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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=
B3LYP/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3106 |
0.5922 |
0.0414 |
|
0.6269 |
0.2327 |
0.0414 |
| C2 |
-0.3106 |
-0.5922 |
0.0414 |
|
-0.6269 |
-0.2327 |
0.0414 |
| N3 |
-0.3106 |
1.8549 |
-0.1126 |
|
1.8003 |
-0.5441 |
-0.1126 |
| N4 |
0.3106 |
-1.8549 |
-0.1126 |
|
-1.8003 |
0.5441 |
-0.1126 |
| H5 |
1.3987 |
0.6394 |
0.0419 |
|
0.8122 |
1.3060 |
0.0419 |
| H6 |
-1.3987 |
-0.6394 |
0.0419 |
|
-0.8122 |
-1.3060 |
0.0419 |
| H7 |
-1.3218 |
1.7948 |
-0.0804 |
|
1.6120 |
-1.5395 |
-0.0804 |
| H8 |
1.3218 |
-1.7948 |
-0.0804 |
|
-1.6120 |
1.5395 |
-0.0804 |
| H9 |
0.0015 |
2.5285 |
0.5782 |
|
2.5081 |
-0.3203 |
0.5782 |
| H10 |
-0.0015 |
-2.5285 |
0.5782 |
|
-2.5081 |
0.3203 |
0.5782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3374 |
1.4157 |
2.4520 |
1.0892 |
2.1068 |
2.0312 |
2.5952 |
2.0330 |
3.1819 |
| C2 |
1.3374 |
| 2.4520 |
1.4157 |
2.1068 |
1.0892 |
2.5952 |
2.0312 |
3.1819 |
2.0330 |
| N3 |
1.4157 |
2.4520 |
| 3.7615 |
2.1031 |
2.7258 |
1.0135 |
3.9983 |
1.0140 |
4.4483 |
| N4 |
2.4520 |
1.4157 |
3.7615 |
| 2.7258 |
2.1031 |
3.9983 |
1.0135 |
4.4483 |
1.0140 |
| H5 |
1.0892 |
2.1068 |
2.1031 |
2.7258 |
| 3.0759 |
2.9582 |
2.4385 |
2.4101 |
3.5049 |
| H6 |
2.1068 |
1.0892 |
2.7258 |
2.1031 |
3.0759 |
| 2.4385 |
2.9582 |
3.5049 |
2.4101 |
| H7 |
2.0312 |
2.5952 |
1.0135 |
3.9983 |
2.9582 |
2.4385 |
| 4.4580 |
1.6502 |
4.5681 |
| H8 |
2.5952 |
2.0312 |
3.9983 |
1.0135 |
2.4385 |
2.9582 |
4.4580 |
| 4.5681 |
1.6502 |
| H9 |
2.0330 |
3.1819 |
1.0140 |
4.4483 |
2.4101 |
3.5049 |
1.6502 |
4.5681 |
| 5.0570 |
| H10 |
3.1819 |
2.0330 |
4.4483 |
1.0140 |
3.5049 |
2.4101 |
4.5681 |
1.6502 |
5.0570 |
|
Maximum atom distance is 5.0570Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.882 |
|
C2 |
C1 |
N3 |
125.882 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.163 |
|
C1 |
N3 |
H7 |
112.421 |
|
C1 |
N3 |
H9 |
112.543 |
|
C2 |
C1 |
H5 |
120.163 |
|
C2 |
N4 |
H8 |
112.421 |
|
C2 |
N4 |
H10 |
112.543 |
|
N3 |
C1 |
H5 |
113.561 |
|
N4 |
C2 |
H6 |
113.561 |
|
H7 |
N3 |
H9 |
108.959 |
|
H8 |
N4 |
H10 |
108.959 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.