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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -280.355396 |
Energy at 298.15K | |
Nuclear repulsion energy | 209.957321 |
A | B | C |
---|---|---|
0.21145 | 0.21145 | 0.10573 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.304 | 0.000 |
C2 | 1.129 | -0.652 | 0.000 |
C3 | -1.129 | -0.652 | 0.000 |
N4 | 0.000 | -1.388 | 0.000 |
N5 | 1.202 | 0.694 | 0.000 |
N6 | -1.202 | 0.694 | 0.000 |
H7 | 0.000 | 2.397 | 0.000 |
H8 | 2.076 | -1.198 | 0.000 |
H9 | -2.076 | -1.198 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.2579 | 2.2579 | 2.6913 | 1.3476 | 1.3476 | 1.0932 | 3.2509 | 3.2509 | C2 | 2.2579 | 2.2579 | 1.3476 | 1.3476 | 2.6913 | 3.2509 | 1.0932 | 3.2509 | C3 | 2.2579 | 2.2579 | 1.3476 | 2.6913 | 1.3476 | 3.2509 | 3.2509 | 1.0932 | N4 | 2.6913 | 1.3476 | 1.3476 | 2.4036 | 2.4036 | 3.7845 | 2.0843 | 2.0843 | N5 | 1.3476 | 1.3476 | 2.6913 | 2.4036 | 2.4036 | 2.0843 | 2.0843 | 3.7845 | N6 | 1.3476 | 2.6913 | 1.3476 | 2.4036 | 2.4036 | 2.0843 | 3.7845 | 2.0843 | H7 | 1.0932 | 3.2509 | 3.2509 | 3.7845 | 2.0843 | 2.0843 | 4.1514 | 4.1514 | H8 | 3.2509 | 1.0932 | 3.2509 | 2.0843 | 2.0843 | 3.7845 | 4.1514 | 4.1514 | H9 | 3.2509 | 3.2509 | 1.0932 | 2.0843 | 3.7845 | 2.0843 | 4.1514 | 4.1514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N5 | C2 | 113.804 | C1 | N6 | C3 | 113.804 | |
C2 | N4 | C3 | 113.804 | N4 | C2 | N5 | 126.196 | |
N4 | C2 | H8 | 116.902 | N4 | C3 | N6 | 126.196 | |
N4 | C3 | H9 | 116.902 | N5 | C1 | N6 | 126.196 | |
N5 | C1 | H7 | 116.902 | N5 | C2 | H8 | 116.902 | |
N6 | C1 | H7 | 116.902 | N6 | C3 | H9 | 116.902 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.104 | |||
2 | C | 0.104 | |||
3 | C | 0.104 | |||
4 | N | -0.233 | |||
5 | N | -0.233 | |||
6 | N | -0.233 | |||
7 | H | 0.129 | |||
8 | H | 0.129 | |||
9 | H | 0.129 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.291 | 0.000 | 0.000 |
y | 0.000 | 8.291 | 0.000 |
z | 0.000 | 0.000 | 3.580 |
<r2> | 109.945 |
---|---|
(<r2>)1/2 | 10.485 |