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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/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 |
0.1464 |
|
0.0000 |
0.1464 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3634 |
|
0.0000 |
1.3634 |
0.0000 |
| N3 |
0.0000 |
1.1591 |
-0.6191 |
|
1.1580 |
-0.6191 |
-0.0493 |
| N4 |
0.0000 |
-1.1591 |
-0.6191 |
|
-1.1580 |
-0.6191 |
0.0493 |
| H5 |
0.2233 |
1.9728 |
-0.0699 |
|
1.9805 |
-0.0699 |
0.1392 |
| H6 |
0.5054 |
1.1109 |
-1.4889 |
|
1.1314 |
-1.4889 |
0.4577 |
| H7 |
-0.2233 |
-1.9728 |
-0.0699 |
|
-1.9805 |
-0.0699 |
-0.1392 |
| H8 |
-0.5054 |
-1.1109 |
-1.4889 |
|
-1.1314 |
-1.4889 |
-0.4577 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2170 |
1.3891 |
1.3891 |
1.9971 |
2.0405 |
1.9971 |
2.0405 |
| O2 |
1.2170 |
| 2.2965 |
2.2965 |
2.4487 |
3.1024 |
2.4487 |
3.1024 |
| N3 |
1.3891 |
2.2965 |
| 2.3181 |
1.0068 |
1.0071 |
3.1875 |
2.4829 |
| N4 |
1.3891 |
2.2965 |
2.3181 |
| 3.1875 |
2.4829 |
1.0068 |
1.0071 |
| H5 |
1.9971 |
2.4487 |
1.0068 |
3.1875 |
| 1.6840 |
3.9708 |
3.4718 |
| H6 |
2.0405 |
3.1024 |
1.0071 |
2.4829 |
1.6840 |
| 3.4718 |
2.4409 |
| H7 |
1.9971 |
2.4487 |
3.1875 |
1.0068 |
3.9708 |
3.4718 |
| 1.6840 |
| H8 |
2.0405 |
3.1024 |
2.4829 |
1.0071 |
3.4718 |
2.4409 |
1.6840 |
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Maximum atom distance is 3.9708Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.444 |
|
O2 |
C1 |
N4 |
123.444 |
|
N3 |
C1 |
N4 |
113.112 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.945 |
|
C1 |
N3 |
H6 |
115.852 |
|
C1 |
N4 |
H7 |
111.945 |
|
C1 |
N4 |
H8 |
115.852 |
|
H5 |
N3 |
H6 |
113.486 |
|
H7 |
N4 |
H8 |
113.486 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.