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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 NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
HSEh1PBE/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1420 |
|
0.1420 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3592 |
|
1.3592 |
0.0002 |
0.0000 |
| N3 |
0.0000 |
1.1572 |
-0.6127 |
|
-0.6127 |
-0.0001 |
1.1572 |
| N4 |
0.0000 |
-1.1572 |
-0.6127 |
|
-0.6127 |
-0.0001 |
-1.1572 |
| H5 |
0.2074 |
1.9761 |
-0.0629 |
|
-0.0629 |
0.2074 |
1.9761 |
| H6 |
0.4570 |
1.1296 |
-1.5112 |
|
-1.5112 |
0.4567 |
1.1296 |
| H7 |
-0.2074 |
-1.9761 |
-0.0629 |
|
-0.0629 |
-0.2074 |
-1.9761 |
| H8 |
-0.4570 |
-1.1296 |
-1.5112 |
|
-1.5111 |
-0.4572 |
-1.1296 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2172 |
1.3816 |
1.3816 |
1.9975 |
2.0537 |
1.9975 |
2.0537 |
| O2 |
1.2172 |
| 2.2863 |
2.2863 |
2.4434 |
3.1183 |
2.4434 |
3.1183 |
| N3 |
1.3816 |
2.2863 |
| 2.3145 |
1.0079 |
1.0084 |
3.1880 |
2.4992 |
| N4 |
1.3816 |
2.2863 |
2.3145 |
| 3.1880 |
2.4992 |
1.0079 |
1.0084 |
| H5 |
1.9975 |
2.4434 |
1.0079 |
3.1880 |
| 1.6960 |
3.9739 |
3.4906 |
| H6 |
2.0537 |
3.1183 |
1.0084 |
2.4992 |
1.6960 |
| 3.4906 |
2.4371 |
| H7 |
1.9975 |
2.4434 |
3.1880 |
1.0079 |
3.9739 |
3.4906 |
| 1.6960 |
| H8 |
2.0537 |
3.1183 |
2.4992 |
1.0084 |
3.4906 |
2.4371 |
1.6960 |
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Maximum atom distance is 3.9739Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.110 |
|
O2 |
C1 |
N4 |
123.110 |
|
N3 |
C1 |
N4 |
113.780 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.494 |
|
C1 |
N3 |
H6 |
117.631 |
|
C1 |
N4 |
H7 |
112.494 |
|
C1 |
N4 |
H8 |
117.631 |
|
H5 |
N3 |
H6 |
114.519 |
|
H7 |
N4 |
H8 |
114.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.