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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
M06-2X/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 |
0.1479 |
|
0.0000 |
0.1479 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3551 |
|
0.0000 |
1.3551 |
0.0000 |
| N3 |
0.0000 |
1.1575 |
-0.6131 |
|
1.1566 |
-0.6131 |
-0.0456 |
| N4 |
0.0000 |
-1.1575 |
-0.6131 |
|
-1.1566 |
-0.6131 |
0.0456 |
| H5 |
0.2012 |
1.9819 |
-0.0688 |
|
1.9883 |
-0.0688 |
0.1230 |
| H6 |
0.4718 |
1.1251 |
-1.5036 |
|
1.1428 |
-1.5036 |
0.4271 |
| H7 |
-0.2012 |
-1.9819 |
-0.0688 |
|
-1.9883 |
-0.0688 |
-0.1230 |
| H8 |
-0.4718 |
-1.1251 |
-1.5036 |
|
-1.1428 |
-1.5036 |
-0.4271 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2072 |
1.3853 |
1.3853 |
2.0038 |
2.0533 |
2.0038 |
2.0533 |
| O2 |
1.2072 |
| 2.2834 |
2.2834 |
2.4487 |
3.1082 |
2.4487 |
3.1082 |
| N3 |
1.3853 |
2.2834 |
| 2.3150 |
1.0081 |
1.0083 |
3.1925 |
2.4952 |
| N4 |
1.3853 |
2.2834 |
2.3150 |
| 3.1925 |
2.4952 |
1.0081 |
1.0083 |
| H5 |
2.0038 |
2.4487 |
1.0081 |
3.1925 |
| 1.6929 |
3.9841 |
3.4878 |
| H6 |
2.0533 |
3.1082 |
1.0083 |
2.4952 |
1.6929 |
| 3.4878 |
2.4400 |
| H7 |
2.0038 |
2.4487 |
3.1925 |
1.0081 |
3.9841 |
3.4878 |
| 1.6929 |
| H8 |
2.0533 |
3.1082 |
2.4952 |
1.0083 |
3.4878 |
2.4400 |
1.6929 |
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Maximum atom distance is 3.9841Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.323 |
|
O2 |
C1 |
N4 |
123.323 |
|
N3 |
C1 |
N4 |
113.353 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.749 |
|
C1 |
N3 |
H6 |
117.280 |
|
C1 |
N4 |
H7 |
112.749 |
|
C1 |
N4 |
H8 |
117.280 |
|
H5 |
N3 |
H6 |
114.185 |
|
H7 |
N4 |
H8 |
114.185 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.