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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 NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
CCD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1518 |
|
0.0000 |
0.1518 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3638 |
|
0.0000 |
1.3638 |
0.0000 |
| N3 |
0.0000 |
1.1632 |
-0.6237 |
|
1.1619 |
-0.6237 |
-0.0559 |
| N4 |
0.0000 |
-1.1632 |
-0.6237 |
|
-1.1619 |
-0.6237 |
0.0559 |
| H5 |
0.2720 |
1.9699 |
-0.0676 |
|
1.9807 |
-0.0676 |
0.1770 |
| H6 |
0.5482 |
1.0906 |
-1.4773 |
|
1.1157 |
-1.4773 |
0.4952 |
| H7 |
-0.2720 |
-1.9699 |
-0.0676 |
|
-1.9807 |
-0.0676 |
-0.1770 |
| H8 |
-0.5482 |
-1.0906 |
-1.4773 |
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-1.1157 |
-1.4773 |
-0.4952 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2120 |
1.3980 |
1.3980 |
2.0007 |
2.0356 |
2.0007 |
2.0356 |
| O2 |
1.2120 |
| 2.3029 |
2.3029 |
2.4502 |
3.0922 |
2.4502 |
3.0922 |
| N3 |
1.3980 |
2.3029 |
| 2.3265 |
1.0168 |
1.0171 |
3.1937 |
2.4716 |
| N4 |
1.3980 |
2.3029 |
2.3265 |
| 3.1937 |
2.4716 |
1.0168 |
1.0171 |
| H5 |
2.0007 |
2.4502 |
1.0168 |
3.1937 |
| 1.6842 |
3.9772 |
3.4679 |
| H6 |
2.0356 |
3.0922 |
1.0171 |
2.4716 |
1.6842 |
| 3.4679 |
2.4413 |
| H7 |
2.0007 |
2.4502 |
3.1937 |
1.0168 |
3.9772 |
3.4679 |
| 1.6842 |
| H8 |
2.0356 |
3.0922 |
2.4716 |
1.0171 |
3.4679 |
2.4413 |
1.6842 |
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Maximum atom distance is 3.9772Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.690 |
|
O2 |
C1 |
N4 |
123.690 |
|
N3 |
C1 |
N4 |
112.619 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
110.900 |
|
C1 |
N3 |
H6 |
113.960 |
|
C1 |
N4 |
H7 |
110.900 |
|
C1 |
N4 |
H8 |
113.960 |
|
H5 |
N3 |
H6 |
111.802 |
|
H7 |
N4 |
H8 |
111.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.