Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.818266 |
Energy at 298.15K | -81.822507 |
HF Energy | -81.505027 |
Nuclear repulsion energy | 31.934708 |
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 | 3580 | 3580 | ||||
2 | A1 | 2569 | 2569 | ||||
3 | A1 | 1640 | 1640 | ||||
4 | A1 | 1333 | 1333 | ||||
5 | A1 | 1138 | 1138 | ||||
6 | A2 | 850 | 850 | ||||
7 | B1 | 1002 | 1002 | ||||
8 | B1 | 594 | 594 | ||||
9 | B2 | 3691 | 3691 | ||||
10 | B2 | 2649 | 2649 | ||||
11 | B2 | 1122 | 1122 | ||||
12 | B2 | 723 | 723 |
A | B | C |
---|---|---|
4.53662 | 0.90021 | 0.75115 |
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 | 1.059 | -1.367 |
H4 | 0.000 | -1.059 | -1.367 |
H5 | 0.000 | 0.850 | 1.172 |
H6 | 0.000 | -0.850 | 1.172 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4067 | 1.2069 | 1.2069 | 2.1366 | 2.1366 | N2 | 1.4067 | 2.2502 | 2.2502 | 1.0141 | 1.0141 | H3 | 1.2069 | 2.2502 | 2.1182 | 2.5478 | 3.1765 | H4 | 1.2069 | 2.2502 | 2.1182 | 3.1765 | 2.5478 | H5 | 2.1366 | 1.0141 | 2.5478 | 3.1765 | 1.6992 | H6 | 2.1366 | 1.0141 | 3.1765 | 2.5478 | 1.6992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.095 | B1 | N2 | H6 | 123.095 | |
N2 | B1 | H3 | 118.652 | N2 | B1 | H4 | 118.652 | |
H3 | B1 | H4 | 122.695 | H5 | N2 | H6 | 113.809 |