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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=
mPW1PW91/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3104 |
0.5889 |
0.0342 |
|
0.6236 |
0.2330 |
0.0342 |
| C2 |
-0.3104 |
-0.5889 |
0.0342 |
|
-0.6236 |
-0.2330 |
0.0342 |
| N3 |
-0.3104 |
1.8424 |
-0.1080 |
|
1.7880 |
-0.5423 |
-0.1080 |
| N4 |
0.3104 |
-1.8424 |
-0.1080 |
|
-1.7880 |
0.5423 |
-0.1080 |
| H5 |
1.3953 |
0.6300 |
0.0365 |
|
0.8024 |
1.3038 |
0.0365 |
| H6 |
-1.3953 |
-0.6300 |
0.0365 |
|
-0.8024 |
-1.3038 |
0.0365 |
| H7 |
-1.3161 |
1.7840 |
-0.0496 |
|
1.6020 |
-1.5323 |
-0.0496 |
| H8 |
1.3161 |
-1.7840 |
-0.0496 |
|
-1.6020 |
1.5323 |
-0.0496 |
| H9 |
0.0208 |
2.5188 |
0.5639 |
|
2.5010 |
-0.2998 |
0.5639 |
| H10 |
-0.0208 |
-2.5188 |
0.5639 |
|
-2.5010 |
0.2998 |
0.5639 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3315 |
1.4060 |
2.4355 |
1.0856 |
2.0965 |
2.0200 |
2.5786 |
2.0221 |
3.1699 |
| C2 |
1.3315 |
| 2.4355 |
1.4060 |
2.0965 |
1.0856 |
2.5786 |
2.0200 |
3.1699 |
2.0221 |
| N3 |
1.4060 |
2.4355 |
| 3.7368 |
2.0977 |
2.7039 |
1.0090 |
3.9749 |
1.0093 |
4.4222 |
| N4 |
2.4355 |
1.4060 |
3.7368 |
| 2.7039 |
2.0977 |
3.9749 |
1.0090 |
4.4222 |
1.0093 |
| H5 |
1.0856 |
2.0965 |
2.0977 |
2.7039 |
| 3.0619 |
2.9479 |
2.4168 |
2.3948 |
3.4927 |
| H6 |
2.0965 |
1.0856 |
2.7039 |
2.0977 |
3.0619 |
| 2.4168 |
2.9479 |
3.4927 |
2.3948 |
| H7 |
2.0200 |
2.5786 |
1.0090 |
3.9749 |
2.9479 |
2.4168 |
| 4.4338 |
1.6443 |
4.5352 |
| H8 |
2.5786 |
2.0200 |
3.9749 |
1.0090 |
2.4168 |
2.9479 |
4.4338 |
| 4.5352 |
1.6443 |
| H9 |
2.0221 |
3.1699 |
1.0093 |
4.4222 |
2.3948 |
3.4927 |
1.6443 |
4.5352 |
| 5.0378 |
| H10 |
3.1699 |
2.0221 |
4.4222 |
1.0093 |
3.4927 |
2.3948 |
4.5352 |
1.6443 |
5.0378 |
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Maximum atom distance is 5.0378Å
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 |
119.963 |
|
C1 |
N3 |
H7 |
112.491 |
|
C1 |
N3 |
H9 |
112.656 |
|
C2 |
C1 |
H5 |
119.963 |
|
C2 |
N4 |
H8 |
112.491 |
|
C2 |
N4 |
H10 |
112.656 |
|
N3 |
C1 |
H5 |
114.060 |
|
N4 |
C2 |
H6 |
114.060 |
|
H7 |
N3 |
H9 |
109.109 |
|
H8 |
N4 |
H10 |
109.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.