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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=
B97D3/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3129 |
0.5937 |
0.0432 |
|
0.6287 |
0.2347 |
0.0432 |
| C2 |
-0.3129 |
-0.5937 |
0.0432 |
|
-0.6287 |
-0.2347 |
0.0432 |
| N3 |
-0.3129 |
1.8545 |
-0.1169 |
|
1.7995 |
-0.5467 |
-0.1169 |
| N4 |
0.3129 |
-1.8545 |
-0.1169 |
|
-1.7995 |
0.5467 |
-0.1169 |
| H5 |
1.4020 |
0.6385 |
0.0462 |
|
0.8120 |
1.3092 |
0.0462 |
| H6 |
-1.4020 |
-0.6385 |
0.0462 |
|
-0.8120 |
-1.3092 |
0.0462 |
| H7 |
-1.3235 |
1.7882 |
-0.0499 |
|
1.6050 |
-1.5406 |
-0.0499 |
| H8 |
1.3235 |
-1.7882 |
-0.0499 |
|
-1.6050 |
1.5406 |
-0.0499 |
| H9 |
0.0126 |
2.5351 |
0.5627 |
|
2.5160 |
-0.3106 |
0.5627 |
| H10 |
-0.0126 |
-2.5351 |
0.5627 |
|
-2.5160 |
0.3106 |
0.5627 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3422 |
1.4166 |
2.4534 |
1.0901 |
2.1117 |
2.0282 |
2.5891 |
2.0320 |
3.1882 |
| C2 |
1.3422 |
| 2.4534 |
1.4166 |
2.1117 |
1.0901 |
2.5891 |
2.0282 |
3.1882 |
2.0320 |
| N3 |
1.4166 |
2.4534 |
| 3.7614 |
2.1086 |
2.7254 |
1.0150 |
3.9940 |
1.0154 |
4.4520 |
| N4 |
2.4534 |
1.4166 |
3.7614 |
| 2.7254 |
2.1086 |
3.9940 |
1.0150 |
4.4520 |
1.0154 |
| H5 |
1.0901 |
2.1117 |
2.1086 |
2.7254 |
| 3.0812 |
2.9597 |
2.4299 |
2.4071 |
3.5128 |
| H6 |
2.1117 |
1.0901 |
2.7254 |
2.1086 |
3.0812 |
| 2.4299 |
2.9597 |
3.5128 |
2.4071 |
| H7 |
2.0282 |
2.5891 |
1.0150 |
3.9940 |
2.9597 |
2.4299 |
| 4.4495 |
1.6487 |
4.5590 |
| H8 |
2.5891 |
2.0282 |
3.9940 |
1.0150 |
2.4299 |
2.9597 |
4.4495 |
| 4.5590 |
1.6487 |
| H9 |
2.0320 |
3.1882 |
1.0154 |
4.4520 |
2.4071 |
3.5128 |
1.6487 |
4.5590 |
| 5.0702 |
| H10 |
3.1882 |
2.0320 |
4.4520 |
1.0154 |
3.5128 |
2.4071 |
4.5590 |
1.6487 |
5.0702 |
|
Maximum atom distance is 5.0702Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.545 |
|
C2 |
C1 |
N3 |
125.545 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.150 |
|
C1 |
N3 |
H7 |
111.983 |
|
C1 |
N3 |
H9 |
112.289 |
|
C2 |
C1 |
H5 |
120.150 |
|
C2 |
N4 |
H8 |
111.983 |
|
C2 |
N4 |
H10 |
112.289 |
|
N3 |
C1 |
H5 |
113.896 |
|
N4 |
C2 |
H6 |
113.896 |
|
H7 |
N3 |
H9 |
108.587 |
|
H8 |
N4 |
H10 |
108.587 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.