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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -83.023417 |
Energy at 298.15K | -83.018526 |
HF Energy | -82.610454 |
Nuclear repulsion energy | 40.424894 |
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 | 3704 | 3704 | 13.08 | |||
2 | A1 | 2536 | 2536 | 85.30 | |||
3 | A1 | 1485 | 1485 | 183.57 | |||
4 | A1 | 1273 | 1273 | 159.35 | |||
5 | A1 | 599 | 599 | 31.60 | |||
6 | A2 | 259 | 259 | 0.00 | |||
7 | E | 3826 | 3826 | 41.36 | |||
7 | E | 3826 | 3826 | 41.36 | |||
8 | E | 2586 | 2586 | 309.49 | |||
8 | E | 2586 | 2586 | 309.49 | |||
9 | E | 1846 | 1846 | 35.48 | |||
9 | E | 1846 | 1846 | 35.48 | |||
10 | E | 1287 | 1287 | 13.47 | |||
10 | E | 1287 | 1287 | 13.47 | |||
11 | E | 1134 | 1134 | 49.24 | |||
11 | E | 1134 | 1134 | 49.24 | |||
12 | E | 685 | 685 | 2.68 | |||
12 | E | 685 | 685 | 2.68 |
A | B | C |
---|---|---|
2.43635 | 0.58532 | 0.58532 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.947 |
N2 | 0.000 | 0.000 | 0.742 |
H3 | 0.000 | -1.175 | -1.248 |
H4 | -1.018 | 0.588 | -1.248 |
H5 | 1.018 | 0.588 | -1.248 |
H6 | 0.000 | 0.938 | 1.095 |
H7 | -0.812 | -0.469 | 1.095 |
H8 | 0.812 | -0.469 | 1.095 |
B1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.6893 | 1.2131 | 1.2131 | 1.2131 | 2.2479 | 2.2479 | 2.2479 | N2 | 1.6893 | 2.3110 | 2.3110 | 2.3110 | 1.0023 | 1.0023 | 1.0023 | H3 | 1.2131 | 2.3110 | 2.0357 | 2.0357 | 3.1555 | 2.5788 | 2.5788 | H4 | 1.2131 | 2.3110 | 2.0357 | 2.0357 | 2.5788 | 2.5788 | 3.1555 | H5 | 1.2131 | 2.3110 | 2.0357 | 2.0357 | 2.5788 | 3.1555 | 2.5788 | H6 | 2.2479 | 1.0023 | 3.1555 | 2.5788 | 2.5788 | 1.6245 | 1.6245 | H7 | 2.2479 | 1.0023 | 2.5788 | 2.5788 | 3.1555 | 1.6245 | 1.6245 | H8 | 2.2479 | 1.0023 | 2.5788 | 3.1555 | 2.5788 | 1.6245 | 1.6245 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H6 | 110.653 | B1 | N2 | H7 | 110.653 | |
B1 | N2 | H8 | 110.653 | N2 | B1 | H3 | 104.343 | |
N2 | B1 | H4 | 104.343 | N2 | B1 | H5 | 104.343 | |
H3 | B1 | H4 | 114.076 | H3 | B1 | H5 | 114.076 | |
H4 | B1 | H5 | 114.076 | H6 | N2 | H7 | 108.264 | |
H6 | N2 | H8 | 108.264 | H7 | N2 | H8 | 108.264 |