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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
MP2=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1484 |
|
0.1483 |
0.0057 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3637 |
|
1.3627 |
0.0527 |
0.0000 |
| N3 |
-0.1224 |
1.1509 |
-0.6201 |
|
-0.6149 |
-0.1463 |
1.1509 |
| N4 |
0.1224 |
-1.1509 |
-0.6201 |
|
-0.6243 |
0.0983 |
-1.1509 |
| H5 |
0.0000 |
1.9858 |
-0.0706 |
|
-0.0705 |
-0.0027 |
1.9858 |
| H6 |
0.3873 |
1.1577 |
-1.4889 |
|
-1.5027 |
0.3295 |
1.1577 |
| H7 |
0.0000 |
-1.9858 |
-0.0706 |
|
-0.0705 |
-0.0027 |
-1.9858 |
| H8 |
-0.3873 |
-1.1577 |
-1.4889 |
|
-1.4728 |
-0.4446 |
-1.1577 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2153 |
1.3892 |
1.3892 |
1.9978 |
2.0422 |
1.9978 |
2.0422 |
| O2 |
1.2153 |
| 2.2967 |
2.2967 |
2.4496 |
3.1028 |
2.4496 |
3.1028 |
| N3 |
1.3892 |
2.2967 |
| 2.3147 |
1.0070 |
1.0073 |
3.1868 |
2.4808 |
| N4 |
1.3892 |
2.2967 |
2.3147 |
| 3.1868 |
2.4808 |
1.0070 |
1.0073 |
| H5 |
1.9978 |
2.4496 |
1.0070 |
3.1868 |
| 1.6874 |
3.9716 |
3.4703 |
| H6 |
2.0422 |
3.1028 |
1.0073 |
2.4808 |
1.6874 |
| 3.4703 |
2.4415 |
| H7 |
1.9978 |
2.4496 |
3.1868 |
1.0070 |
3.9716 |
3.4703 |
| 1.6874 |
| H8 |
2.0422 |
3.1028 |
2.4808 |
1.0073 |
3.4703 |
2.4415 |
1.6874 |
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Maximum atom distance is 3.9716Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.582 |
|
O2 |
C1 |
N4 |
123.582 |
|
N3 |
C1 |
N4 |
112.837 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.984 |
|
C1 |
N3 |
H6 |
115.982 |
|
C1 |
N4 |
H7 |
111.984 |
|
C1 |
N4 |
H8 |
115.982 |
|
H5 |
N3 |
H6 |
113.802 |
|
H7 |
N4 |
H8 |
113.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.