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 | -51.890906 |
Energy at 298.15K | -51.893433 |
HF Energy | -51.650566 |
Nuclear repulsion energy | 22.294669 |
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 | 2637 | 2462 | 0.00 | |||
2 | A1 | 1256 | 1173 | 0.00 | |||
3 | A1 | 870 | 813 | 0.00 | |||
4 | B1 | 521 | 486 | 0.00 | |||
5 | B2 | 2617 | 2444 | 82.58 | |||
6 | B2 | 1197 | 1118 | 16.19 | |||
7 | E | 2695 | 2517 | 92.30 | |||
7 | E | 2695 | 2517 | 92.30 | |||
8 | E | 1025 | 957 | 28.37 | |||
8 | E | 1025 | 957 | 28.37 | |||
9 | E | 446 | 417 | 6.67 | |||
9 | E | 446 | 417 | 6.67 |
A | B | C |
---|---|---|
4.07366 | 0.65779 | 0.65779 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.826 |
B2 | 0.000 | 0.000 | -0.826 |
H3 | 0.000 | 1.013 | 1.456 |
H4 | 0.000 | -1.013 | 1.456 |
H5 | 1.013 | 0.000 | -1.456 |
H6 | -1.013 | 0.000 | -1.456 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6515 | 1.1932 | 1.1932 | 2.4965 | 2.4965 | B2 | 1.6515 | 2.4965 | 2.4965 | 1.1932 | 1.1932 | H3 | 1.1932 | 2.4965 | 2.0263 | 3.2453 | 3.2453 | H4 | 1.1932 | 2.4965 | 2.0263 | 3.2453 | 3.2453 | H5 | 2.4965 | 1.1932 | 3.2453 | 3.2453 | 2.0263 | H6 | 2.4965 | 1.1932 | 3.2453 | 3.2453 | 2.0263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.880 | B1 | B2 | H6 | 121.880 | |
B2 | B1 | H3 | 121.880 | B2 | B1 | H4 | 121.880 | |
H3 | B1 | H4 | 116.240 | H5 | B2 | H6 | 116.240 |