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 | -14.622678 |
Energy at 298.15K | -14.628609 |
HF Energy | -14.438051 |
Nuclear repulsion energy | 26.193933 |
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 | 2973 | 2803 | 0.00 | |||
2 | A1g | 1460 | 1376 | 0.00 | |||
3 | A1g | 998 | 941 | 0.00 | |||
4 | A1u | 316 | 298 | 0.00 | |||
5 | A2u | 2965 | 2795 | 80.22 | |||
6 | A2u | 1449 | 1366 | 2.56 | |||
7 | Eg | 3056 | 2881 | 0.00 | |||
7 | Eg | 3056 | 2881 | 0.00 | |||
8 | Eg | 1517 | 1430 | 0.00 | |||
8 | Eg | 1517 | 1430 | 0.00 | |||
9 | Eg | 1247 | 1176 | 0.00 | |||
9 | Eg | 1247 | 1176 | 0.00 | |||
10 | Eu | 3081 | 2905 | 105.90 | |||
10 | Eu | 3081 | 2905 | 105.90 | |||
11 | Eu | 1530 | 1442 | 10.44 | |||
11 | Eu | 1530 | 1442 | 10.44 | |||
12 | Eu | 822 | 775 | 3.35 | |||
12 | Eu | 822 | 775 | 3.35 |
A | B | C |
---|---|---|
2.62763 | 0.64263 | 0.64263 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.781 |
C2 | 0.000 | 0.000 | -0.781 |
H3 | 0.000 | 1.030 | 1.177 |
H4 | -0.892 | -0.515 | 1.177 |
H5 | 0.892 | -0.515 | 1.177 |
H6 | 0.000 | -1.030 | -1.177 |
H7 | -0.892 | 0.515 | -1.177 |
H8 | 0.892 | 0.515 | -1.177 |
C1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5628 | 1.1032 | 1.1032 | 1.1032 | 2.2123 | 2.2123 | 2.2123 | C2 | 1.5628 | 2.2123 | 2.2123 | 2.2123 | 1.1032 | 1.1032 | 1.1032 | H3 | 1.1032 | 2.2123 | 1.7841 | 1.7841 | 3.1274 | 2.5686 | 2.5686 | H4 | 1.1032 | 2.2123 | 1.7841 | 1.7841 | 2.5686 | 2.5686 | 3.1274 | H5 | 1.1032 | 2.2123 | 1.7841 | 1.7841 | 2.5686 | 3.1274 | 2.5686 | H6 | 2.2123 | 1.1032 | 3.1274 | 2.5686 | 2.5686 | 1.7841 | 1.7841 | H7 | 2.2123 | 1.1032 | 2.5686 | 2.5686 | 3.1274 | 1.7841 | 1.7841 | H8 | 2.2123 | 1.1032 | 2.5686 | 3.1274 | 2.5686 | 1.7841 | 1.7841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.986 | C1 | C2 | H7 | 110.986 | |
C1 | C2 | H8 | 110.986 | C2 | C1 | H3 | 110.986 | |
C2 | C1 | H4 | 110.986 | C2 | C1 | H5 | 110.986 | |
H3 | C1 | H4 | 107.915 | H3 | C1 | H5 | 107.915 | |
H4 | C1 | H5 | 107.915 | H6 | C2 | H7 | 107.915 | |
H6 | C2 | H8 | 107.915 | H7 | C2 | H8 | 107.915 |