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 | -81.919285 |
Energy at 298.15K | -81.923576 |
HF Energy | -81.526747 |
Nuclear repulsion energy | 32.349975 |
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 | 3632 | 3479 | ||||
2 | A1 | 2597 | 2488 | ||||
3 | A1 | 1661 | 1591 | ||||
4 | A1 | 1381 | 1323 | ||||
5 | A1 | 1171 | 1122 | ||||
6 | A2 | 874 | 837 | ||||
7 | B1 | 1022 | 979 | ||||
8 | B1 | 641 | 614 | ||||
9 | B2 | 3723 | 3566 | ||||
10 | B2 | 2679 | 2566 | ||||
11 | B2 | 1148 | 1100 | ||||
12 | B2 | 739 | 708 |
A | B | C |
---|---|---|
4.67476 | 0.92344 | 0.77112 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.778 |
N2 | 0.000 | 0.000 | 0.610 |
H3 | 0.000 | 1.041 | -1.351 |
H4 | 0.000 | -1.041 | -1.351 |
H5 | 0.000 | 0.839 | 1.160 |
H6 | 0.000 | -0.839 | 1.160 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3878 | 1.1887 | 1.1887 | 2.1116 | 2.1116 | N2 | 1.3878 | 2.2203 | 2.2203 | 1.0034 | 1.0034 | H3 | 1.1887 | 2.2203 | 2.0827 | 2.5188 | 3.1370 | H4 | 1.1887 | 2.2203 | 2.0827 | 3.1370 | 2.5188 | H5 | 2.1116 | 1.0034 | 2.5188 | 3.1370 | 1.6788 | H6 | 2.1116 | 1.0034 | 3.1370 | 2.5188 | 1.6788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.221 | B1 | N2 | H6 | 123.221 | |
N2 | B1 | H3 | 118.829 | N2 | B1 | H4 | 118.829 | |
H3 | B1 | H4 | 122.342 | H5 | N2 | H6 | 113.558 |