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 | -1186.673971 |
Energy at 298.15K | -1186.677708 |
HF Energy | -1185.670530 |
Nuclear repulsion energy | 404.033456 |
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' | 670 | 636 | 0.00 | |||
2 | A1' | 568 | 540 | 0.00 | |||
3 | A2' | 802 | 762 | 0.00 | |||
4 | A2" | 395 | 375 | 8.07 | |||
5 | E' | 1159 | 1101 | 324.60 | |||
5 | E' | 1159 | 1101 | 324.60 | |||
6 | E' | 706 | 671 | 22.71 | |||
6 | E' | 706 | 671 | 22.71 | |||
7 | E' | 369 | 351 | 23.31 | |||
7 | E' | 369 | 351 | 23.31 | |||
8 | E" | 59 | 56 | 0.00 | |||
8 | E" | 59 | 56 | 0.00 |
A | B | C |
---|---|---|
0.09044 | 0.09044 | 0.04522 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.568 | 0.000 |
N2 | 1.357 | -0.784 | 0.000 |
N3 | -1.357 | -0.784 | 0.000 |
P4 | 1.475 | 0.852 | 0.000 |
P5 | 0.000 | -1.703 | 0.000 |
P6 | -1.475 | 0.852 | 0.000 |
N1 | N2 | N3 | P4 | P5 | P6 | |
---|---|---|---|---|---|---|
N1 | 2.7150 | 2.7150 | 1.6396 | 3.2707 | 1.6396 | N2 | 2.7150 | 2.7150 | 1.6396 | 1.6396 | 3.2707 | N3 | 2.7150 | 2.7150 | 3.2707 | 1.6396 | 1.6396 | P4 | 1.6396 | 1.6396 | 3.2707 | 2.9500 | 2.9500 | P5 | 3.2707 | 1.6396 | 1.6396 | 2.9500 | 2.9500 | P6 | 1.6396 | 3.2707 | 1.6396 | 2.9500 | 2.9500 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | P4 | N2 | 111.779 | N1 | P6 | N3 | 111.779 | |
N2 | P5 | N3 | 111.779 | P4 | N1 | P6 | 128.221 | |
P4 | N2 | P5 | 128.221 | P5 | N3 | P6 | 128.221 |