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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=
CCSD=FULL/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3183 |
0.5948 |
0.0306 |
|
0.6310 |
0.2386 |
0.0306 |
| C2 |
-0.3183 |
-0.5948 |
0.0306 |
|
-0.6310 |
-0.2386 |
0.0306 |
| N3 |
-0.3183 |
1.8663 |
-0.1098 |
|
1.8094 |
-0.5572 |
-0.1098 |
| N4 |
0.3183 |
-1.8663 |
-0.1098 |
|
-1.8094 |
0.5572 |
-0.1098 |
| H5 |
1.4137 |
0.6390 |
0.0319 |
|
0.8166 |
1.3191 |
0.0319 |
| H6 |
-1.4137 |
-0.6390 |
0.0319 |
|
-0.8166 |
-1.3191 |
0.0319 |
| H7 |
-1.3328 |
1.7840 |
-0.0650 |
|
1.5965 |
-1.5525 |
-0.0650 |
| H8 |
1.3328 |
-1.7840 |
-0.0650 |
|
-1.5965 |
1.5525 |
-0.0650 |
| H9 |
-0.0210 |
2.5143 |
0.6179 |
|
2.4904 |
-0.3463 |
0.6179 |
| H10 |
0.0210 |
-2.5143 |
0.6179 |
|
-2.4904 |
0.3463 |
0.6179 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3493 |
1.4288 |
2.4651 |
1.0963 |
2.1265 |
2.0370 |
2.5879 |
2.0358 |
3.1781 |
| C2 |
1.3493 |
| 2.4651 |
1.4288 |
2.1265 |
1.0963 |
2.5879 |
2.0370 |
3.1781 |
2.0358 |
| N3 |
1.4288 |
2.4651 |
| 3.7865 |
2.1275 |
2.7379 |
1.0188 |
4.0066 |
1.0187 |
4.4536 |
| N4 |
2.4651 |
1.4288 |
3.7865 |
| 2.7379 |
2.1275 |
4.0066 |
1.0188 |
4.4536 |
1.0187 |
| H5 |
1.0963 |
2.1265 |
2.1275 |
2.7379 |
| 3.1028 |
2.9772 |
2.4263 |
2.4328 |
3.4966 |
| H6 |
2.1265 |
1.0963 |
2.7379 |
2.1275 |
3.1028 |
| 2.4263 |
2.9772 |
3.4966 |
2.4328 |
| H7 |
2.0370 |
2.5879 |
1.0188 |
4.0066 |
2.9772 |
2.4263 |
| 4.4538 |
1.6494 |
4.5579 |
| H8 |
2.5879 |
2.0370 |
4.0066 |
1.0188 |
2.4263 |
2.9772 |
4.4538 |
| 4.5579 |
1.6494 |
| H9 |
2.0358 |
3.1781 |
1.0187 |
4.4536 |
2.4328 |
3.4966 |
1.6494 |
4.5579 |
| 5.0288 |
| H10 |
3.1781 |
2.0358 |
4.4536 |
1.0187 |
3.4966 |
2.4328 |
4.5579 |
1.6494 |
5.0288 |
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Maximum atom distance is 5.0288Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.060 |
|
C2 |
C1 |
N3 |
125.060 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.457 |
|
C1 |
N3 |
H7 |
111.558 |
|
C1 |
N3 |
H9 |
111.461 |
|
C2 |
C1 |
H5 |
120.457 |
|
C2 |
N4 |
H8 |
111.558 |
|
C2 |
N4 |
H10 |
111.461 |
|
N3 |
C1 |
H5 |
114.170 |
|
N4 |
C2 |
H6 |
114.170 |
|
H7 |
N3 |
H9 |
108.092 |
|
H8 |
N4 |
H10 |
108.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.