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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/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3160 |
0.5981 |
0.0319 |
|
0.6342 |
0.2353 |
0.0319 |
| C2 |
-0.3160 |
-0.5981 |
0.0319 |
|
-0.6342 |
-0.2353 |
0.0319 |
| N3 |
-0.3160 |
1.8630 |
-0.1175 |
|
1.8058 |
-0.5565 |
-0.1175 |
| N4 |
0.3160 |
-1.8630 |
-0.1175 |
|
-1.8058 |
0.5565 |
-0.1175 |
| H5 |
1.4140 |
0.6365 |
0.0313 |
|
0.8156 |
1.3188 |
0.0313 |
| H6 |
-1.4140 |
-0.6365 |
0.0313 |
|
-0.8156 |
-1.3188 |
0.0313 |
| H7 |
-1.3290 |
1.7615 |
-0.0250 |
|
1.5730 |
-1.5475 |
-0.0250 |
| H8 |
1.3290 |
-1.7615 |
-0.0250 |
|
-1.5730 |
1.5475 |
-0.0250 |
| H9 |
-0.0163 |
2.4993 |
0.6247 |
|
2.4758 |
-0.3424 |
0.6247 |
| H10 |
0.0163 |
-2.4993 |
0.6247 |
|
-2.4758 |
0.3424 |
0.6247 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3529 |
1.4219 |
2.4656 |
1.0986 |
2.1253 |
2.0157 |
2.5685 |
2.0190 |
3.1678 |
| C2 |
1.3529 |
| 2.4656 |
1.4219 |
2.1253 |
1.0986 |
2.5685 |
2.0157 |
3.1678 |
2.0190 |
| N3 |
1.4219 |
2.4656 |
| 3.7792 |
2.1259 |
2.7340 |
1.0222 |
3.9814 |
1.0225 |
4.4374 |
| N4 |
2.4656 |
1.4219 |
3.7792 |
| 2.7340 |
2.1259 |
3.9814 |
1.0222 |
4.4374 |
1.0225 |
| H5 |
1.0986 |
2.1253 |
2.1259 |
2.7340 |
| 3.1013 |
2.9652 |
2.4002 |
2.4223 |
3.4840 |
| H6 |
2.1253 |
1.0986 |
2.7340 |
2.1259 |
3.1013 |
| 2.4002 |
2.9652 |
3.4840 |
2.4223 |
| H7 |
2.0157 |
2.5685 |
1.0222 |
3.9814 |
2.9652 |
2.4002 |
| 4.4132 |
1.6399 |
4.5151 |
| H8 |
2.5685 |
2.0157 |
3.9814 |
1.0222 |
2.4002 |
2.9652 |
4.4132 |
| 4.5151 |
1.6399 |
| H9 |
2.0190 |
3.1678 |
1.0225 |
4.4374 |
2.4223 |
3.4840 |
1.6399 |
4.5151 |
| 4.9986 |
| H10 |
3.1678 |
2.0190 |
4.4374 |
1.0225 |
3.4840 |
2.4223 |
4.5151 |
1.6399 |
4.9986 |
|
Maximum atom distance is 4.9986Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.370 |
|
C2 |
C1 |
N3 |
125.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.856 |
|
C1 |
N3 |
H7 |
110.043 |
|
C1 |
N3 |
H9 |
110.308 |
|
C2 |
C1 |
H5 |
119.856 |
|
C2 |
N4 |
H8 |
110.043 |
|
C2 |
N4 |
H10 |
110.308 |
|
N3 |
C1 |
H5 |
114.400 |
|
N4 |
C2 |
H6 |
114.400 |
|
H7 |
N3 |
H9 |
106.654 |
|
H8 |
N4 |
H10 |
106.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.