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 | -51.848470 |
Energy at 298.15K | -51.850933 |
HF Energy | -51.638216 |
Nuclear repulsion energy | 21.977050 |
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 | 2566 | 2566 | 0.00 | |||
2 | A1 | 1217 | 1217 | 0.00 | |||
3 | A1 | 852 | 852 | 0.00 | |||
4 | B1 | 497 | 497 | 0.00 | |||
5 | B2 | 2546 | 2546 | 88.86 | |||
6 | B2 | 1154 | 1154 | 19.33 | |||
7 | E | 2617 | 2617 | 102.97 | |||
7 | E | 2617 | 2617 | 102.97 | |||
8 | E | 1001 | 1001 | 23.42 | |||
8 | E | 1001 | 1001 | 23.42 | |||
9 | E | 428 | 428 | 8.60 | |||
9 | E | 428 | 428 | 8.60 |
A | B | C |
---|---|---|
3.95248 | 0.63958 | 0.63958 |
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 | 1.029 | 1.476 |
H4 | 0.000 | -1.029 | 1.476 |
H5 | 1.029 | 0.000 | -1.476 |
H6 | -1.029 | 0.000 | -1.476 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6747 | 1.2109 | 1.2109 | 2.5320 | 2.5320 | B2 | 1.6747 | 2.5320 | 2.5320 | 1.2109 | 1.2109 | H3 | 1.2109 | 2.5320 | 2.0572 | 3.2916 | 3.2916 | H4 | 1.2109 | 2.5320 | 2.0572 | 3.2916 | 3.2916 | H5 | 2.5320 | 1.2109 | 3.2916 | 3.2916 | 2.0572 | H6 | 2.5320 | 1.2109 | 3.2916 | 3.2916 | 2.0572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.852 | B1 | B2 | H6 | 121.852 | |
B2 | B1 | H3 | 121.852 | B2 | B1 | H4 | 121.852 | |
H3 | B1 | H4 | 116.295 | H5 | B2 | H6 | 116.295 |