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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
TPSSh/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 |
0.1466 |
|
0.1465 |
0.0055 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3638 |
|
1.3629 |
0.0514 |
0.0000 |
| N3 |
0.0000 |
1.1627 |
-0.6166 |
|
-0.6162 |
-0.0232 |
1.1627 |
| N4 |
0.0000 |
-1.1627 |
-0.6166 |
|
-0.6162 |
-0.0232 |
-1.1627 |
| H5 |
0.2217 |
1.9824 |
-0.0704 |
|
-0.0787 |
0.2188 |
1.9824 |
| H6 |
0.4747 |
1.1311 |
-1.5086 |
|
-1.5254 |
0.4174 |
1.1311 |
| H7 |
-0.2217 |
-1.9824 |
-0.0704 |
|
-0.0620 |
-0.2241 |
-1.9824 |
| H8 |
-0.4747 |
-1.1311 |
-1.5086 |
|
-1.4896 |
-0.5312 |
-1.1311 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2172 |
1.3909 |
1.3909 |
2.0065 |
2.0602 |
2.0065 |
2.0602 |
| O2 |
1.2172 |
| 2.2965 |
2.2965 |
2.4568 |
3.1234 |
2.4568 |
3.1234 |
| N3 |
1.3909 |
2.2965 |
| 2.3255 |
1.0096 |
1.0109 |
3.1999 |
2.5065 |
| N4 |
1.3909 |
2.2965 |
2.3255 |
| 3.1999 |
2.5065 |
1.0096 |
1.0109 |
| H5 |
2.0065 |
2.4568 |
1.0096 |
3.1999 |
| 1.6903 |
3.9895 |
3.4996 |
| H6 |
2.0602 |
3.1234 |
1.0109 |
2.5065 |
1.6903 |
| 3.4996 |
2.4533 |
| H7 |
2.0065 |
2.4568 |
3.1999 |
1.0096 |
3.9895 |
3.4996 |
| 1.6903 |
| H8 |
2.0602 |
3.1234 |
2.5065 |
1.0109 |
3.4996 |
2.4533 |
1.6903 |
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Maximum atom distance is 3.9895Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.282 |
|
O2 |
C1 |
N4 |
123.282 |
|
N3 |
C1 |
N4 |
113.437 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.445 |
|
C1 |
N3 |
H6 |
117.260 |
|
C1 |
N4 |
H7 |
112.445 |
|
C1 |
N4 |
H8 |
117.260 |
|
H5 |
N3 |
H6 |
113.560 |
|
H7 |
N4 |
H8 |
113.560 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.