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 | -111.745748 |
Energy at 298.15K | -111.751184 |
HF Energy | -111.227705 |
Nuclear repulsion energy | 41.583232 |
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 | 3583 | 3453 | ||||
2 | A | 3502 | 3375 | ||||
3 | A | 1694 | 1633 | ||||
4 | A | 1345 | 1296 | ||||
5 | A | 1119 | 1078 | ||||
6 | A | 837 | 806 | ||||
7 | A | 423 | 408 | ||||
8 | B | 3589 | 3459 | ||||
9 | B | 3490 | 3363 | ||||
10 | B | 1681 | 1620 | ||||
11 | B | 1308 | 1260 | ||||
12 | B | 1012 | 975 |
A | B | C |
---|---|---|
4.82648 | 0.81255 | 0.81156 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.718 | -0.077 |
N2 | 0.000 | -0.718 | -0.077 |
H3 | -0.224 | 1.088 | 0.839 |
H4 | 0.224 | -1.088 | 0.839 |
H5 | 0.939 | 1.013 | -0.303 |
H6 | -0.939 | -1.013 | -0.303 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4361 | 1.0129 | 2.0372 | 1.0097 | 1.9824 | N2 | 1.4361 | 2.0372 | 1.0129 | 1.9824 | 1.0097 | H3 | 1.0129 | 2.0372 | 2.2213 | 1.6316 | 2.4959 | H4 | 2.0372 | 1.0129 | 2.2213 | 2.4959 | 1.6316 | H5 | 1.0097 | 1.9824 | 1.6316 | 2.4959 | 2.7626 | H6 | 1.9824 | 1.0097 | 2.4959 | 1.6316 | 2.7626 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.412 | N1 | N2 | H6 | 106.997 | |
N2 | N1 | H3 | 111.412 | N2 | N1 | H5 | 106.997 | |
H3 | N1 | H5 | 107.547 | H4 | N2 | H6 | 107.547 |