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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
B2PLYP/cc-pVTZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.1473 |
|
0.0000 |
0.1473 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3608 |
|
0.0000 |
1.3608 |
0.0000 |
N3 |
0.0000 |
1.1580 |
-0.6127 |
|
1.1570 |
-0.6127 |
-0.0459 |
N4 |
0.0000 |
-1.1580 |
-0.6127 |
|
-1.1570 |
-0.6127 |
0.0459 |
H5 |
0.2039 |
1.9841 |
-0.0778 |
|
1.9907 |
-0.0778 |
0.1251 |
H6 |
0.4349 |
1.1267 |
-1.5187 |
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1.1430 |
-1.5187 |
0.3899 |
H7 |
-0.2039 |
-1.9841 |
-0.0778 |
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-1.9907 |
-0.0778 |
-0.1251 |
H8 |
-0.4349 |
-1.1267 |
-1.5187 |
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-1.1430 |
-1.5187 |
-0.3899 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.2136 |
1.3851 |
1.3851 |
2.0072 |
2.0577 |
2.0072 |
2.0577 |
O2 |
1.2136 |
| 2.2882 |
2.2882 |
2.4593 |
3.1225 |
2.4593 |
3.1225 |
N3 |
1.3851 |
2.2882 |
| 2.3159 |
1.0051 |
1.0054 |
3.1938 |
2.4959 |
N4 |
1.3851 |
2.2882 |
2.3159 |
| 3.1938 |
2.4959 |
1.0051 |
1.0054 |
H5 |
2.0072 |
2.4593 |
1.0051 |
3.1938 |
| 1.6926 |
3.9892 |
3.4873 |
H6 |
2.0577 |
3.1225 |
1.0054 |
2.4959 |
1.6926 |
| 3.4873 |
2.4154 |
H7 |
2.0072 |
2.4593 |
3.1938 |
1.0051 |
3.9892 |
3.4873 |
| 1.6926 |
H8 |
2.0577 |
3.1225 |
2.4959 |
1.0054 |
3.4873 |
2.4154 |
1.6926 |
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Maximum atom distance is 3.9892Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
123.278 |
|
O2 |
C1 |
N4 |
123.278 |
N3 |
C1 |
N4 |
113.445 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
113.276 |
|
C1 |
N3 |
H6 |
117.930 |
C1 |
N4 |
H7 |
113.276 |
|
C1 |
N4 |
H8 |
117.930 |
H5 |
N3 |
H6 |
114.668 |
|
H7 |
N4 |
H8 |
114.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.