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 | -96.171819 |
Energy at 298.15K | -96.178972 |
HF Energy | -95.722331 |
Nuclear repulsion energy | 47.598482 |
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 | 3091 | 3091 | 54.57 | |||
2 | A1 | 2914 | 2914 | 2.74 | |||
3 | A1 | 1398 | 1398 | 28.87 | |||
4 | A1 | 1297 | 1297 | 280.26 | |||
5 | A1 | 936 | 936 | 39.31 | |||
6 | A2 | 300 | 300 | 0.00 | |||
7 | E | 3188 | 3188 | 0.68 | |||
7 | E | 3188 | 3188 | 0.68 | |||
8 | E | 2631 | 2631 | 3674.71 | |||
8 | E | 2631 | 2631 | 3674.71 | |||
9 | E | 1514 | 1514 | 0.81 | |||
9 | E | 1514 | 1514 | 0.81 | |||
10 | E | 1443 | 1443 | 42.80 | |||
10 | E | 1443 | 1443 | 42.80 | |||
11 | E | 1237 | 1237 | 15.39 | |||
11 | E | 1237 | 1237 | 15.40 | |||
12 | E | 878 | 878 | 117.07 | |||
12 | E | 878 | 878 | 117.06 |
A | B | C |
---|---|---|
2.75040 | 0.67368 | 0.67368 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.797 |
N2 | 0.000 | 0.000 | 0.704 |
H3 | 0.000 | -1.033 | -1.131 |
H4 | -0.895 | 0.516 | -1.131 |
H5 | 0.895 | 0.516 | -1.131 |
H6 | 0.000 | 0.980 | 1.082 |
H7 | -0.849 | -0.490 | 1.082 |
H8 | 0.849 | -0.490 | 1.082 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5005 | 1.0858 | 1.0858 | 1.0858 | 2.1186 | 2.1186 | 2.1186 | N2 | 1.5005 | 2.1058 | 2.1058 | 2.1058 | 1.0502 | 1.0502 | 1.0502 | H3 | 1.0858 | 2.1058 | 1.7892 | 1.7892 | 2.9914 | 2.4315 | 2.4315 | H4 | 1.0858 | 2.1058 | 1.7892 | 1.7892 | 2.4315 | 2.4315 | 2.9914 | H5 | 1.0858 | 2.1058 | 1.7892 | 1.7892 | 2.4315 | 2.9914 | 2.4315 | H6 | 2.1186 | 1.0502 | 2.9914 | 2.4315 | 2.4315 | 1.6971 | 1.6971 | H7 | 2.1186 | 1.0502 | 2.4315 | 2.4315 | 2.9914 | 1.6971 | 1.6971 | H8 | 2.1186 | 1.0502 | 2.4315 | 2.9914 | 2.4315 | 1.6971 | 1.6971 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.092 | C1 | N2 | H7 | 111.092 | |
C1 | N2 | H8 | 111.092 | N2 | C1 | H3 | 107.943 | |
N2 | C1 | H4 | 107.943 | N2 | C1 | H5 | 107.943 | |
H3 | C1 | H4 | 110.955 | H3 | C1 | H5 | 110.955 | |
H4 | C1 | H5 | 110.955 | H6 | N2 | H7 | 107.803 | |
H6 | N2 | H8 | 107.803 | H7 | N2 | H8 | 107.803 |