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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)
1A1 C2V
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
B2PLYP=FULL/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1416 |
|
0.0000 |
0.1416 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3594 |
|
0.0000 |
1.3594 |
0.0000 |
| N3 |
0.0000 |
1.1544 |
-0.5966 |
|
1.1544 |
-0.5966 |
0.0000 |
| N4 |
0.0000 |
-1.1544 |
-0.5966 |
|
-1.1544 |
-0.5966 |
0.0000 |
| H5 |
0.0000 |
2.0171 |
-0.0903 |
|
2.0171 |
-0.0903 |
0.0000 |
| H6 |
0.0000 |
1.1741 |
-1.5961 |
|
1.1741 |
-1.5961 |
0.0000 |
| H7 |
0.0000 |
-2.0171 |
-0.0903 |
|
-2.0171 |
-0.0903 |
0.0000 |
| H8 |
0.0000 |
-1.1741 |
-1.5961 |
|
-1.1741 |
-1.5961 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2178 |
1.3702 |
1.3702 |
2.0304 |
2.0972 |
2.0304 |
2.0972 |
| O2 |
1.2178 |
| 2.2712 |
2.2712 |
2.4840 |
3.1802 |
2.4840 |
3.1802 |
| N3 |
1.3702 |
2.2712 |
| 2.3088 |
1.0002 |
0.9997 |
3.2116 |
2.5340 |
| N4 |
1.3702 |
2.2712 |
2.3088 |
| 3.2116 |
2.5340 |
1.0002 |
0.9997 |
| H5 |
2.0304 |
2.4840 |
1.0002 |
3.2116 |
| 1.7257 |
4.0341 |
3.5286 |
| H6 |
2.0972 |
3.1802 |
0.9997 |
2.5340 |
1.7257 |
| 3.5286 |
2.3483 |
| H7 |
2.0304 |
2.4840 |
3.2116 |
1.0002 |
4.0341 |
3.5286 |
| 1.7257 |
| H8 |
2.0972 |
3.1802 |
2.5340 |
0.9997 |
3.5286 |
2.3483 |
1.7257 |
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Maximum atom distance is 4.0341Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.595 |
|
O2 |
C1 |
N4 |
122.595 |
|
N3 |
C1 |
N4 |
114.809 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.998 |
|
C1 |
N3 |
H6 |
123.726 |
|
C1 |
N4 |
H7 |
116.998 |
|
C1 |
N4 |
H8 |
123.726 |
|
H5 |
N3 |
H6 |
119.275 |
|
H7 |
N4 |
H8 |
119.275 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.