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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
B3LYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1434 |
|
0.0000 |
0.1434 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3596 |
|
0.0000 |
1.3596 |
0.0000 |
| N3 |
0.0000 |
1.1616 |
-0.6090 |
|
1.1609 |
-0.6090 |
-0.0407 |
| N4 |
0.0000 |
-1.1616 |
-0.6090 |
|
-1.1609 |
-0.6090 |
0.0407 |
| H5 |
0.1871 |
1.9943 |
-0.0739 |
|
1.9996 |
-0.0739 |
0.1172 |
| H6 |
0.4044 |
1.1451 |
-1.5319 |
|
1.1586 |
-1.5319 |
0.3640 |
| H7 |
-0.1871 |
-1.9943 |
-0.0739 |
|
-1.9996 |
-0.0739 |
-0.1172 |
| H8 |
-0.4044 |
-1.1451 |
-1.5319 |
|
-1.1586 |
-1.5319 |
-0.3640 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2162 |
1.3840 |
1.3840 |
2.0148 |
2.0692 |
2.0148 |
2.0692 |
| O2 |
1.2162 |
| 2.2858 |
2.2858 |
2.4632 |
3.1362 |
2.4632 |
3.1362 |
| N3 |
1.3840 |
2.2858 |
| 2.3232 |
1.0074 |
1.0077 |
3.2064 |
2.5172 |
| N4 |
1.3840 |
2.2858 |
2.3232 |
| 3.2064 |
2.5172 |
1.0074 |
1.0077 |
| H5 |
2.0148 |
2.4632 |
1.0074 |
3.2064 |
| 1.7012 |
4.0061 |
3.5116 |
| H6 |
2.0692 |
3.1362 |
1.0077 |
2.5172 |
1.7012 |
| 3.5116 |
2.4289 |
| H7 |
2.0148 |
2.4632 |
3.2064 |
1.0074 |
4.0061 |
3.5116 |
| 1.7012 |
| H8 |
2.0692 |
3.1362 |
2.5172 |
1.0077 |
3.5116 |
2.4289 |
1.7012 |
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Maximum atom distance is 4.0061Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.934 |
|
O2 |
C1 |
N4 |
122.934 |
|
N3 |
C1 |
N4 |
114.132 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.889 |
|
C1 |
N3 |
H6 |
118.959 |
|
C1 |
N4 |
H7 |
113.889 |
|
C1 |
N4 |
H8 |
118.959 |
|
H5 |
N3 |
H6 |
115.181 |
|
H7 |
N4 |
H8 |
115.181 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.