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 | -189.029926 |
Energy at 298.15K | |
HF Energy | -189.029926 |
Nuclear repulsion energy | 121.299022 |
A | B | C |
---|---|---|
0.53644 | 0.22269 | 0.16750 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.626 | -0.788 |
N2 | 0.000 | -0.626 | -0.788 |
C3 | 0.000 | 1.361 | 0.503 |
C4 | 0.000 | -1.361 | 0.503 |
H5 | 0.000 | 2.442 | 0.277 |
H6 | 0.000 | -2.442 | 0.277 |
H7 | -0.897 | 1.114 | 1.113 |
H8 | 0.897 | 1.114 | 1.113 |
H9 | 0.897 | -1.114 | 1.113 |
H10 | -0.897 | -1.114 | 1.113 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2521 | 1.4854 | 2.3695 | 2.1056 | 3.2480 | 2.1578 | 2.1578 | 2.7285 | 2.7285 | N2 | 1.2521 | 2.3695 | 1.4854 | 3.2480 | 2.1056 | 2.7285 | 2.7285 | 2.1578 | 2.1578 | C3 | 1.4854 | 2.3695 | 2.7221 | 1.1044 | 3.8100 | 1.1125 | 1.1125 | 2.7020 | 2.7020 | C4 | 2.3695 | 1.4854 | 2.7221 | 3.8100 | 1.1044 | 2.7020 | 2.7020 | 1.1125 | 1.1125 | H5 | 2.1056 | 3.2480 | 1.1044 | 3.8100 | 4.8845 | 1.8076 | 1.8076 | 3.7612 | 3.7612 | H6 | 3.2480 | 2.1056 | 3.8100 | 1.1044 | 4.8845 | 3.7612 | 3.7612 | 1.8076 | 1.8076 | H7 | 2.1578 | 2.7285 | 1.1125 | 2.7020 | 1.8076 | 3.7612 | 1.7932 | 2.8595 | 2.2273 | H8 | 2.1578 | 2.7285 | 1.1125 | 2.7020 | 1.8076 | 3.7612 | 1.7932 | 2.2273 | 2.8595 | H9 | 2.7285 | 2.1578 | 2.7020 | 1.1125 | 3.7612 | 1.8076 | 2.8595 | 2.2273 | 1.7932 | H10 | 2.7285 | 2.1578 | 2.7020 | 1.1125 | 3.7612 | 1.8076 | 2.2273 | 2.8595 | 1.7932 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.659 | N1 | C3 | H5 | 107.883 | |
N1 | C3 | H7 | 111.513 | N1 | C3 | H8 | 111.513 | |
N2 | N1 | C3 | 119.659 | N2 | C4 | H6 | 107.883 | |
N2 | C4 | H9 | 111.513 | N2 | C4 | H10 | 111.513 | |
H5 | C3 | H7 | 109.249 | H5 | C3 | H8 | 109.249 | |
H6 | C4 | H9 | 109.249 | H6 | C4 | H10 | 109.249 | |
H7 | C3 | H8 | 107.403 | H9 | C4 | H10 | 107.403 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.135 | |||
2 | N | -0.135 | |||
3 | C | -0.010 | |||
4 | C | -0.010 | |||
5 | H | 0.049 | |||
6 | H | 0.049 | |||
7 | H | 0.048 | |||
8 | H | 0.048 | |||
9 | H | 0.048 | |||
10 | H | 0.048 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 2.927 | 2.927 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.229 | 0.000 | 0.000 |
y | 0.000 | 7.618 | 0.000 |
z | 0.000 | 0.000 | 5.166 |
<r2> | 80.604 |
---|---|
(<r2>)1/2 | 8.978 |