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 | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -2835.951581 |
Energy at 298.15K | |
HF Energy | -2835.783499 |
Nuclear repulsion energy | 982.356828 |
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 | 1018 | 1018 | 0.00 | 20.85 | 0.03 | 0.05 |
2 | A1g | 393 | 393 | 0.00 | 35.37 | 0.04 | 0.08 |
3 | A1g | 215 | 215 | 0.00 | 3.38 | 0.64 | 0.78 |
4 | A1u | 81 | 81 | 0.00 | 0.00 | 0.00 | 0.00 |
5 | A2u | 638 | 638 | 60.50 | 0.00 | 0.00 | 0.00 |
6 | A2u | 351 | 351 | 0.96 | 0.00 | 0.00 | 0.00 |
7 | Eg | 796 | 796 | 0.00 | 23.95 | 0.75 | 0.86 |
7 | Eg | 796 | 796 | 0.00 | 23.94 | 0.75 | 0.86 |
8 | Eg | 323 | 323 | 0.00 | 15.10 | 0.75 | 0.86 |
8 | Eg | 323 | 323 | 0.00 | 15.10 | 0.75 | 0.86 |
9 | Eg | 213 | 213 | 0.00 | 7.60 | 0.75 | 0.86 |
9 | Eg | 213 | 213 | 0.00 | 7.60 | 0.75 | 0.86 |
10 | Eu | 712 | 712 | 198.02 | 0.00 | 0.00 | 0.00 |
10 | Eu | 712 | 712 | 198.03 | 0.00 | 0.00 | 0.00 |
11 | Eu | 265 | 265 | 0.37 | 0.00 | 0.00 | 0.00 |
11 | Eu | 265 | 265 | 0.37 | 0.00 | 0.00 | 0.00 |
12 | Eu | 158 | 158 | 0.60 | 0.00 | 0.00 | 0.00 |
12 | Eu | 158 | 158 | 0.60 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.02657 | 0.02214 | 0.02214 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.776 |
C2 | 0.000 | 0.000 | -0.776 |
Cl3 | 0.000 | 1.739 | 1.431 |
Cl4 | -1.506 | -0.869 | 1.431 |
Cl5 | 1.506 | -0.869 | 1.431 |
Cl6 | 0.000 | -1.739 | -1.431 |
Cl7 | -1.506 | 0.869 | -1.431 |
Cl8 | 1.506 | 0.869 | -1.431 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5524 | 1.8581 | 1.8581 | 1.8581 | 2.8099 | 2.8099 | 2.8099 | C2 | 1.5524 | 2.8099 | 2.8099 | 2.8099 | 1.8581 | 1.8581 | 1.8581 | Cl3 | 1.8581 | 2.8099 | 3.0119 | 3.0119 | 4.5040 | 3.3487 | 3.3487 | Cl4 | 1.8581 | 2.8099 | 3.0119 | 3.0119 | 3.3487 | 3.3487 | 4.5040 | Cl5 | 1.8581 | 2.8099 | 3.0119 | 3.0119 | 3.3487 | 4.5040 | 3.3487 | Cl6 | 2.8099 | 1.8581 | 4.5040 | 3.3487 | 3.3487 | 3.0119 | 3.0119 | Cl7 | 2.8099 | 1.8581 | 3.3487 | 3.3487 | 4.5040 | 3.0119 | 3.0119 | Cl8 | 2.8099 | 1.8581 | 3.3487 | 4.5040 | 3.3487 | 3.0119 | 3.0119 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 110.632 | C1 | C2 | Cl7 | 110.632 | |
C1 | C2 | Cl8 | 110.632 | C2 | C1 | Cl3 | 110.632 | |
C2 | C1 | Cl4 | 110.632 | C2 | C1 | Cl5 | 110.632 | |
Cl3 | C1 | Cl4 | 108.286 | Cl3 | C1 | Cl5 | 108.286 | |
Cl4 | C1 | Cl5 | 108.286 | Cl6 | C2 | Cl7 | 108.286 | |
Cl6 | C2 | Cl8 | 108.286 | Cl7 | C2 | Cl8 | 108.286 |