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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(T)/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3163 |
0.5910 |
0.0309 |
|
0.5449 |
0.3905 |
0.0309 |
| C2 |
-0.3163 |
-0.5910 |
0.0309 |
|
-0.5449 |
-0.3905 |
0.0309 |
| N3 |
-0.3163 |
1.8563 |
-0.1119 |
|
1.8817 |
-0.0722 |
-0.1119 |
| N4 |
0.3163 |
-1.8563 |
-0.1119 |
|
-1.8817 |
0.0722 |
-0.1119 |
| H5 |
1.4015 |
0.6300 |
0.0310 |
|
0.4424 |
1.4715 |
0.0310 |
| H6 |
-1.4015 |
-0.6300 |
0.0310 |
|
-0.4424 |
-1.4715 |
0.0310 |
| H7 |
-1.3226 |
1.7668 |
-0.0393 |
|
1.9238 |
-1.0817 |
-0.0393 |
| H8 |
1.3226 |
-1.7668 |
-0.0393 |
|
-1.9238 |
1.0817 |
-0.0393 |
| H9 |
-0.0087 |
2.5008 |
0.6061 |
|
2.4807 |
0.3166 |
0.6061 |
| H10 |
0.0087 |
-2.5008 |
0.6061 |
|
-2.4807 |
-0.3166 |
0.6061 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3407 |
1.4218 |
2.4515 |
1.0859 |
2.1076 |
2.0183 |
2.5646 |
2.0208 |
3.1599 |
| C2 |
1.3407 |
| 2.4515 |
1.4218 |
2.1076 |
1.0859 |
2.5646 |
2.0183 |
3.1599 |
2.0208 |
| N3 |
1.4218 |
2.4515 |
| 3.7661 |
2.1155 |
2.7166 |
1.0129 |
3.9773 |
1.0127 |
4.4278 |
| N4 |
2.4515 |
1.4218 |
3.7661 |
| 2.7166 |
2.1155 |
3.9773 |
1.0129 |
4.4278 |
1.0127 |
| H5 |
1.0859 |
2.1076 |
2.1155 |
2.7166 |
| 3.0732 |
2.9527 |
2.3992 |
2.4123 |
3.4746 |
| H6 |
2.1076 |
1.0859 |
2.7166 |
2.1155 |
3.0732 |
| 2.3992 |
2.9527 |
3.4746 |
2.4123 |
| H7 |
2.0183 |
2.5646 |
1.0129 |
3.9773 |
2.9527 |
2.3992 |
| 4.4141 |
1.6376 |
4.5168 |
| H8 |
2.5646 |
2.0183 |
3.9773 |
1.0129 |
2.3992 |
2.9527 |
4.4141 |
| 4.5168 |
1.6376 |
| H9 |
2.0208 |
3.1599 |
1.0127 |
4.4278 |
2.4123 |
3.4746 |
1.6376 |
4.5168 |
| 5.0016 |
| H10 |
3.1599 |
2.0208 |
4.4278 |
1.0127 |
3.4746 |
2.4123 |
4.5168 |
1.6376 |
5.0016 |
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Maximum atom distance is 5.0016Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.076 |
|
C2 |
C1 |
N3 |
125.076 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.213 |
|
C1 |
N3 |
H7 |
110.870 |
|
C1 |
N3 |
H9 |
111.101 |
|
C2 |
C1 |
H5 |
120.213 |
|
C2 |
N4 |
H8 |
110.870 |
|
C2 |
N4 |
H10 |
111.101 |
|
N3 |
C1 |
H5 |
114.375 |
|
N4 |
C2 |
H6 |
114.375 |
|
H7 |
N3 |
H9 |
107.891 |
|
H8 |
N4 |
H10 |
107.891 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.