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 | -51.743428 |
Energy at 298.15K | -51.745982 |
HF Energy | -51.614038 |
Nuclear repulsion energy | 22.017787 |
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 | 2557 | 2453 | 0.00 | |||
2 | A1 | 1233 | 1184 | 0.00 | |||
3 | A1 | 867 | 832 | 0.00 | |||
4 | B1 | 531 | 509 | 0.00 | |||
5 | B2 | 2535 | 2433 | 87.21 | |||
6 | B2 | 1187 | 1138 | 13.45 | |||
7 | E | 2611 | 2506 | 95.98 | |||
7 | E | 2611 | 2506 | 95.98 | |||
8 | E | 1017 | 975 | 26.65 | |||
8 | E | 1017 | 975 | 26.65 | |||
9 | E | 469 | 450 | 4.68 | |||
9 | E | 469 | 450 | 4.68 |
A | B | C |
---|---|---|
3.97065 | 0.64265 | 0.64265 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.834 |
B2 | 0.000 | 0.000 | -0.834 |
H3 | 0.000 | 1.026 | 1.476 |
H4 | 0.000 | -1.026 | 1.476 |
H5 | 1.026 | 0.000 | -1.476 |
H6 | -1.026 | 0.000 | -1.476 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6685 | 1.2105 | 1.2105 | 2.5281 | 2.5281 | B2 | 1.6685 | 2.5281 | 2.5281 | 1.2105 | 1.2105 | H3 | 1.2105 | 2.5281 | 2.0525 | 3.2898 | 3.2898 | H4 | 1.2105 | 2.5281 | 2.0525 | 3.2898 | 3.2898 | H5 | 2.5281 | 1.2105 | 3.2898 | 3.2898 | 2.0525 | H6 | 2.5281 | 1.2105 | 3.2898 | 3.2898 | 2.0525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 122.027 | B1 | B2 | H6 | 122.027 | |
B2 | B1 | H3 | 122.027 | B2 | B1 | H4 | 122.027 | |
H3 | B1 | H4 | 115.945 | H5 | B2 | H6 | 115.945 |