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 | -51.996049 |
Energy at 298.15K | -51.998515 |
HF Energy | -51.918558 |
Nuclear repulsion energy | 22.429249 |
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 | 2602 | 2496 | 0.00 | |||
2 | A1 | 1221 | 1171 | 0.00 | |||
3 | A1 | 871 | 836 | 0.00 | |||
4 | B1 | 556 | 533 | 0.00 | |||
5 | B2 | 2583 | 2478 | 67.90 | |||
6 | B2 | 1161 | 1114 | 5.52 | |||
7 | E | 2650 | 2543 | 85.45 | |||
7 | E | 2650 | 2543 | 85.45 | |||
8 | E | 1006 | 965 | 26.75 | |||
8 | E | 1006 | 965 | 26.75 | |||
9 | E | 405 | 389 | 5.10 | |||
9 | E | 405 | 389 | 5.10 |
A | B | C |
---|---|---|
4.09065 | 0.66942 | 0.66942 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.816 |
B2 | 0.000 | 0.000 | -0.816 |
H3 | 0.000 | 1.011 | 1.448 |
H4 | 0.000 | -1.011 | 1.448 |
H5 | 1.011 | 0.000 | -1.448 |
H6 | -1.011 | 0.000 | -1.448 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6327 | 1.1920 | 1.1920 | 2.4795 | 2.4795 | B2 | 1.6327 | 2.4795 | 2.4795 | 1.1920 | 1.1920 | H3 | 1.1920 | 2.4795 | 2.0221 | 3.2291 | 3.2291 | H4 | 1.1920 | 2.4795 | 2.0221 | 3.2291 | 3.2291 | H5 | 2.4795 | 1.1920 | 3.2291 | 3.2291 | 2.0221 | H6 | 2.4795 | 1.1920 | 3.2291 | 3.2291 | 2.0221 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.979 | B1 | B2 | H6 | 121.979 | |
B2 | B1 | H3 | 121.979 | B2 | B1 | H4 | 121.979 | |
H3 | B1 | H4 | 116.041 | H5 | B2 | H6 | 116.041 |