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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=
MP2/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3211 |
0.5983 |
0.0505 |
|
0.5512 |
0.3965 |
0.0505 |
| C2 |
-0.3211 |
-0.5983 |
0.0505 |
|
-0.5512 |
-0.3965 |
0.0505 |
| N3 |
-0.3211 |
1.8648 |
-0.0933 |
|
1.8908 |
-0.0748 |
-0.0933 |
| N4 |
0.3211 |
-1.8648 |
-0.0933 |
|
-1.8908 |
0.0748 |
-0.0933 |
| H5 |
1.4125 |
0.6452 |
0.0590 |
|
0.4552 |
1.4847 |
0.0590 |
| H6 |
-1.4125 |
-0.6452 |
0.0590 |
|
-0.4552 |
-1.4847 |
0.0590 |
| H7 |
-1.3247 |
1.8424 |
-0.2387 |
|
1.9997 |
-1.0727 |
-0.2387 |
| H8 |
1.3247 |
-1.8424 |
-0.2387 |
|
-1.9997 |
1.0727 |
-0.2387 |
| H9 |
-0.0181 |
2.6043 |
0.5294 |
|
2.5844 |
0.3222 |
0.5294 |
| H10 |
0.0181 |
-2.6043 |
0.5294 |
|
-2.5844 |
-0.3222 |
0.5294 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3580 |
1.4273 |
2.4673 |
1.0924 |
2.1335 |
2.0833 |
2.6548 |
2.0901 |
3.2523 |
| C2 |
1.3580 |
| 2.4673 |
1.4273 |
2.1335 |
1.0924 |
2.6548 |
2.0833 |
3.2523 |
2.0901 |
| N3 |
1.4273 |
2.4673 |
| 3.7845 |
2.1251 |
2.7412 |
1.0143 |
4.0588 |
1.0131 |
4.5251 |
| N4 |
2.4673 |
1.4273 |
3.7845 |
| 2.7412 |
2.1251 |
4.0588 |
1.0143 |
4.5251 |
1.0131 |
| H5 |
1.0924 |
2.1335 |
2.1251 |
2.7412 |
| 3.1057 |
3.0024 |
2.5069 |
2.4711 |
3.5672 |
| H6 |
2.1335 |
1.0924 |
2.7412 |
2.1251 |
3.1057 |
| 2.5069 |
3.0024 |
3.5672 |
2.4711 |
| H7 |
2.0833 |
2.6548 |
1.0143 |
4.0588 |
3.0024 |
2.5069 |
| 4.5384 |
1.6963 |
4.7081 |
| H8 |
2.6548 |
2.0833 |
4.0588 |
1.0143 |
2.5069 |
3.0024 |
4.5384 |
| 4.7081 |
1.6963 |
| H9 |
2.0901 |
3.2523 |
1.0131 |
4.5251 |
2.4711 |
3.5672 |
1.6963 |
4.7081 |
| 5.2088 |
| H10 |
3.2523 |
2.0901 |
4.5251 |
1.0131 |
3.5672 |
2.4711 |
4.7081 |
1.6963 |
5.2088 |
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Maximum atom distance is 5.2088Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.685 |
|
C2 |
C1 |
N3 |
124.685 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.682 |
|
C1 |
N3 |
H7 |
116.106 |
|
C1 |
N3 |
H9 |
116.822 |
|
C2 |
C1 |
H5 |
120.682 |
|
C2 |
N4 |
H8 |
116.106 |
|
C2 |
N4 |
H10 |
116.822 |
|
N3 |
C1 |
H5 |
114.345 |
|
N4 |
C2 |
H6 |
114.345 |
|
H7 |
N3 |
H9 |
113.590 |
|
H8 |
N4 |
H10 |
113.590 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.