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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
HF/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1427 |
|
0.0000 |
0.1427 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3343 |
|
0.0000 |
1.3343 |
0.0000 |
| N3 |
0.0000 |
1.1511 |
-0.5999 |
|
1.1511 |
-0.5999 |
0.0000 |
| N4 |
0.0000 |
-1.1511 |
-0.5999 |
|
-1.1511 |
-0.5999 |
0.0000 |
| H5 |
0.1993 |
1.9670 |
-0.0710 |
|
1.9670 |
-0.0710 |
0.1993 |
| H6 |
0.4259 |
1.1206 |
-1.4952 |
|
1.1206 |
-1.4952 |
0.4259 |
| H7 |
-0.1993 |
-1.9670 |
-0.0710 |
|
-1.9670 |
-0.0710 |
-0.1993 |
| H8 |
-0.4259 |
-1.1206 |
-1.4952 |
|
-1.1206 |
-1.4952 |
-0.4259 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1917 |
1.3698 |
1.3698 |
1.9885 |
2.0297 |
1.9885 |
2.0297 |
| O2 |
1.1917 |
| 2.2509 |
2.2509 |
2.4256 |
3.0730 |
2.4256 |
3.0730 |
| N3 |
1.3698 |
2.2509 |
| 2.3022 |
0.9925 |
0.9919 |
3.1689 |
2.4786 |
| N4 |
1.3698 |
2.2509 |
2.3022 |
| 3.1689 |
2.4786 |
0.9925 |
0.9919 |
| H5 |
1.9885 |
2.4256 |
0.9925 |
3.1689 |
| 1.6721 |
3.9541 |
3.4572 |
| H6 |
2.0297 |
3.0730 |
0.9919 |
2.4786 |
1.6721 |
| 3.4572 |
2.3976 |
| H7 |
1.9885 |
2.4256 |
3.1689 |
0.9925 |
3.9541 |
3.4572 |
| 1.6721 |
| H8 |
2.0297 |
3.0730 |
2.4786 |
0.9919 |
3.4572 |
2.3976 |
1.6721 |
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Maximum atom distance is 3.9541Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.826 |
|
O2 |
C1 |
N4 |
122.826 |
|
N3 |
C1 |
N4 |
114.348 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.697 |
|
C1 |
N3 |
H6 |
117.610 |
|
C1 |
N4 |
H7 |
113.697 |
|
C1 |
N4 |
H8 |
117.610 |
|
H5 |
N3 |
H6 |
114.838 |
|
H7 |
N4 |
H8 |
114.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.