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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1472 |
|
0.0000 |
0.1472 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3606 |
|
0.0000 |
1.3606 |
0.0000 |
| N3 |
-0.1348 |
1.1537 |
-0.6137 |
|
1.1473 |
-0.6137 |
-0.1815 |
| N4 |
0.1348 |
-1.1537 |
-0.6137 |
|
-1.1473 |
-0.6137 |
0.1815 |
| H5 |
0.0000 |
1.9934 |
-0.0714 |
|
1.9918 |
-0.0714 |
-0.0809 |
| H6 |
0.3156 |
1.1706 |
-1.5165 |
|
1.1824 |
-1.5165 |
0.2678 |
| H7 |
0.0000 |
-1.9934 |
-0.0714 |
|
-1.9918 |
-0.0714 |
0.0809 |
| H8 |
-0.3156 |
-1.1706 |
-1.5165 |
|
-1.1824 |
-1.5165 |
-0.2678 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2133 |
1.3886 |
1.3886 |
2.0054 |
2.0587 |
2.0054 |
2.0587 |
| O2 |
1.2133 |
| 2.2907 |
2.2907 |
2.4544 |
3.1221 |
2.4544 |
3.1221 |
| N3 |
1.3886 |
2.2907 |
| 2.3231 |
1.0087 |
1.0090 |
3.1964 |
2.5000 |
| N4 |
1.3886 |
2.2907 |
2.3231 |
| 3.1964 |
2.5000 |
1.0087 |
1.0090 |
| H5 |
2.0054 |
2.4544 |
1.0087 |
3.1964 |
| 1.6927 |
3.9869 |
3.4927 |
| H6 |
2.0587 |
3.1221 |
1.0090 |
2.5000 |
1.6927 |
| 3.4927 |
2.4247 |
| H7 |
2.0054 |
2.4544 |
3.1964 |
1.0087 |
3.9869 |
3.4927 |
| 1.6927 |
| H8 |
2.0587 |
3.1221 |
2.5000 |
1.0090 |
3.4927 |
2.4247 |
1.6927 |
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Maximum atom distance is 3.9869Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.324 |
|
O2 |
C1 |
N4 |
123.324 |
|
N3 |
C1 |
N4 |
113.352 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.185 |
|
C1 |
N3 |
H6 |
118.307 |
|
C1 |
N4 |
H7 |
113.185 |
|
C1 |
N4 |
H8 |
118.307 |
|
H5 |
N3 |
H6 |
114.545 |
|
H7 |
N4 |
H8 |
114.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.