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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -1186.303306 |
Energy at 298.15K | -1186.307426 |
HF Energy | -1185.495532 |
Nuclear repulsion energy | 405.293405 |
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' | 721 | 676 | 0.00 | |||
2 | A1' | 614 | 577 | 0.00 | |||
3 | A2' | 751 | 705 | 0.00 | |||
4 | A2" | 424 | 398 | 17.32 | |||
5 | E' | 1213 | 1138 | 451.58 | |||
5 | E' | 1213 | 1138 | 451.58 | |||
6 | E' | 736 | 691 | 32.26 | |||
6 | E' | 736 | 691 | 32.26 | |||
7 | E' | 393 | 369 | 35.50 | |||
7 | E' | 393 | 369 | 35.50 | |||
8 | E" | 138 | 129 | 0.00 | |||
8 | E" | 138 | 129 | 0.00 |
A | B | C |
---|---|---|
0.09082 | 0.09082 | 0.04541 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.546 | 0.000 |
N2 | 1.339 | -0.773 | 0.000 |
N3 | -1.339 | -0.773 | 0.000 |
P4 | 1.479 | 0.854 | 0.000 |
P5 | 0.000 | -1.707 | 0.000 |
P6 | -1.479 | 0.854 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.6775 | 2.6775 | 1.6326 | 3.2531 | 1.6326 | N2 | 2.6775 | 2.6775 | 1.6326 | 1.6326 | 3.2531 | N3 | 2.6775 | 2.6775 | 3.2531 | 1.6326 | 1.6326 | P4 | 1.6326 | 1.6326 | 3.2531 | 2.9571 | 2.9571 | P5 | 3.2531 | 1.6326 | 1.6326 | 2.9571 | 2.9571 | P6 | 1.6326 | 3.2531 | 1.6326 | 2.9571 | 2.9571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 110.173 | N1 | P6 | N3 | 110.173 | |
N2 | P5 | N3 | 110.173 | P4 | N1 | P6 | 129.827 | |
P4 | N2 | P5 | 129.827 | P5 | N3 | P6 | 129.827 |