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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=
B1B95/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3109 |
0.5910 |
0.0364 |
|
0.5464 |
0.3840 |
0.0364 |
| C2 |
-0.3109 |
-0.5910 |
0.0364 |
|
-0.5464 |
-0.3840 |
0.0364 |
| N3 |
-0.3109 |
1.8455 |
-0.1113 |
|
1.8701 |
-0.0720 |
-0.1113 |
| N4 |
0.3109 |
-1.8455 |
-0.1113 |
|
-1.8701 |
0.0720 |
-0.1113 |
| H5 |
1.3979 |
0.6370 |
0.0366 |
|
0.4527 |
1.4679 |
0.0366 |
| H6 |
-1.3979 |
-0.6370 |
0.0366 |
|
-0.4527 |
-1.4679 |
0.0366 |
| H7 |
-1.3204 |
1.7744 |
-0.0643 |
|
1.9289 |
-1.0822 |
-0.0643 |
| H8 |
1.3204 |
-1.7744 |
-0.0643 |
|
-1.9289 |
1.0822 |
-0.0643 |
| H9 |
-0.0025 |
2.5110 |
0.5883 |
|
2.4906 |
0.3192 |
0.5883 |
| H10 |
0.0025 |
-2.5110 |
0.5883 |
|
-2.4906 |
-0.3192 |
0.5883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3357 |
1.4079 |
2.4410 |
1.0880 |
2.1043 |
2.0178 |
2.5738 |
2.0222 |
3.1658 |
| C2 |
1.3357 |
| 2.4410 |
1.4079 |
2.1043 |
1.0880 |
2.5738 |
2.0178 |
3.1658 |
2.0222 |
| N3 |
1.4079 |
2.4410 |
| 3.7430 |
2.0982 |
2.7141 |
1.0131 |
3.9708 |
1.0136 |
4.4234 |
| N4 |
2.4410 |
1.4079 |
3.7430 |
| 2.7141 |
2.0982 |
3.9708 |
1.0131 |
4.4234 |
1.0136 |
| H5 |
1.0880 |
2.1043 |
2.0982 |
2.7141 |
| 3.0723 |
2.9484 |
2.4148 |
2.4036 |
3.4873 |
| H6 |
2.1043 |
1.0880 |
2.7141 |
2.0982 |
3.0723 |
| 2.4148 |
2.9484 |
3.4873 |
2.4036 |
| H7 |
2.0178 |
2.5738 |
1.0131 |
3.9708 |
2.9484 |
2.4148 |
| 4.4236 |
1.6448 |
4.5322 |
| H8 |
2.5738 |
2.0178 |
3.9708 |
1.0131 |
2.4148 |
2.9484 |
4.4236 |
| 4.5322 |
1.6448 |
| H9 |
2.0222 |
3.1658 |
1.0136 |
4.4234 |
2.4036 |
3.4873 |
1.6448 |
4.5322 |
| 5.0220 |
| H10 |
3.1658 |
2.0222 |
4.4234 |
1.0136 |
3.4873 |
2.4036 |
4.5322 |
1.6448 |
5.0220 |
|
Maximum atom distance is 5.0220Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.660 |
|
C2 |
C1 |
N3 |
125.660 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.165 |
|
C1 |
N3 |
H7 |
111.883 |
|
C1 |
N3 |
H9 |
112.226 |
|
C2 |
C1 |
H5 |
120.165 |
|
C2 |
N4 |
H8 |
111.883 |
|
C2 |
N4 |
H10 |
112.226 |
|
N3 |
C1 |
H5 |
113.808 |
|
N4 |
C2 |
H6 |
113.808 |
|
H7 |
N3 |
H9 |
108.500 |
|
H8 |
N4 |
H10 |
108.500 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.