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 | -48.875454 |
Energy at 298.15K | -48.878945 |
HF Energy | -48.076249 |
Nuclear repulsion energy | 86.795196 |
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' | 640 | 607 | 0.00 | |||
2 | A1' | 546 | 519 | 0.00 | |||
3 | A2' | 699 | 663 | 0.00 | |||
4 | A2" | 412 | 391 | 13.19 | |||
5 | E' | 1092 | 1037 | 266.07 | |||
5 | E' | 1092 | 1037 | 266.07 | |||
6 | E' | 663 | 630 | 21.95 | |||
6 | E' | 663 | 630 | 21.95 | |||
7 | E' | 358 | 340 | 20.46 | |||
7 | E' | 358 | 340 | 20.46 | |||
8 | E" | 40 | 38 | 0.00 | |||
8 | E" | 40 | 38 | 0.00 |
A | B | C |
---|---|---|
0.08701 | 0.08701 | 0.04350 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.607 | 0.000 |
N2 | 1.392 | -0.804 | 0.000 |
N3 | -1.392 | -0.804 | 0.000 |
P4 | 1.501 | 0.866 | 0.000 |
P5 | 0.000 | -1.733 | 0.000 |
P6 | -1.501 | 0.866 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.7837 | 2.7837 | 1.6735 | 3.3400 | 1.6735 | N2 | 2.7837 | 2.7837 | 1.6735 | 1.6735 | 3.3400 | N3 | 2.7837 | 2.7837 | 3.3400 | 1.6735 | 1.6735 | P4 | 1.6735 | 1.6735 | 3.3400 | 3.0012 | 3.0012 | P5 | 3.3400 | 1.6735 | 1.6735 | 3.0012 | 3.0012 | P6 | 1.6735 | 3.3400 | 1.6735 | 3.0012 | 3.0012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 112.549 | N1 | P6 | N3 | 112.549 | |
N2 | P5 | N3 | 112.549 | P4 | N1 | P6 | 127.451 | |
P4 | N2 | P5 | 127.451 | P5 | N3 | P6 | 127.451 |