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 | -51.861728 |
Energy at 298.15K | -51.864254 |
HF Energy | -51.650614 |
Nuclear repulsion energy | 22.244156 |
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 | 2622 | 2485 | 0.00 | |||
2 | A1 | 1254 | 1189 | 0.00 | |||
3 | A1 | 868 | 823 | 0.00 | |||
4 | B1 | 509 | 483 | 0.00 | |||
5 | B2 | 2601 | 2466 | 86.73 | |||
6 | B2 | 1196 | 1134 | 18.85 | |||
7 | E | 2677 | 2538 | 96.86 | |||
7 | E | 2677 | 2538 | 96.86 | |||
8 | E | 1023 | 970 | 27.50 | |||
8 | E | 1023 | 970 | 27.50 | |||
9 | E | 452 | 428 | 7.42 | |||
9 | E | 452 | 428 | 7.42 |
A | B | C |
---|---|---|
4.05632 | 0.65480 | 0.65480 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.828 |
B2 | 0.000 | 0.000 | -0.828 |
H3 | 0.000 | 1.015 | 1.459 |
H4 | 0.000 | -1.015 | 1.459 |
H5 | 1.015 | 0.000 | -1.459 |
H6 | -1.015 | 0.000 | -1.459 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6551 | 1.1959 | 1.1959 | 2.5023 | 2.5023 | B2 | 1.6551 | 2.5023 | 2.5023 | 1.1959 | 1.1959 | H3 | 1.1959 | 2.5023 | 2.0307 | 3.2530 | 3.2530 | H4 | 1.1959 | 2.5023 | 2.0307 | 3.2530 | 3.2530 | H5 | 2.5023 | 1.1959 | 3.2530 | 3.2530 | 2.0307 | H6 | 2.5023 | 1.1959 | 3.2530 | 3.2530 | 2.0307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.896 | B1 | B2 | H6 | 121.896 | |
B2 | B1 | H3 | 121.896 | B2 | B1 | H4 | 121.896 | |
H3 | B1 | H4 | 116.208 | H5 | B2 | H6 | 116.208 |