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 | -189.331730 |
Energy at 298.15K | |
HF Energy | -189.331730 |
Nuclear repulsion energy | 122.401473 |
A | B | C |
---|---|---|
0.54927 | 0.22444 | 0.16944 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.617 | -0.779 |
N2 | 0.000 | -0.617 | -0.779 |
C3 | 0.000 | 1.360 | 0.499 |
C4 | 0.000 | -1.360 | 0.499 |
H5 | 0.000 | 2.420 | 0.262 |
H6 | 0.000 | -2.420 | 0.262 |
H7 | -0.885 | 1.125 | 1.096 |
H8 | 0.885 | 1.125 | 1.096 |
H9 | 0.885 | -1.125 | 1.096 |
H10 | -0.885 | -1.125 | 1.096 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2335 | 1.4785 | 2.3540 | 2.0817 | 3.2098 | 2.1343 | 2.1343 | 2.7073 | 2.7073 | N2 | 1.2335 | 2.3540 | 1.4785 | 3.2098 | 2.0817 | 2.7073 | 2.7073 | 2.1343 | 2.1343 | C3 | 1.4785 | 2.3540 | 2.7203 | 1.0857 | 3.7872 | 1.0930 | 1.0930 | 2.7042 | 2.7042 | C4 | 2.3540 | 1.4785 | 2.7203 | 3.7872 | 1.0857 | 2.7042 | 2.7042 | 1.0930 | 1.0930 | H5 | 2.0817 | 3.2098 | 1.0857 | 3.7872 | 4.8393 | 1.7764 | 1.7764 | 3.7470 | 3.7470 | H6 | 3.2098 | 2.0817 | 3.7872 | 1.0857 | 4.8393 | 3.7470 | 3.7470 | 1.7764 | 1.7764 | H7 | 2.1343 | 2.7073 | 1.0930 | 2.7042 | 1.7764 | 3.7470 | 1.7697 | 2.8619 | 2.2491 | H8 | 2.1343 | 2.7073 | 1.0930 | 2.7042 | 1.7764 | 3.7470 | 1.7697 | 2.2491 | 2.8619 | H9 | 2.7073 | 2.1343 | 2.7042 | 1.0930 | 3.7470 | 1.7764 | 2.8619 | 2.2491 | 1.7697 | H10 | 2.7073 | 2.1343 | 2.7042 | 1.0930 | 3.7470 | 1.7764 | 2.2491 | 2.8619 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 120.187 | N1 | C3 | H5 | 107.567 | |
N1 | C3 | H7 | 111.317 | N1 | C3 | H8 | 111.317 | |
N2 | N1 | C3 | 120.187 | N2 | C4 | H6 | 107.567 | |
N2 | C4 | H9 | 111.317 | N2 | C4 | H10 | 111.317 | |
H5 | C3 | H7 | 109.247 | H5 | C3 | H8 | 109.247 | |
H6 | C4 | H9 | 109.247 | H6 | C4 | H10 | 109.247 | |
H7 | C3 | H8 | 108.115 | H9 | C4 | H10 | 108.115 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.102 | |||
2 | N | -0.102 | |||
3 | C | -0.200 | |||
4 | C | -0.200 | |||
5 | H | 0.115 | |||
6 | H | 0.115 | |||
7 | H | 0.093 | |||
8 | H | 0.093 | |||
9 | H | 0.093 | |||
10 | H | 0.093 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 3.100 | 3.100 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.647 | 0.000 | 0.000 |
y | 0.000 | 7.825 | 0.000 |
z | 0.000 | 0.000 | 5.614 |
<r2> | 79.982 |
---|---|
(<r2>)1/2 | 8.943 |