Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -51.818308 |
Energy at 298.15K | -51.820850 |
HF Energy | -51.639624 |
Nuclear repulsion energy | 22.301867 |
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 | 2677 | 2514 | 0.00 | |||
2 | A1 | 1273 | 1195 | 0.00 | |||
3 | A1 | 880 | 827 | 0.00 | |||
4 | B1 | 529 | 497 | 0.00 | |||
5 | B2 | 2657 | 2495 | 95.92 | |||
6 | B2 | 1211 | 1138 | 16.88 | |||
7 | E | 2737 | 2571 | 107.31 | |||
7 | E | 2737 | 2571 | 107.31 | |||
8 | E | 1038 | 974 | 30.09 | |||
8 | E | 1038 | 974 | 30.09 | |||
9 | E | 451 | 424 | 6.70 | |||
9 | E | 451 | 424 | 6.70 |
A | B | C |
---|---|---|
4.08774 | 0.65714 | 0.65714 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.827 |
B2 | 0.000 | 0.000 | -0.827 |
H3 | 0.000 | 1.011 | 1.456 |
H4 | 0.000 | -1.011 | 1.456 |
H5 | 1.011 | 0.000 | -1.456 |
H6 | -1.011 | 0.000 | -1.456 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6533 | 1.1911 | 1.1911 | 2.4965 | 2.4965 | B2 | 1.6533 | 2.4965 | 2.4965 | 1.1911 | 1.1911 | H3 | 1.1911 | 2.4965 | 2.0229 | 3.2440 | 3.2440 | H4 | 1.1911 | 2.4965 | 2.0229 | 3.2440 | 3.2440 | H5 | 2.4965 | 1.1911 | 3.2440 | 3.2440 | 2.0229 | H6 | 2.4965 | 1.1911 | 3.2440 | 3.2440 | 2.0229 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.884 | B1 | B2 | H6 | 121.884 | |
B2 | B1 | H3 | 121.884 | B2 | B1 | H4 | 121.884 | |
H3 | B1 | H4 | 116.232 | H5 | B2 | H6 | 116.232 |