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 | -51.969310 |
Energy at 298.15K | -51.971766 |
HF Energy | -51.907876 |
Nuclear repulsion energy | 22.329471 |
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 | 2583 | 2583 | 0.00 | |||
2 | A1 | 1217 | 1217 | 0.00 | |||
3 | A1 | 868 | 868 | 0.00 | |||
4 | B1 | 548 | 548 | 0.00 | |||
5 | B2 | 2563 | 2563 | 71.11 | |||
6 | B2 | 1153 | 1153 | 5.66 | |||
7 | E | 2632 | 2632 | 90.01 | |||
7 | E | 2632 | 2632 | 90.01 | |||
8 | E | 1001 | 1001 | 25.91 | |||
8 | E | 1001 | 1001 | 25.91 | |||
9 | E | 411 | 411 | 4.06 | |||
9 | E | 411 | 411 | 4.06 |
A | B | C |
---|---|---|
4.06184 | 0.66352 | 0.66352 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.819 |
B2 | 0.000 | 0.000 | -0.819 |
H3 | 0.000 | 1.015 | 1.456 |
H4 | 0.000 | -1.015 | 1.456 |
H5 | 1.015 | 0.000 | -1.456 |
H6 | -1.015 | 0.000 | -1.456 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6388 | 1.1978 | 1.1978 | 2.4914 | 2.4914 | B2 | 1.6388 | 2.4914 | 2.4914 | 1.1978 | 1.1978 | H3 | 1.1978 | 2.4914 | 2.0293 | 3.2465 | 3.2465 | H4 | 1.1978 | 2.4914 | 2.0293 | 3.2465 | 3.2465 | H5 | 2.4914 | 1.1978 | 3.2465 | 3.2465 | 2.0293 | H6 | 2.4914 | 1.1978 | 3.2465 | 3.2465 | 2.0293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 122.107 | B1 | B2 | H6 | 122.107 | |
B2 | B1 | H3 | 122.107 | B2 | B1 | H4 | 122.107 | |
H3 | B1 | H4 | 115.787 | H5 | B2 | H6 | 115.787 |