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 | -189.311369 |
Energy at 298.15K | |
HF Energy | -189.311369 |
Nuclear repulsion energy | 122.067725 |
A | B | C |
---|---|---|
0.54131 | 0.22506 | 0.16910 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.621 | -0.785 |
N2 | 0.000 | -0.621 | -0.785 |
C3 | 0.000 | 1.356 | 0.504 |
C4 | 0.000 | -1.356 | 0.504 |
H5 | 0.000 | 2.419 | 0.272 |
H6 | 0.000 | -2.419 | 0.272 |
H7 | -0.888 | 1.114 | 1.099 |
H8 | 0.888 | 1.114 | 1.099 |
H9 | 0.888 | -1.114 | 1.099 |
H10 | -0.888 | -1.114 | 1.099 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2413 | 1.4842 | 2.3600 | 2.0857 | 3.2180 | 2.1407 | 2.1407 | 2.7109 | 2.7109 | N2 | 1.2413 | 2.3600 | 1.4842 | 3.2180 | 2.0857 | 2.7109 | 2.7109 | 2.1407 | 2.1407 | C3 | 1.4842 | 2.3600 | 2.7123 | 1.0878 | 3.7821 | 1.0960 | 1.0960 | 2.6917 | 2.6917 | C4 | 2.3600 | 1.4842 | 2.7123 | 3.7821 | 1.0878 | 2.6917 | 2.6917 | 1.0960 | 1.0960 | H5 | 2.0857 | 3.2180 | 1.0878 | 3.7821 | 4.8377 | 1.7820 | 1.7820 | 3.7358 | 3.7358 | H6 | 3.2180 | 2.0857 | 3.7821 | 1.0878 | 4.8377 | 3.7358 | 3.7358 | 1.7820 | 1.7820 | H7 | 2.1407 | 2.7109 | 1.0960 | 2.6917 | 1.7820 | 3.7358 | 1.7760 | 2.8496 | 2.2285 | H8 | 2.1407 | 2.7109 | 1.0960 | 2.6917 | 1.7820 | 3.7358 | 1.7760 | 2.2285 | 2.8496 | H9 | 2.7109 | 2.1407 | 2.6917 | 1.0960 | 3.7358 | 1.7820 | 2.8496 | 2.2285 | 1.7760 | H10 | 2.7109 | 2.1407 | 2.6917 | 1.0960 | 3.7358 | 1.7820 | 2.2285 | 2.8496 | 1.7760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.706 | N1 | C3 | H5 | 107.371 | |
N1 | C3 | H7 | 111.242 | N1 | C3 | H8 | 111.242 | |
N2 | N1 | C3 | 119.706 | N2 | C4 | H6 | 107.371 | |
N2 | C4 | H9 | 111.242 | N2 | C4 | H10 | 111.242 | |
H5 | C3 | H7 | 109.365 | H5 | C3 | H8 | 109.365 | |
H6 | C4 | H9 | 109.365 | H6 | C4 | H10 | 109.365 | |
H7 | C3 | H8 | 108.229 | H9 | C4 | H10 | 108.229 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.118 | |||
2 | N | -0.118 | |||
3 | C | -0.564 | |||
4 | C | -0.564 | |||
5 | H | 0.234 | |||
6 | H | 0.234 | |||
7 | H | 0.224 | |||
8 | H | 0.224 | |||
9 | H | 0.224 | |||
10 | H | 0.224 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 3.414 | 3.414 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.201 | 0.000 | 0.000 |
y | 0.000 | 7.408 | 0.000 |
z | 0.000 | 0.000 | 5.129 |
<r2> | 80.003 |
---|---|
(<r2>)1/2 | 8.944 |