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 | -1186.515720 |
Energy at 298.15K | -1186.519518 |
HF Energy | -1185.555485 |
Nuclear repulsion energy | 405.225371 |
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' | 671 | 634 | 0.00 | |||
2 | A1' | 571 | 540 | 0.00 | |||
3 | A2' | 817 | 772 | 0.00 | |||
4 | A2" | 399 | 377 | 6.63 | |||
5 | E' | 1166 | 1101 | 321.49 | |||
5 | E' | 1166 | 1101 | 321.49 | |||
6 | E' | 709 | 670 | 18.70 | |||
6 | E' | 709 | 670 | 18.70 | |||
7 | E' | 370 | 349 | 23.53 | |||
7 | E' | 370 | 349 | 23.53 | |||
8 | E" | 75 | 71 | 0.00 | |||
8 | E" | 75 | 71 | 0.00 |
A | B | C |
---|---|---|
0.09098 | 0.09098 | 0.04549 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.563 | 0.000 |
N2 | 1.354 | -0.781 | 0.000 |
N3 | -1.354 | -0.781 | 0.000 |
P4 | 1.471 | 0.849 | 0.000 |
P5 | 0.000 | -1.698 | 0.000 |
P6 | -1.471 | 0.849 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.7071 | 2.7071 | 1.6348 | 3.2611 | 1.6348 | N2 | 2.7071 | 2.7071 | 1.6348 | 1.6348 | 3.2611 | N3 | 2.7071 | 2.7071 | 3.2611 | 1.6348 | 1.6348 | P4 | 1.6348 | 1.6348 | 3.2611 | 2.9413 | 2.9413 | P5 | 3.2611 | 1.6348 | 1.6348 | 2.9413 | 2.9413 | P6 | 1.6348 | 3.2611 | 1.6348 | 2.9413 | 2.9413 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 111.786 | N1 | P6 | N3 | 111.786 | |
N2 | P5 | N3 | 111.786 | P4 | N1 | P6 | 128.214 | |
P4 | N2 | P5 | 128.214 | P5 | N3 | P6 | 128.214 |