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 | -111.575538 |
Energy at 298.15K | -111.580961 |
HF Energy | -111.184525 |
Nuclear repulsion energy | 41.208039 |
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 | 3535 | 3405 | ||||
2 | A | 3435 | 3308 | ||||
3 | A | 1687 | 1624 | ||||
4 | A | 1367 | 1316 | ||||
5 | A | 1135 | 1093 | ||||
6 | A | 879 | 846 | ||||
7 | A | 384 | 370 | ||||
8 | B | 3542 | 3412 | ||||
9 | B | 3417 | 3291 | ||||
10 | B | 1672 | 1611 | ||||
11 | B | 1324 | 1275 | ||||
12 | B | 1086 | 1046 |
A | B | C |
---|---|---|
4.63789 | 0.80492 | 0.80156 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.724 | -0.085 |
N2 | 0.000 | -0.724 | -0.085 |
H3 | -0.208 | 1.080 | 0.856 |
H4 | 0.208 | -1.080 | 0.856 |
H5 | 0.972 | 0.996 | -0.258 |
H6 | -0.972 | -0.996 | -0.258 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4484 | 1.0281 | 2.0459 | 1.0240 | 1.9833 | N2 | 1.4484 | 2.0459 | 1.0281 | 1.9833 | 1.0240 | H3 | 1.0281 | 2.0459 | 2.1998 | 1.6256 | 2.4771 | H4 | 2.0459 | 1.0281 | 2.1998 | 2.4771 | 1.6256 | H5 | 1.0240 | 1.9833 | 1.6256 | 2.4771 | 2.7832 | H6 | 1.9833 | 1.0240 | 2.4771 | 1.6256 | 2.7832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 110.249 | N1 | N2 | H6 | 105.379 | |
N2 | N1 | H3 | 110.249 | N2 | N1 | H5 | 105.379 | |
H3 | N1 | H5 | 104.773 | H4 | N2 | H6 | 104.773 |