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 | -51.852440 |
Energy at 298.15K | -51.854873 |
HF Energy | -51.637887 |
Nuclear repulsion energy | 21.960115 |
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 | 850 | 831 | ||||
2 | B1 | 501 | 490 | ||||
3 | E | 2610 | 2552 | ||||
4 | E | 2609 | 2551 | ||||
5 | E | 2558 | 2501 | ||||
6 | E | 2537 | 2481 | ||||
7 | E | 1209 | 1183 | ||||
7 | E | 1145 | 1120 | ||||
8 | E | 992 | 970 | ||||
8 | E | 992 | 970 | ||||
9 | E | 416 | 407 | ||||
9 | E | 414 | 405 |
A | B | C |
---|---|---|
3.94197 | 0.63918 | 0.63918 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.837 |
B2 | 0.000 | 0.000 | -0.837 |
H3 | 0.000 | 1.030 | 1.478 |
H4 | 0.000 | -1.030 | 1.478 |
H5 | 1.030 | 0.000 | -1.478 |
H6 | -1.030 | 0.000 | -1.478 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6745 | 1.2127 | 1.2127 | 2.5336 | 2.5336 | B2 | 1.6745 | 2.5336 | 2.5336 | 1.2127 | 1.2127 | H3 | 1.2127 | 2.5336 | 2.0599 | 3.2945 | 3.2945 | H4 | 1.2127 | 2.5336 | 2.0599 | 3.2945 | 3.2945 | H5 | 2.5336 | 1.2127 | 3.2945 | 3.2945 | 2.0599 | H6 | 2.5336 | 1.2127 | 3.2945 | 3.2945 | 2.0599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.866 | B1 | B2 | H6 | 121.866 | |
B2 | B1 | H3 | 121.866 | B2 | B1 | H4 | 121.866 | |
H3 | B1 | H4 | 116.268 | H5 | B2 | H6 | 116.268 |