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 | -1186.322150 |
Energy at 298.15K | -1186.326170 |
HF Energy | -1185.505006 |
Nuclear repulsion energy | 404.942699 |
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' | 714 | 664 | 0.00 | |||
2 | A1' | 606 | 563 | 0.00 | |||
3 | A2' | 754 | 701 | 0.00 | |||
4 | A2" | 400 | 372 | 20.42 | |||
5 | E' | 1209 | 1125 | 491.92 | |||
5 | E' | 1209 | 1125 | 491.91 | |||
6 | E' | 732 | 681 | 43.84 | |||
6 | E' | 732 | 681 | 43.84 | |||
7 | E' | 391 | 364 | 34.25 | |||
7 | E' | 391 | 364 | 34.24 | |||
8 | E" | 113 | 105 | 0.00 | |||
8 | E" | 113 | 105 | 0.00 |
A | B | C |
---|---|---|
0.09063 | 0.09063 | 0.04531 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.544 | 0.000 |
N2 | 1.337 | -0.772 | 0.000 |
N3 | -1.337 | -0.772 | 0.000 |
P4 | 1.481 | 0.855 | 0.000 |
P5 | 0.000 | -1.710 | 0.000 |
P6 | -1.481 | 0.855 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.6747 | 2.6747 | 1.6337 | 3.2546 | 1.6337 | N2 | 2.6747 | 2.6747 | 1.6337 | 1.6337 | 3.2546 | N3 | 2.6747 | 2.6747 | 3.2546 | 1.6337 | 1.6337 | P4 | 1.6337 | 1.6337 | 3.2546 | 2.9625 | 2.9625 | P5 | 3.2546 | 1.6337 | 1.6337 | 2.9625 | 2.9625 | P6 | 1.6337 | 3.2546 | 1.6337 | 2.9625 | 2.9625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 109.891 | N1 | P6 | N3 | 109.891 | |
N2 | P5 | N3 | 109.891 | P4 | N1 | P6 | 130.109 | |
P4 | N2 | P5 | 130.109 | P5 | N3 | P6 | 130.109 |