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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.794963 |
Energy at 298.15K | -81.799259 |
HF Energy | -81.499035 |
Nuclear repulsion energy | 32.345437 |
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 | 3726 | 3726 | 28.30 | |||
2 | A1 | 2687 | 2687 | 96.37 | |||
3 | A1 | 1711 | 1711 | 85.76 | |||
4 | A1 | 1420 | 1420 | 62.43 | |||
5 | A1 | 1204 | 1204 | 0.38 | |||
6 | A2 | 887 | 887 | 0.00 | |||
7 | B1 | 1054 | 1054 | 44.46 | |||
8 | B1 | 622 | 622 | 234.98 | |||
9 | B2 | 3832 | 3832 | 24.56 | |||
10 | B2 | 2772 | 2772 | 168.32 | |||
11 | B2 | 1173 | 1173 | 42.58 | |||
12 | B2 | 762 | 762 | 0.01 |
A | B | C |
---|---|---|
4.69228 | 0.92155 | 0.77027 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.777 |
N2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.037 | -1.356 |
H4 | 0.000 | -1.037 | -1.356 |
H5 | 0.000 | 0.840 | 1.159 |
H6 | 0.000 | -0.840 | 1.159 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3888 | 1.1878 | 1.1878 | 2.1104 | 2.1104 | N2 | 1.3888 | 2.2240 | 2.2240 | 1.0027 | 1.0027 | H3 | 1.1878 | 2.2240 | 2.0749 | 2.5220 | 3.1381 | H4 | 1.1878 | 2.2240 | 2.0749 | 3.1381 | 2.5220 | H5 | 2.1104 | 1.0027 | 2.5220 | 3.1381 | 1.6806 | H6 | 2.1104 | 1.0027 | 3.1381 | 2.5220 | 1.6806 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.069 | B1 | N2 | H6 | 123.069 | |
N2 | B1 | H3 | 119.139 | N2 | B1 | H4 | 119.139 | |
H3 | B1 | H4 | 121.722 | H5 | N2 | H6 | 113.862 |