Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.742566 |
Energy at 298.15K | -111.748006 |
HF Energy | -111.224259 |
Nuclear repulsion energy | 41.562333 |
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 | 3595 | 3595 | ||||
2 | A | 3502 | 3502 | ||||
3 | A | 1696 | 1696 | ||||
4 | A | 1339 | 1339 | ||||
5 | A | 1128 | 1128 | ||||
6 | A | 850 | 850 | ||||
7 | A | 424 | 424 | ||||
8 | B | 3600 | 3600 | ||||
9 | B | 3489 | 3489 | ||||
10 | B | 1684 | 1684 | ||||
11 | B | 1303 | 1303 | ||||
12 | B | 1015 | 1015 |
A | B | C |
---|---|---|
4.81752 | 0.81226 | 0.81148 |
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 | -0.223 | 1.090 | 0.840 |
H4 | 0.223 | -1.090 | 0.840 |
H5 | 0.939 | 1.014 | -0.305 |
H6 | -0.939 | -1.014 | -0.305 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4355 | 1.0143 | 2.0390 | 1.0112 | 1.9835 | N2 | 1.4355 | 2.0390 | 1.0143 | 1.9835 | 1.0112 | H3 | 1.0143 | 2.0390 | 2.2247 | 1.6336 | 2.5003 | H4 | 2.0390 | 1.0143 | 2.2247 | 2.5003 | 1.6336 | H5 | 1.0112 | 1.9835 | 1.6336 | 2.5003 | 2.7648 | H6 | 1.9835 | 1.0112 | 2.5003 | 1.6336 | 2.7648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.517 | N1 | N2 | H6 | 107.046 | |
N2 | N1 | H3 | 111.517 | N2 | N1 | H5 | 107.046 | |
H3 | N1 | H5 | 107.512 | H4 | N2 | H6 | 107.512 |