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 | -51.892804 |
Energy at 298.15K | -51.895251 |
HF Energy | -51.650159 |
Nuclear repulsion energy | 22.248076 |
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 | 1217 | 1217 | ||||
2 | A1 | 856 | 856 | ||||
3 | B1 | 521 | 521 | ||||
4 | B2 | 1156 | 1156 | ||||
5 | E | 2619 | 2619 | ||||
6 | E | 2618 | 2618 | ||||
7 | E | 2568 | 2568 | ||||
7 | E | 2547 | 2547 | ||||
8 | E | 1000 | 1000 | ||||
8 | E | 1000 | 1000 | ||||
9 | E | 413 | 413 | ||||
9 | E | 413 | 413 |
A | B | C |
---|---|---|
4.03776 | 0.65691 | 0.65691 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.825 |
B2 | 0.000 | 0.000 | -0.825 |
H3 | 0.000 | 1.018 | 1.458 |
H4 | 0.000 | -1.018 | 1.458 |
H5 | 1.018 | 0.000 | -1.458 |
H6 | -1.018 | 0.000 | -1.458 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6508 | 1.1984 | 1.1984 | 2.5002 | 2.5002 | B2 | 1.6508 | 2.5002 | 2.5002 | 1.1984 | 1.1984 | H3 | 1.1984 | 2.5002 | 2.0353 | 3.2524 | 3.2524 | H4 | 1.1984 | 2.5002 | 2.0353 | 3.2524 | 3.2524 | H5 | 2.5002 | 1.1984 | 3.2524 | 3.2524 | 2.0353 | H6 | 2.5002 | 1.1984 | 3.2524 | 3.2524 | 2.0353 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.878 | B1 | B2 | H6 | 121.878 | |
B2 | B1 | H3 | 121.878 | B2 | B1 | H4 | 121.878 | |
H3 | B1 | H4 | 116.244 | H5 | B2 | H6 | 116.244 |