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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
PBEPBE/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1474 |
|
0.1473 |
0.0056 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3710 |
|
1.3700 |
0.0522 |
0.0000 |
| N3 |
0.0000 |
1.1671 |
-0.6199 |
|
-0.6194 |
-0.0236 |
1.1671 |
| N4 |
0.0000 |
-1.1671 |
-0.6199 |
|
-0.6194 |
-0.0236 |
-1.1671 |
| H5 |
0.2547 |
1.9813 |
-0.0674 |
|
-0.0771 |
0.2519 |
1.9813 |
| H6 |
0.4726 |
1.1257 |
-1.5197 |
|
-1.5366 |
0.4143 |
1.1257 |
| H7 |
-0.2547 |
-1.9813 |
-0.0674 |
|
-0.0577 |
-0.2570 |
-1.9813 |
| H8 |
-0.4726 |
-1.1257 |
-1.5197 |
|
-1.5006 |
-0.5301 |
-1.1257 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2235 |
1.3967 |
1.3967 |
2.0092 |
2.0663 |
2.0092 |
2.0663 |
| O2 |
1.2235 |
| 2.3077 |
2.3077 |
2.4616 |
3.1379 |
2.4616 |
3.1379 |
| N3 |
1.3967 |
2.3077 |
| 2.3342 |
1.0164 |
1.0172 |
3.2066 |
2.5079 |
| N4 |
1.3967 |
2.3077 |
2.3342 |
| 3.2066 |
2.5079 |
1.0164 |
1.0172 |
| H5 |
2.0092 |
2.4616 |
1.0164 |
3.2066 |
| 1.6996 |
3.9953 |
3.5059 |
| H6 |
2.0663 |
3.1379 |
1.0172 |
2.5079 |
1.6996 |
| 3.5059 |
2.4417 |
| H7 |
2.0092 |
2.4616 |
3.2066 |
1.0164 |
3.9953 |
3.5059 |
| 1.6996 |
| H8 |
2.0663 |
3.1379 |
2.5079 |
1.0172 |
3.5059 |
2.4417 |
1.6996 |
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Maximum atom distance is 3.9953Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.322 |
|
O2 |
C1 |
N4 |
123.322 |
|
N3 |
C1 |
N4 |
113.356 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.767 |
|
C1 |
N3 |
H6 |
116.868 |
|
C1 |
N4 |
H7 |
111.767 |
|
C1 |
N4 |
H8 |
116.868 |
|
H5 |
N3 |
H6 |
113.392 |
|
H7 |
N4 |
H8 |
113.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.