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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=
PBEPBE/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3125 |
0.5955 |
0.0452 |
|
0.6304 |
0.2343 |
0.0452 |
| C2 |
-0.3125 |
-0.5955 |
0.0452 |
|
-0.6304 |
-0.2343 |
0.0452 |
| N3 |
-0.3125 |
1.8548 |
-0.1183 |
|
1.8002 |
-0.5454 |
-0.1183 |
| N4 |
0.3125 |
-1.8548 |
-0.1183 |
|
-1.8002 |
0.5454 |
-0.1183 |
| H5 |
1.4064 |
0.6397 |
0.0495 |
|
0.8131 |
1.3138 |
0.0495 |
| H6 |
-1.4064 |
-0.6397 |
0.0495 |
|
-0.8131 |
-1.3138 |
0.0495 |
| H7 |
-1.3283 |
1.7891 |
-0.0534 |
|
1.6060 |
-1.5447 |
-0.0534 |
| H8 |
1.3283 |
-1.7891 |
-0.0534 |
|
-1.6060 |
1.5447 |
-0.0534 |
| H9 |
0.0141 |
2.5425 |
0.5610 |
|
2.5237 |
-0.3088 |
0.5610 |
| H10 |
-0.0141 |
-2.5425 |
0.5610 |
|
-2.5237 |
0.3088 |
0.5610 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3451 |
1.4153 |
2.4558 |
1.0948 |
2.1167 |
2.0313 |
2.5939 |
2.0361 |
3.1968 |
| C2 |
1.3451 |
| 2.4558 |
1.4153 |
2.1167 |
1.0948 |
2.5939 |
2.0313 |
3.1968 |
2.0361 |
| N3 |
1.4153 |
2.4558 |
| 3.7620 |
2.1116 |
2.7290 |
1.0200 |
3.9968 |
1.0202 |
4.4594 |
| N4 |
2.4558 |
1.4153 |
3.7620 |
| 2.7290 |
2.1116 |
3.9968 |
1.0200 |
4.4594 |
1.0202 |
| H5 |
1.0948 |
2.1167 |
2.1116 |
2.7290 |
| 3.0901 |
2.9681 |
2.4323 |
2.4126 |
3.5221 |
| H6 |
2.1167 |
1.0948 |
2.7290 |
2.1116 |
3.0901 |
| 2.4323 |
2.9681 |
3.5221 |
2.4126 |
| H7 |
2.0313 |
2.5939 |
1.0200 |
3.9968 |
2.9681 |
2.4323 |
| 4.4565 |
1.6574 |
4.5680 |
| H8 |
2.5939 |
2.0313 |
3.9968 |
1.0200 |
2.4323 |
2.9681 |
4.4565 |
| 4.5680 |
1.6574 |
| H9 |
2.0361 |
3.1968 |
1.0202 |
4.4594 |
2.4126 |
3.5221 |
1.6574 |
4.5680 |
| 5.0850 |
| H10 |
3.1968 |
2.0361 |
4.4594 |
1.0202 |
3.5221 |
2.4126 |
4.5680 |
1.6574 |
5.0850 |
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Maximum atom distance is 5.0850Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.646 |
|
C2 |
C1 |
N3 |
125.646 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.997 |
|
C1 |
N3 |
H7 |
112.027 |
|
C1 |
N3 |
H9 |
112.424 |
|
C2 |
C1 |
H5 |
119.997 |
|
C2 |
N4 |
H8 |
112.027 |
|
C2 |
N4 |
H10 |
112.424 |
|
N3 |
C1 |
H5 |
113.936 |
|
N4 |
C2 |
H6 |
113.936 |
|
H7 |
N3 |
H9 |
108.652 |
|
H8 |
N4 |
H10 |
108.652 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.