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 | -111.578336 |
Energy at 298.15K | -111.583822 |
HF Energy | -111.198438 |
Nuclear repulsion energy | 41.458214 |
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 | 3586 | 3439 | ||||
2 | A | 3475 | 3333 | ||||
3 | A | 1765 | 1693 | ||||
4 | A | 1389 | 1332 | ||||
5 | A | 1158 | 1111 | ||||
6 | A | 904 | 866 | ||||
7 | A | 442 | 423 | ||||
8 | B | 3592 | 3445 | ||||
9 | B | 3463 | 3321 | ||||
10 | B | 1749 | 1677 | ||||
11 | B | 1341 | 1286 | ||||
12 | B | 1089 | 1044 |
A | B | C |
---|---|---|
4.76863 | 0.80939 | 0.80779 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.720 | -0.078 |
N2 | 0.000 | -0.720 | -0.078 |
H3 | -0.225 | 1.090 | 0.843 |
H4 | 0.225 | -1.090 | 0.843 |
H5 | 0.946 | 1.007 | -0.300 |
H6 | -0.946 | -1.007 | -0.300 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4403 | 1.0177 | 2.0434 | 1.0132 | 1.9817 | N2 | 1.4403 | 2.0434 | 1.0177 | 1.9817 | 1.0132 | H3 | 1.0177 | 2.0434 | 2.2262 | 1.6387 | 2.4947 | H4 | 2.0434 | 1.0177 | 2.2262 | 2.4947 | 1.6387 | H5 | 1.0132 | 1.9817 | 1.6387 | 2.4947 | 2.7633 | H6 | 1.9817 | 1.0132 | 2.4947 | 1.6387 | 2.7633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.314 | N1 | N2 | H6 | 106.447 | |
N2 | N1 | H3 | 111.314 | N2 | N1 | H5 | 106.447 | |
H3 | N1 | H5 | 107.587 | H4 | N2 | H6 | 107.587 |
Electronic state