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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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=
B2PLYP/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3138 |
0.5924 |
0.0366 |
|
0.5470 |
0.3876 |
0.0366 |
| C2 |
-0.3138 |
-0.5924 |
0.0366 |
|
-0.5470 |
-0.3876 |
0.0366 |
| N3 |
-0.3138 |
1.8540 |
-0.1127 |
|
1.8790 |
-0.0721 |
-0.1127 |
| N4 |
0.3138 |
-1.8540 |
-0.1127 |
|
-1.8790 |
0.0721 |
-0.1127 |
| H5 |
1.4010 |
0.6394 |
0.0373 |
|
0.4534 |
1.4718 |
0.0373 |
| H6 |
-1.4010 |
-0.6394 |
0.0373 |
|
-0.4534 |
-1.4718 |
0.0373 |
| H7 |
-1.3256 |
1.7770 |
-0.0636 |
|
1.9331 |
-1.0853 |
-0.0636 |
| H8 |
1.3256 |
-1.7770 |
-0.0636 |
|
-1.9331 |
1.0853 |
-0.0636 |
| H9 |
-0.0089 |
2.5158 |
0.5955 |
|
2.4960 |
0.3156 |
0.5955 |
| H10 |
0.0089 |
-2.5158 |
0.5955 |
|
-2.4960 |
-0.3156 |
0.5955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3408 |
1.4169 |
2.4510 |
1.0882 |
2.1114 |
2.0250 |
2.5783 |
2.0288 |
3.1728 |
| C2 |
1.3408 |
| 2.4510 |
1.4169 |
2.1114 |
1.0882 |
2.5783 |
2.0250 |
3.1728 |
2.0288 |
| N3 |
1.4169 |
2.4510 |
| 3.7607 |
2.1067 |
2.7243 |
1.0159 |
3.9842 |
1.0161 |
4.4386 |
| N4 |
2.4510 |
1.4169 |
3.7607 |
| 2.7243 |
2.1067 |
3.9842 |
1.0159 |
4.4386 |
1.0161 |
| H5 |
1.0882 |
2.1114 |
2.1067 |
2.7243 |
| 3.0801 |
2.9561 |
2.4197 |
2.4125 |
3.4936 |
| H6 |
2.1114 |
1.0882 |
2.7243 |
2.1067 |
3.0801 |
| 2.4197 |
2.9561 |
3.4936 |
2.4125 |
| H7 |
2.0250 |
2.5783 |
1.0159 |
3.9842 |
2.9561 |
2.4197 |
| 4.4338 |
1.6474 |
4.5435 |
| H8 |
2.5783 |
2.0250 |
3.9842 |
1.0159 |
2.4197 |
2.9561 |
4.4338 |
| 4.5435 |
1.6474 |
| H9 |
2.0288 |
3.1728 |
1.0161 |
4.4386 |
2.4125 |
3.4936 |
1.6474 |
4.5435 |
| 5.0317 |
| H10 |
3.1728 |
2.0288 |
4.4386 |
1.0161 |
3.4936 |
2.4125 |
4.5435 |
1.6474 |
5.0317 |
|
Maximum atom distance is 5.0317Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.415 |
|
C2 |
C1 |
N3 |
125.415 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.382 |
|
C1 |
N3 |
H7 |
111.624 |
|
C1 |
N3 |
H9 |
111.938 |
|
C2 |
C1 |
H5 |
120.382 |
|
C2 |
N4 |
H8 |
111.624 |
|
C2 |
N4 |
H10 |
111.938 |
|
N3 |
C1 |
H5 |
113.838 |
|
N4 |
C2 |
H6 |
113.838 |
|
H7 |
N3 |
H9 |
108.335 |
|
H8 |
N4 |
H10 |
108.335 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.