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 | -1180.425158 |
Energy at 298.15K | -1180.429206 |
HF Energy | -1179.746679 |
Nuclear repulsion energy | 400.332794 |
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' | 652 | 618 | 0.00 | |||
2 | A1' | 597 | 566 | 0.00 | |||
3 | A2' | 674 | 639 | 0.00 | |||
4 | A2" | 443 | 420 | 8.43 | |||
5 | E' | 1143 | 1084 | 220.77 | |||
5 | E' | 1143 | 1084 | 220.77 | |||
6 | E' | 649 | 615 | 16.20 | |||
6 | E' | 649 | 615 | 16.20 | |||
7 | E' | 389 | 369 | 36.32 | |||
7 | E' | 389 | 369 | 36.32 | |||
8 | E" | 161 | 153 | 0.00 | |||
8 | E" | 161 | 153 | 0.00 |
A | B | C |
---|---|---|
0.08851 | 0.08851 | 0.04425 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.556 | 0.000 |
N2 | 1.347 | -0.778 | 0.000 |
N3 | -1.347 | -0.778 | 0.000 |
P4 | 1.501 | 0.867 | 0.000 |
P5 | 0.000 | -1.734 | 0.000 |
P6 | -1.501 | 0.867 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.6944 | 2.6944 | 1.6518 | 3.2892 | 1.6518 | N2 | 2.6944 | 2.6944 | 1.6518 | 1.6518 | 3.2892 | N3 | 2.6944 | 2.6944 | 3.2892 | 1.6518 | 1.6518 | P4 | 1.6518 | 1.6518 | 3.2892 | 3.0027 | 3.0027 | P5 | 3.2892 | 1.6518 | 1.6518 | 3.0027 | 3.0027 | P6 | 1.6518 | 3.2892 | 1.6518 | 3.0027 | 3.0027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 109.291 | N1 | P6 | N3 | 109.291 | |
N2 | P5 | N3 | 109.291 | P4 | N1 | P6 | 130.709 | |
P4 | N2 | P5 | 130.709 | P5 | N3 | P6 | 130.709 |