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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 | no |
hartrees | |
---|---|
Energy at 0K | -55.849558 |
Energy at 298.15K | |
HF Energy | -55.849558 |
Nuclear repulsion energy | 9.471475 |
A | B | C |
---|---|---|
4.74932 | 0.17530 | 0.17230 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.203 | -0.805 | 0.078 |
N2 | -1.625 | 0.000 | -0.079 |
N3 | 1.625 | -0.000 | 0.079 |
H4 | -2.203 | 0.805 | 0.078 |
H5 | -0.903 | 0.000 | 0.619 |
H6 | 2.203 | 0.805 | -0.078 |
H7 | 2.203 | -0.805 | -0.078 |
H8 | 0.903 | -0.000 | -0.619 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0028 | 3.9118 | 1.6096 | 1.6216 | 4.6927 | 4.4082 | 3.2830 | N2 | 1.0028 | 3.2546 | 1.0028 | 1.0045 | 3.9117 | 3.9118 | 2.5854 | N3 | 3.9118 | 3.2546 | 3.9118 | 2.5857 | 1.0028 | 1.0028 | 1.0045 | H4 | 1.6096 | 1.0028 | 3.9118 | 1.6216 | 4.4081 | 4.6929 | 3.2831 | H5 | 1.6216 | 1.0045 | 2.5857 | 1.6216 | 3.2833 | 3.2834 | 2.1899 | H6 | 4.6927 | 3.9117 | 1.0028 | 4.4081 | 3.2833 | 1.6096 | 1.6216 | H7 | 4.4082 | 3.9118 | 1.0028 | 4.6929 | 3.2834 | 1.6096 | 1.6216 | H8 | 3.2830 | 2.5854 | 1.0045 | 3.2831 | 2.1899 | 1.6216 | 1.6216 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 106.749 | H1 | N2 | H5 | 107.768 | |
H1 | H3 | N6 | 136.748 | H1 | H3 | H7 | 113.470 | |
H1 | H3 | H8 | 45.250 | N2 | H1 | H3 | 43.244 | |
H4 | N2 | H5 | 107.769 | N6 | H3 | H7 | 106.749 | |
N6 | H3 | H8 | 107.767 | H7 | H3 | H8 | 107.769 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.000 | |||
2 | N | 0.000 | |||
3 | N | -0.624 | |||
4 | H | 0.000 | |||
5 | H | -0.122 | |||
6 | H | 0.375 | |||
7 | H | 0.372 | |||
8 | H | 0.000 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.001 | 0.001 | 0.001 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.660 | -0.000 | -3.077 |
y | -0.000 | 1.309 | 0.000 |
z | -3.077 | 0.000 | 1.254 |
<r2> | 69.235 |
---|---|
(<r2>)1/2 | 8.321 |