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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.021123 |
Energy at 298.15K | |
HF Energy | -189.021123 |
Nuclear repulsion energy | 121.256442 |
A | B | C |
---|---|---|
0.53676 | 0.22186 | 0.16699 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.627 | -0.788 |
N2 | 0.000 | -0.627 | -0.788 |
C3 | 0.000 | 1.365 | 0.504 |
C4 | 0.000 | -1.365 | 0.504 |
H5 | 0.000 | 2.440 | 0.275 |
H6 | 0.000 | -2.440 | 0.275 |
H7 | -0.894 | 1.121 | 1.109 |
H8 | 0.894 | 1.121 | 1.109 |
H9 | 0.894 | -1.121 | 1.109 |
H10 | -0.894 | -1.121 | 1.109 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2539 | 1.4879 | 2.3741 | 2.1015 | 3.2456 | 2.1548 | 2.1548 | 2.7302 | 2.7302 | N2 | 1.2539 | 2.3741 | 1.4879 | 3.2456 | 2.1015 | 2.7302 | 2.7302 | 2.1548 | 2.1548 | C3 | 1.4879 | 2.3741 | 2.7293 | 1.0990 | 3.8111 | 1.1067 | 1.1067 | 2.7098 | 2.7098 | C4 | 2.3741 | 1.4879 | 2.7293 | 3.8111 | 1.0990 | 2.7098 | 2.7098 | 1.1067 | 1.1067 | H5 | 2.1015 | 3.2456 | 1.0990 | 3.8111 | 4.8791 | 1.7982 | 1.7982 | 3.7644 | 3.7644 | H6 | 3.2456 | 2.1015 | 3.8111 | 1.0990 | 4.8791 | 3.7644 | 3.7644 | 1.7982 | 1.7982 | H7 | 2.1548 | 2.7302 | 1.1067 | 2.7098 | 1.7982 | 3.7644 | 1.7878 | 2.8673 | 2.2417 | H8 | 2.1548 | 2.7302 | 1.1067 | 2.7098 | 1.7982 | 3.7644 | 1.7878 | 2.2417 | 2.8673 | H9 | 2.7302 | 2.1548 | 2.7098 | 1.1067 | 3.7644 | 1.7982 | 2.8673 | 2.2417 | 1.7878 | H10 | 2.7302 | 2.1548 | 2.7098 | 1.1067 | 3.7644 | 1.7982 | 2.2417 | 2.8673 | 1.7878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.722 | N1 | C3 | H5 | 107.703 | |
N1 | C3 | H7 | 111.452 | N1 | C3 | H8 | 111.452 | |
N2 | N1 | C3 | 119.722 | N2 | C4 | H6 | 107.703 | |
N2 | C4 | H9 | 111.452 | N2 | C4 | H10 | 111.452 | |
H5 | C3 | H7 | 109.229 | H5 | C3 | H8 | 109.229 | |
H6 | C4 | H9 | 109.229 | H6 | C4 | H10 | 109.229 | |
H7 | C3 | H8 | 107.743 | H9 | C4 | H10 | 107.743 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.142 | |||
2 | N | -0.142 | |||
3 | C | -0.404 | |||
4 | C | -0.404 | |||
5 | H | 0.190 | |||
6 | H | 0.190 | |||
7 | H | 0.178 | |||
8 | H | 0.178 | |||
9 | H | 0.178 | |||
10 | H | 0.178 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 3.126 | 3.126 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.017 | 0.000 | 0.000 |
y | 0.000 | 7.239 | 0.000 |
z | 0.000 | 0.000 | 4.919 |
<r2> | 80.680 |
---|---|
(<r2>)1/2 | 8.982 |