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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2=FULL/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3154 |
0.5931 |
0.0367 |
|
0.6290 |
0.2359 |
0.0367 |
| C2 |
-0.3154 |
-0.5931 |
0.0367 |
|
-0.6290 |
-0.2359 |
0.0367 |
| N3 |
-0.3154 |
1.8515 |
-0.1141 |
|
1.7950 |
-0.5526 |
-0.1141 |
| N4 |
0.3154 |
-1.8515 |
-0.1141 |
|
-1.7950 |
0.5526 |
-0.1141 |
| H5 |
1.4033 |
0.6328 |
0.0353 |
|
0.8093 |
1.3095 |
0.0353 |
| H6 |
-1.4033 |
-0.6328 |
0.0353 |
|
-0.8093 |
-1.3095 |
0.0353 |
| H7 |
-1.3231 |
1.7645 |
-0.0514 |
|
1.5782 |
-1.5406 |
-0.0514 |
| H8 |
1.3231 |
-1.7645 |
-0.0514 |
|
-1.5782 |
1.5406 |
-0.0514 |
| H9 |
-0.0080 |
2.5066 |
0.5947 |
|
2.4845 |
-0.3327 |
0.5947 |
| H10 |
0.0080 |
-2.5066 |
0.5947 |
|
-2.4845 |
0.3327 |
0.5947 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3436 |
1.4157 |
2.4493 |
1.0886 |
2.1111 |
2.0161 |
2.5655 |
2.0193 |
3.1645 |
| C2 |
1.3436 |
| 2.4493 |
1.4157 |
2.1111 |
1.0886 |
2.5655 |
2.0161 |
3.1645 |
2.0193 |
| N3 |
1.4157 |
2.4493 |
| 3.7563 |
2.1122 |
2.7162 |
1.0134 |
3.9704 |
1.0130 |
4.4272 |
| N4 |
2.4493 |
1.4157 |
3.7563 |
| 2.7162 |
2.1122 |
3.9704 |
1.0134 |
4.4272 |
1.0130 |
| H5 |
1.0886 |
2.1111 |
2.1122 |
2.7162 |
| 3.0787 |
2.9533 |
2.4002 |
2.4116 |
3.4808 |
| H6 |
2.1111 |
1.0886 |
2.7162 |
2.1122 |
3.0787 |
| 2.4002 |
2.9533 |
3.4808 |
2.4116 |
| H7 |
2.0161 |
2.5655 |
1.0134 |
3.9704 |
2.9533 |
2.4002 |
| 4.4110 |
1.6425 |
4.5202 |
| H8 |
2.5655 |
2.0161 |
3.9704 |
1.0134 |
2.4002 |
2.9533 |
4.4110 |
| 4.5202 |
1.6425 |
| H9 |
2.0193 |
3.1645 |
1.0130 |
4.4272 |
2.4116 |
3.4808 |
1.6425 |
4.5202 |
| 5.0133 |
| H10 |
3.1645 |
2.0193 |
4.4272 |
1.0130 |
3.4808 |
2.4116 |
4.5202 |
1.6425 |
5.0133 |
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Maximum atom distance is 5.0133Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.141 |
|
C2 |
C1 |
N3 |
125.141 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.092 |
|
C1 |
N3 |
H7 |
111.113 |
|
C1 |
N3 |
H9 |
111.413 |
|
C2 |
C1 |
H5 |
120.092 |
|
C2 |
N4 |
H8 |
111.113 |
|
C2 |
N4 |
H10 |
111.413 |
|
N3 |
C1 |
H5 |
114.379 |
|
N4 |
C2 |
H6 |
114.379 |
|
H7 |
N3 |
H9 |
108.296 |
|
H8 |
N4 |
H10 |
108.296 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.