.2937 | 3.1938 | 3.1938 | 2.8697 | 2.8697 | Cl7 | 2.7089 | 1.7578 | 3.1938 | 3.1938 | 4.2937 | 2.8697 | 2.8697 | Cl8 | 2.7089 | 1.7578 | 3.1938 | 4.2937 | 3.1938 | 2.8697 | 2.8697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 109.517 | C1 | C2 | Cl7 | 109.517 | |
C1 | C2 | Cl8 | 109.517 | C2 | C1 | Cl3 | 109.517 | |
C2 | C1 | Cl4 | 109.517 | C2 | C1 | Cl5 | 109.517 | |
Cl3 | C1 | Cl4 | 109.426 | Cl3 | C1 | Cl5 | 109.426 | |
Cl4 | C1 | Cl5 | 109.426 | Cl6 | C2 | Cl7 | 109.426 | |
Cl6 | C2 | Cl8 | 109.426 | Cl7 | C2 | Cl8 | 109.426 |