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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3153 |
0.5901 |
0.0420 |
|
0.5442 |
0.3892 |
0.0420 |
| C2 |
-0.3153 |
-0.5901 |
0.0420 |
|
-0.5442 |
-0.3892 |
0.0420 |
| N3 |
-0.3153 |
1.8472 |
-0.1149 |
|
1.8725 |
-0.0728 |
-0.1149 |
| N4 |
0.3153 |
-1.8472 |
-0.1149 |
|
-1.8725 |
0.0728 |
-0.1149 |
| H5 |
1.3999 |
0.6314 |
0.0390 |
|
0.4443 |
1.4700 |
0.0390 |
| H6 |
-1.3999 |
-0.6314 |
0.0390 |
|
-0.4443 |
-1.4700 |
0.0390 |
| H7 |
-1.3236 |
1.7716 |
-0.0640 |
|
1.9285 |
-1.0823 |
-0.0640 |
| H8 |
1.3236 |
-1.7716 |
-0.0640 |
|
-1.9285 |
1.0823 |
-0.0640 |
| H9 |
-0.0040 |
2.5167 |
0.5770 |
|
2.4959 |
0.3228 |
0.5770 |
| H10 |
0.0040 |
-2.5167 |
0.5770 |
|
-2.4959 |
-0.3228 |
0.5770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3381 |
1.4151 |
2.4423 |
1.0854 |
2.1057 |
2.0231 |
2.5701 |
2.0248 |
3.1678 |
| C2 |
1.3381 |
| 2.4423 |
1.4151 |
2.1057 |
1.0854 |
2.5701 |
2.0231 |
3.1678 |
2.0248 |
| N3 |
1.4151 |
2.4423 |
| 3.7478 |
2.1080 |
2.7099 |
1.0124 |
3.9729 |
1.0118 |
4.4299 |
| N4 |
2.4423 |
1.4151 |
3.7478 |
| 2.7099 |
2.1080 |
3.9729 |
1.0124 |
4.4299 |
1.0118 |
| H5 |
1.0854 |
2.1057 |
2.1080 |
2.7099 |
| 3.0713 |
2.9543 |
2.4064 |
2.4114 |
3.4854 |
| H6 |
2.1057 |
1.0854 |
2.7099 |
2.1080 |
3.0713 |
| 2.4064 |
2.9543 |
3.4854 |
2.4114 |
| H7 |
2.0231 |
2.5701 |
1.0124 |
3.9729 |
2.9543 |
2.4064 |
| 4.4229 |
1.6453 |
4.5346 |
| H8 |
2.5701 |
2.0231 |
3.9729 |
1.0124 |
2.4064 |
2.9543 |
4.4229 |
| 4.5346 |
1.6453 |
| H9 |
2.0248 |
3.1678 |
1.0118 |
4.4299 |
2.4114 |
3.4854 |
1.6453 |
4.5346 |
| 5.0334 |
| H10 |
3.1678 |
2.0248 |
4.4299 |
1.0118 |
3.4854 |
2.4114 |
4.5346 |
1.6453 |
5.0334 |
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Maximum atom distance is 5.0334Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.996 |
|
C2 |
C1 |
N3 |
124.996 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.296 |
|
C1 |
N3 |
H7 |
111.833 |
|
C1 |
N3 |
H9 |
112.018 |
|
C2 |
C1 |
H5 |
120.296 |
|
C2 |
N4 |
H8 |
111.833 |
|
C2 |
N4 |
H10 |
112.018 |
|
N3 |
C1 |
H5 |
114.279 |
|
N4 |
C2 |
H6 |
114.279 |
|
H7 |
N3 |
H9 |
108.746 |
|
H8 |
N4 |
H10 |
108.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.