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 | -81.818508 |
Energy at 298.15K | -81.822741 |
HF Energy | -81.504525 |
Nuclear repulsion energy | 31.919140 |
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 | 3578 | 3499 | ||||
2 | A1 | 2565 | 2508 | ||||
3 | A1 | 1641 | 1605 | ||||
4 | A1 | 1331 | 1302 | ||||
5 | A1 | 1137 | 1111 | ||||
6 | A2 | 844 | 825 | ||||
7 | B1 | 997 | 975 | ||||
8 | B1 | 589 | 576 | ||||
9 | B2 | 3686 | 3605 | ||||
10 | B2 | 2644 | 2586 | ||||
11 | B2 | 1126 | 1101 | ||||
12 | B2 | 722 | 706 |
A | B | C |
---|---|---|
4.52736 | 0.89963 | 0.75050 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.788 |
N2 | 0.000 | 0.000 | 0.619 |
H3 | 0.000 | 1.061 | -1.368 |
H4 | 0.000 | -1.061 | -1.368 |
H5 | 0.000 | 0.850 | 1.173 |
H6 | 0.000 | -0.850 | 1.173 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4071 | 1.2084 | 1.2084 | 2.1372 | 2.1372 | N2 | 1.4071 | 2.2517 | 2.2517 | 1.0145 | 1.0145 | H3 | 1.2084 | 2.2517 | 2.1211 | 2.5488 | 3.1784 | H4 | 1.2084 | 2.2517 | 2.1211 | 3.1784 | 2.5488 | H5 | 2.1372 | 1.0145 | 2.5488 | 3.1784 | 1.7000 | H6 | 2.1372 | 1.0145 | 3.1784 | 2.5488 | 1.7000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.084 | B1 | N2 | H6 | 123.084 | |
N2 | B1 | H3 | 118.640 | N2 | B1 | H4 | 118.640 | |
H3 | B1 | H4 | 122.719 | H5 | N2 | H6 | 113.832 |