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 | -1186.700661 |
Energy at 298.15K | -1186.704330 |
HF Energy | -1185.674342 |
Nuclear repulsion energy | 403.474538 |
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' | 663 | 632 | 0.00 | |||
2 | A1' | 563 | 536 | 0.00 | |||
3 | A2' | 799 | 761 | 0.00 | |||
4 | A2" | 389 | 370 | 8.17 | |||
5 | E' | 1150 | 1096 | 348.01 | |||
5 | E' | 1150 | 1096 | 348.01 | |||
6 | E' | 699 | 666 | 27.12 | |||
6 | E' | 699 | 666 | 27.12 | |||
7 | E' | 366 | 349 | 22.66 | |||
7 | E' | 366 | 349 | 22.66 | |||
8 | E" | 48 | 46 | 0.00 | |||
8 | E" | 48 | 46 | 0.00 |
A | B | C |
---|---|---|
0.09018 | 0.09018 | 0.04509 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.568 | 0.000 |
N2 | 1.358 | -0.784 | 0.000 |
N3 | -1.358 | -0.784 | 0.000 |
P4 | 1.478 | 0.853 | 0.000 |
P5 | 0.000 | -1.706 | 0.000 |
P6 | -1.478 | 0.853 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.7162 | 2.7162 | 1.6417 | 3.2746 | 1.6417 | N2 | 2.7162 | 2.7162 | 1.6417 | 1.6417 | 3.2746 | N3 | 2.7162 | 2.7162 | 3.2746 | 1.6417 | 1.6417 | P4 | 1.6417 | 1.6417 | 3.2746 | 2.9555 | 2.9555 | P5 | 3.2746 | 1.6417 | 1.6417 | 2.9555 | 2.9555 | P6 | 1.6417 | 3.2746 | 1.6417 | 2.9555 | 2.9555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 111.642 | N1 | P6 | N3 | 111.642 | |
N2 | P5 | N3 | 111.642 | P4 | N1 | P6 | 128.358 | |
P4 | N2 | P5 | 128.358 | P5 | N3 | P6 | 128.358 |