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 | -79.632195 |
Energy at 298.15K | -79.638128 |
HF Energy | -79.260347 |
Nuclear repulsion energy | 42.379266 |
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 | 3081 | 2937 | 0.00 | |||
2 | A1g | 1430 | 1364 | 0.00 | |||
3 | A1g | 1028 | 980 | 0.00 | |||
4 | A1u | 315 | 301 | 0.00 | |||
5 | A2u | 3083 | 2939 | 47.54 | |||
6 | A2u | 1411 | 1345 | 1.35 | |||
7 | Eg | 3156 | 3008 | 0.00 | |||
7 | Eg | 3156 | 3008 | 0.00 | |||
8 | Eg | 1523 | 1452 | 0.00 | |||
8 | Eg | 1523 | 1452 | 0.00 | |||
9 | Eg | 1230 | 1172 | 0.00 | |||
9 | Eg | 1230 | 1172 | 0.00 | |||
10 | Eu | 3178 | 3029 | 47.83 | |||
10 | Eu | 3178 | 3029 | 47.83 | |||
11 | Eu | 1523 | 1452 | 8.57 | |||
11 | Eu | 1523 | 1452 | 8.57 | |||
12 | Eu | 827 | 788 | 3.39 | |||
12 | Eu | 827 | 788 | 3.39 |
A | B | C |
---|---|---|
2.70934 | 0.67150 | 0.67150 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.762 |
C2 | 0.000 | 0.000 | -0.762 |
H3 | 0.000 | 1.014 | 1.155 |
H4 | -0.878 | -0.507 | 1.155 |
H5 | 0.878 | -0.507 | 1.155 |
H6 | 0.000 | -1.014 | -1.155 |
H7 | -0.878 | 0.507 | -1.155 |
H8 | 0.878 | 0.507 | -1.155 |
C1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5232 | 1.0881 | 1.0881 | 1.0881 | 2.1689 | 2.1689 | 2.1689 | C2 | 1.5232 | 2.1689 | 2.1689 | 2.1689 | 1.0881 | 1.0881 | 1.0881 | H3 | 1.0881 | 2.1689 | 1.7569 | 1.7569 | 3.0750 | 2.5237 | 2.5237 | H4 | 1.0881 | 2.1689 | 1.7569 | 1.7570 | 2.5237 | 2.5237 | 3.0750 | H5 | 1.0881 | 2.1689 | 1.7569 | 1.7570 | 2.5237 | 3.0750 | 2.5237 | H6 | 2.1689 | 1.0881 | 3.0750 | 2.5237 | 2.5237 | 1.7569 | 1.7569 | H7 | 2.1689 | 1.0881 | 2.5237 | 2.5237 | 3.0750 | 1.7569 | 1.7570 | H8 | 2.1689 | 1.0881 | 2.5237 | 3.0750 | 2.5237 | 1.7569 | 1.7570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 111.219 | C1 | C2 | H7 | 111.219 | |
C1 | C2 | H8 | 111.219 | C2 | C1 | H3 | 111.219 | |
C2 | C1 | H4 | 111.219 | C2 | C1 | H5 | 111.219 | |
H3 | C1 | H4 | 107.668 | H3 | C1 | H5 | 107.668 | |
H4 | C1 | H5 | 107.668 | H6 | C2 | H7 | 107.668 | |
H6 | C2 | H8 | 107.668 | H7 | C2 | H8 | 107.668 |