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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -51.846813 |
Energy at 298.15K | -51.849281 |
HF Energy | -51.636982 |
Nuclear repulsion energy | 21.953757 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1226 | 1183 | ||||
2 | A1 | 856 | 826 | ||||
3 | B1 | 504 | 486 | ||||
4 | B2 | 1160 | 1120 | ||||
5 | E | 2654 | 2561 | ||||
6 | E | 2654 | 2561 | ||||
7 | E | 2595 | 2505 | ||||
7 | E | 2576 | 2486 | ||||
8 | E | 1006 | 971 | ||||
8 | E | 1006 | 971 | ||||
9 | E | 431 | 416 | ||||
9 | E | 430 | 415 |
A | B | C |
---|---|---|
3.93586 | 0.63899 | 0.63899 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.837 |
B2 | 0.000 | 0.000 | -0.837 |
H3 | 0.000 | 1.031 | 1.477 |
H4 | 0.000 | -1.031 | 1.477 |
H5 | 1.031 | 0.000 | -1.477 |
H6 | -1.031 | 0.000 | -1.477 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6749 | 1.2133 | 1.2133 | 2.5339 | 2.5339 | B2 | 1.6749 | 2.5339 | 2.5339 | 1.2133 | 1.2133 | H3 | 1.2133 | 2.5339 | 2.0615 | 3.2948 | 3.2948 | H4 | 1.2133 | 2.5339 | 2.0615 | 3.2948 | 3.2948 | H5 | 2.5339 | 1.2133 | 3.2948 | 3.2948 | 2.0615 | H6 | 2.5339 | 1.2133 | 3.2948 | 3.2948 | 2.0615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.834 | B1 | B2 | H6 | 121.834 | |
B2 | B1 | H3 | 121.834 | B2 | B1 | H4 | 121.834 | |
H3 | B1 | H4 | 116.332 | H5 | B2 | H6 | 116.332 |