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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
B3LYP/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1399 |
|
0.1396 |
-0.0096 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3645 |
|
1.3612 |
-0.0937 |
0.0000 |
| N3 |
-0.1116 |
1.1601 |
-0.6108 |
|
-0.6171 |
-0.0694 |
1.1601 |
| N4 |
0.1116 |
-1.1601 |
-0.6108 |
|
-0.6017 |
0.1533 |
-1.1601 |
| H5 |
0.0000 |
2.0051 |
-0.0686 |
|
-0.0685 |
0.0047 |
2.0051 |
| H6 |
0.3011 |
1.1848 |
-1.5329 |
|
-1.5086 |
0.4057 |
1.1848 |
| H7 |
0.0000 |
-2.0051 |
-0.0686 |
|
-0.0685 |
0.0047 |
-2.0051 |
| H8 |
-0.3011 |
-1.1848 |
-1.5329 |
|
-1.5500 |
-0.1950 |
-1.1848 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2246 |
1.3863 |
1.3863 |
2.0159 |
2.0719 |
2.0159 |
2.0719 |
| O2 |
1.2246 |
| 2.2935 |
2.2935 |
2.4646 |
3.1447 |
2.4646 |
3.1447 |
| N3 |
1.3863 |
2.2935 |
| 2.3308 |
1.0103 |
1.0105 |
3.2132 |
2.5268 |
| N4 |
1.3863 |
2.2935 |
2.3308 |
| 3.2132 |
2.5268 |
1.0103 |
1.0105 |
| H5 |
2.0159 |
2.4646 |
1.0103 |
3.2132 |
| 1.7052 |
4.0103 |
3.5229 |
| H6 |
2.0719 |
3.1447 |
1.0105 |
2.5268 |
1.7052 |
| 3.5229 |
2.4450 |
| H7 |
2.0159 |
2.4646 |
3.2132 |
1.0103 |
4.0103 |
3.5229 |
| 1.7052 |
| H8 |
2.0719 |
3.1447 |
2.5268 |
1.0105 |
3.5229 |
2.4450 |
1.7052 |
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Maximum atom distance is 4.0103Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.789 |
|
O2 |
C1 |
N4 |
122.789 |
|
N3 |
C1 |
N4 |
114.423 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.605 |
|
C1 |
N3 |
H6 |
118.802 |
|
C1 |
N4 |
H7 |
113.605 |
|
C1 |
N4 |
H8 |
118.802 |
|
H5 |
N3 |
H6 |
115.095 |
|
H7 |
N4 |
H8 |
115.095 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.