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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.027130 |
Energy at 298.15K | -96.034146 |
HF Energy | -95.645030 |
Nuclear repulsion energy | 47.188758 |
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 | 3155 | 2958 | 30.60 | |||
2 | A1 | 2607 | 2444 | 65.08 | |||
3 | A1 | 1388 | 1302 | 78.36 | |||
4 | A1 | 1165 | 1092 | 24.28 | |||
5 | A1 | 885 | 830 | 34.56 | |||
6 | A2 | 300 | 281 | 0.00 | |||
7 | E | 3262 | 3058 | 12.81 | |||
7 | E | 3262 | 3058 | 12.81 | |||
8 | E | 1995 | 1870 | 2122.06 | |||
8 | E | 1995 | 1870 | 2122.05 | |||
9 | E | 1546 | 1449 | 14.47 | |||
9 | E | 1546 | 1449 | 14.47 | |||
10 | E | 1261 | 1182 | 2.31 | |||
10 | E | 1261 | 1182 | 2.31 | |||
11 | E | 939 | 881 | 614.44 | |||
11 | E | 939 | 881 | 614.44 | |||
12 | E | 877 | 823 | 61.57 | |||
12 | E | 877 | 823 | 61.57 |
A | B | C |
---|---|---|
2.63244 | 0.67223 | 0.67223 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.794 |
N2 | 0.000 | 0.000 | 0.709 |
H3 | 0.000 | -1.033 | -1.129 |
H4 | -0.894 | 0.516 | -1.129 |
H5 | 0.894 | 0.516 | -1.129 |
H6 | 0.000 | 1.026 | 1.062 |
H7 | -0.888 | -0.513 | 1.062 |
H8 | 0.888 | -0.513 | 1.062 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5036 | 1.0853 | 1.0853 | 1.0853 | 2.1208 | 2.1208 | 2.1208 | N2 | 1.5036 | 2.1080 | 2.1080 | 2.1080 | 1.0846 | 1.0846 | 1.0846 | H3 | 1.0853 | 2.1080 | 1.7885 | 1.7885 | 3.0058 | 2.4203 | 2.4203 | H4 | 1.0853 | 2.1080 | 1.7885 | 1.7885 | 2.4203 | 2.4203 | 3.0058 | H5 | 1.0853 | 2.1080 | 1.7885 | 1.7885 | 2.4203 | 3.0058 | 2.4203 | H6 | 2.1208 | 1.0846 | 3.0058 | 2.4203 | 2.4203 | 1.7764 | 1.7764 | H7 | 2.1208 | 1.0846 | 2.4203 | 2.4203 | 3.0058 | 1.7764 | 1.7764 | H8 | 2.1208 | 1.0846 | 2.4203 | 3.0058 | 2.4203 | 1.7764 | 1.7764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 108.982 | C1 | N2 | H7 | 108.982 | |
C1 | N2 | H8 | 108.982 | N2 | C1 | H3 | 107.936 | |
N2 | C1 | H4 | 107.936 | N2 | C1 | H5 | 107.936 | |
H3 | C1 | H4 | 110.962 | H3 | C1 | H5 | 110.962 | |
H4 | C1 | H5 | 110.962 | H6 | N2 | H7 | 109.956 | |
H6 | N2 | H8 | 109.956 | H7 | N2 | H8 | 109.956 |