|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B2PLYP=FULL/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3151 |
0.5931 |
0.0402 |
|
0.6286 |
0.2365 |
0.0402 |
| C2 |
-0.3151 |
-0.5931 |
0.0402 |
|
-0.6286 |
-0.2365 |
0.0402 |
| N3 |
-0.3151 |
1.8610 |
-0.0957 |
|
1.8052 |
-0.5509 |
-0.0957 |
| N4 |
0.3151 |
-1.8610 |
-0.0957 |
|
-1.8052 |
0.5509 |
-0.0957 |
| H5 |
1.4005 |
0.6334 |
0.0486 |
|
0.8077 |
1.3078 |
0.0486 |
| H6 |
-1.4005 |
-0.6334 |
0.0486 |
|
-0.8077 |
-1.3078 |
0.0486 |
| H7 |
-1.3298 |
1.8321 |
-0.1650 |
|
1.6466 |
-1.5536 |
-0.1650 |
| H8 |
1.3298 |
-1.8321 |
-0.1650 |
|
-1.6466 |
1.5536 |
-0.1650 |
| H9 |
0.0132 |
2.5801 |
0.5447 |
|
2.5606 |
-0.3176 |
0.5447 |
| H10 |
-0.0132 |
-2.5801 |
0.5447 |
|
-2.5606 |
0.3176 |
0.5447 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3431 |
1.4223 |
2.4578 |
1.0863 |
2.1089 |
2.0695 |
2.6369 |
2.0722 |
3.2298 |
| C2 |
1.3431 |
| 2.4578 |
1.4223 |
2.1089 |
1.0863 |
2.6369 |
2.0695 |
3.2298 |
2.0722 |
| N3 |
1.4223 |
2.4578 |
| 3.7749 |
2.1144 |
2.7242 |
1.0175 |
4.0434 |
1.0174 |
4.4972 |
| N4 |
2.4578 |
1.4223 |
3.7749 |
| 2.7242 |
2.1144 |
4.0434 |
1.0175 |
4.4972 |
1.0174 |
| H5 |
1.0863 |
2.1089 |
2.1144 |
2.7242 |
| 3.0742 |
2.9895 |
2.4758 |
2.4414 |
3.5457 |
| H6 |
2.1089 |
1.0863 |
2.7242 |
2.1144 |
3.0742 |
| 2.4758 |
2.9895 |
3.5457 |
2.4414 |
| H7 |
2.0695 |
2.6369 |
1.0175 |
4.0434 |
2.9895 |
2.4758 |
| 4.5276 |
1.6932 |
4.6589 |
| H8 |
2.6369 |
2.0695 |
4.0434 |
1.0175 |
2.4758 |
2.9895 |
4.5276 |
| 4.6589 |
1.6932 |
| H9 |
2.0722 |
3.2298 |
1.0174 |
4.4972 |
2.4414 |
3.5457 |
1.6932 |
4.6589 |
| 5.1604 |
| H10 |
3.2298 |
2.0722 |
4.4972 |
1.0174 |
3.5457 |
2.4414 |
4.6589 |
1.6932 |
5.1604 |
|
Maximum atom distance is 5.1604Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.408 |
|
C2 |
C1 |
N3 |
125.408 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.106 |
|
C1 |
N3 |
H7 |
115.025 |
|
C1 |
N3 |
H9 |
115.281 |
|
C2 |
C1 |
H5 |
120.106 |
|
C2 |
N4 |
H8 |
115.025 |
|
C2 |
N4 |
H10 |
115.281 |
|
N3 |
C1 |
H5 |
114.224 |
|
N4 |
C2 |
H6 |
114.224 |
|
H7 |
N3 |
H9 |
112.625 |
|
H8 |
N4 |
H10 |
112.625 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.