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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.628860 |
Energy at 298.15K | -111.634317 |
HF Energy | -111.220283 |
Nuclear repulsion energy | 41.402303 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3585 | 3453 | ||||
2 | A | 3478 | 3350 | ||||
3 | A | 1696 | 1634 | ||||
4 | A | 1346 | 1296 | ||||
5 | A | 1125 | 1084 | ||||
6 | A | 877 | 845 | ||||
7 | A | 428 | 412 | ||||
8 | B | 3590 | 3458 | ||||
9 | B | 3468 | 3340 | ||||
10 | B | 1668 | 1607 | ||||
11 | B | 1316 | 1268 | ||||
12 | B | 1049 | 1011 |
A | B | C |
---|---|---|
4.78316 | 0.80517 | 0.80436 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.722 | -0.077 |
N2 | 0.000 | -0.722 | -0.077 |
H3 | -0.221 | 1.094 | 0.844 |
H4 | 0.221 | -1.094 | 0.844 |
H5 | 0.943 | 1.013 | -0.304 |
H6 | -0.943 | -1.013 | -0.304 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4433 | 1.0172 | 2.0473 | 1.0133 | 1.9878 | N2 | 1.4433 | 2.0473 | 1.0172 | 1.9878 | 1.0133 | H3 | 1.0172 | 2.0473 | 2.2314 | 1.6371 | 2.5056 | H4 | 2.0473 | 1.0172 | 2.2314 | 2.5056 | 1.6371 | H5 | 1.0133 | 1.9878 | 1.6371 | 2.5056 | 2.7689 | H6 | 1.9878 | 1.0133 | 2.5056 | 1.6371 | 2.7689 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.446 | N1 | N2 | H6 | 106.720 | |
N2 | N1 | H3 | 111.446 | N2 | N1 | H5 | 106.720 | |
H3 | N1 | H5 | 107.466 | H4 | N2 | H6 | 107.466 |