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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
HSEh1PBE/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 |
0.1451 |
|
0.1449 |
0.0055 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3558 |
|
1.3548 |
0.0517 |
0.0000 |
| N3 |
0.0000 |
1.1559 |
-0.6119 |
|
-0.6115 |
-0.0234 |
1.1559 |
| N4 |
0.0000 |
-1.1559 |
-0.6119 |
|
-0.6115 |
-0.0234 |
-1.1559 |
| H5 |
0.2023 |
1.9783 |
-0.0681 |
|
-0.0758 |
0.1995 |
1.9783 |
| H6 |
0.4614 |
1.1299 |
-1.5068 |
|
-1.5233 |
0.4036 |
1.1299 |
| H7 |
-0.2023 |
-1.9783 |
-0.0681 |
|
-0.0604 |
-0.2047 |
-1.9783 |
| H8 |
-0.4614 |
-1.1299 |
-1.5068 |
|
-1.4881 |
-0.5186 |
-1.1299 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2108 |
1.3817 |
1.3817 |
2.0000 |
2.0538 |
2.0000 |
2.0538 |
| O2 |
1.2108 |
| 2.2821 |
2.2821 |
2.4458 |
3.1119 |
2.4458 |
3.1119 |
| N3 |
1.3817 |
2.2821 |
| 2.3119 |
1.0064 |
1.0072 |
3.1875 |
2.4978 |
| N4 |
1.3817 |
2.2821 |
2.3119 |
| 3.1875 |
2.4978 |
1.0064 |
1.0072 |
| H5 |
2.0000 |
2.4458 |
1.0064 |
3.1875 |
| 1.6901 |
3.9771 |
3.4887 |
| H6 |
2.0538 |
3.1119 |
1.0072 |
2.4978 |
1.6901 |
| 3.4887 |
2.4410 |
| H7 |
2.0000 |
2.4458 |
3.1875 |
1.0064 |
3.9771 |
3.4887 |
| 1.6901 |
| H8 |
2.0538 |
3.1119 |
2.4978 |
1.0072 |
3.4887 |
2.4410 |
1.6901 |
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Maximum atom distance is 3.9771Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.219 |
|
O2 |
C1 |
N4 |
123.219 |
|
N3 |
C1 |
N4 |
113.562 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.802 |
|
C1 |
N3 |
H6 |
117.719 |
|
C1 |
N4 |
H7 |
112.802 |
|
C1 |
N4 |
H8 |
117.719 |
|
H5 |
N3 |
H6 |
114.149 |
|
H7 |
N4 |
H8 |
114.149 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.