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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.338475 |
Energy at 298.15K | |
HF Energy | -189.338475 |
Nuclear repulsion energy | 122.385518 |
A | B | C |
---|---|---|
0.54294 | 0.22677 | 0.17019 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.619 | -0.784 |
N2 | 0.000 | -0.619 | -0.784 |
C3 | 0.000 | 1.351 | 0.503 |
C4 | 0.000 | -1.351 | 0.503 |
H5 | 0.000 | 2.414 | 0.276 |
H6 | 0.000 | -2.414 | 0.276 |
H7 | -0.886 | 1.104 | 1.096 |
H8 | 0.886 | 1.104 | 1.096 |
H9 | 0.886 | -1.104 | 1.096 |
H10 | -0.886 | -1.104 | 1.096 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2380 | 1.4807 | 2.3531 | 2.0842 | 3.2125 | 2.1347 | 2.1347 | 2.7001 | 2.7001 | N2 | 1.2380 | 2.3531 | 1.4807 | 3.2125 | 2.0842 | 2.7001 | 2.7001 | 2.1347 | 2.1347 | C3 | 1.4807 | 2.3531 | 2.7013 | 1.0870 | 3.7711 | 1.0947 | 1.0947 | 2.6763 | 2.6763 | C4 | 2.3531 | 1.4807 | 2.7013 | 3.7711 | 1.0870 | 2.6763 | 2.6763 | 1.0947 | 1.0947 | H5 | 2.0842 | 3.2125 | 1.0870 | 3.7711 | 4.8272 | 1.7816 | 1.7816 | 3.7191 | 3.7191 | H6 | 3.2125 | 2.0842 | 3.7711 | 1.0870 | 4.8272 | 3.7191 | 3.7191 | 1.7816 | 1.7816 | H7 | 2.1347 | 2.7001 | 1.0947 | 2.6763 | 1.7816 | 3.7191 | 1.7728 | 2.8315 | 2.2079 | H8 | 2.1347 | 2.7001 | 1.0947 | 2.6763 | 1.7816 | 3.7191 | 1.7728 | 2.2079 | 2.8315 | H9 | 2.7001 | 2.1347 | 2.6763 | 1.0947 | 3.7191 | 1.7816 | 2.8315 | 2.2079 | 1.7728 | H10 | 2.7001 | 2.1347 | 2.6763 | 1.0947 | 3.7191 | 1.7816 | 2.2079 | 2.8315 | 1.7728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.611 | N1 | C3 | H5 | 107.536 | |
N1 | C3 | H7 | 111.080 | N1 | C3 | H8 | 111.080 | |
N2 | N1 | C3 | 119.611 | N2 | C4 | H6 | 107.536 | |
N2 | C4 | H9 | 111.080 | N2 | C4 | H10 | 111.080 | |
H5 | C3 | H7 | 109.497 | H5 | C3 | H8 | 109.497 | |
H6 | C4 | H9 | 109.497 | H6 | C4 | H10 | 109.497 | |
H7 | C3 | H8 | 108.137 | H9 | C4 | H10 | 108.137 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.107 | |||
2 | N | -0.107 | |||
3 | C | -0.137 | |||
4 | C | -0.137 | |||
5 | H | 0.095 | |||
6 | H | 0.095 | |||
7 | H | 0.074 | |||
8 | H | 0.074 | |||
9 | H | 0.074 | |||
10 | H | 0.074 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.332 | 3.332 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.635 | 0.000 | 0.000 |
y | 0.000 | 7.861 | 0.000 |
z | 0.000 | 0.000 | 5.677 |
<r2> | 79.536 |
---|---|
(<r2>)1/2 | 8.918 |