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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/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1448 |
|
0.1446 |
0.0061 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3539 |
|
1.3527 |
0.0568 |
0.0000 |
| N3 |
0.0000 |
1.1577 |
-0.6100 |
|
-0.6095 |
-0.0256 |
1.1577 |
| N4 |
0.0000 |
-1.1577 |
-0.6100 |
|
-0.6095 |
-0.0256 |
-1.1577 |
| H5 |
0.2278 |
1.9750 |
-0.0715 |
|
-0.0809 |
0.2246 |
1.9750 |
| H6 |
0.4479 |
1.1152 |
-1.5083 |
|
-1.5258 |
0.3842 |
1.1152 |
| H7 |
-0.2278 |
-1.9750 |
-0.0715 |
|
-0.0618 |
-0.2306 |
-1.9750 |
| H8 |
-0.4479 |
-1.1152 |
-1.5083 |
|
-1.4882 |
-0.5108 |
-1.1152 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2091 |
1.3820 |
1.3820 |
1.9998 |
2.0437 |
1.9998 |
2.0437 |
| O2 |
1.2091 |
| 2.2798 |
2.2798 |
2.4462 |
3.1043 |
2.4462 |
3.1043 |
| N3 |
1.3820 |
2.2798 |
| 2.3154 |
1.0049 |
1.0046 |
3.1868 |
2.4847 |
| N4 |
1.3820 |
2.2798 |
2.3154 |
| 3.1868 |
2.4847 |
1.0049 |
1.0046 |
| H5 |
1.9998 |
2.4462 |
1.0049 |
3.1868 |
| 1.6889 |
3.9762 |
3.4742 |
| H6 |
2.0437 |
3.1043 |
1.0046 |
2.4847 |
1.6889 |
| 3.4742 |
2.4035 |
| H7 |
1.9998 |
2.4462 |
3.1868 |
1.0049 |
3.9762 |
3.4742 |
| 1.6889 |
| H8 |
2.0437 |
3.1043 |
2.4847 |
1.0046 |
3.4742 |
2.4035 |
1.6889 |
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Maximum atom distance is 3.9762Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.103 |
|
O2 |
C1 |
N4 |
123.103 |
|
N3 |
C1 |
N4 |
113.794 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.865 |
|
C1 |
N3 |
H6 |
116.927 |
|
C1 |
N4 |
H7 |
112.865 |
|
C1 |
N4 |
H8 |
116.927 |
|
H5 |
N3 |
H6 |
114.366 |
|
H7 |
N4 |
H8 |
114.366 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.