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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/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1308 |
|
0.0000 |
0.1308 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3971 |
|
0.0000 |
1.3971 |
0.0000 |
| N3 |
0.0000 |
1.1819 |
-0.6105 |
|
1.1819 |
-0.6105 |
-0.0000 |
| N4 |
0.0000 |
-1.1819 |
-0.6105 |
|
-1.1819 |
-0.6105 |
0.0000 |
| H5 |
0.0001 |
2.0451 |
-0.0884 |
|
2.0451 |
-0.0884 |
0.0001 |
| H6 |
0.0002 |
1.2129 |
-1.6191 |
|
1.2129 |
-1.6191 |
0.0002 |
| H7 |
-0.0001 |
-2.0451 |
-0.0884 |
|
-2.0451 |
-0.0884 |
-0.0001 |
| H8 |
-0.0002 |
-1.2129 |
-1.6191 |
|
-1.2129 |
-1.6191 |
-0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2664 |
1.3951 |
1.3951 |
2.0568 |
2.1292 |
2.0568 |
2.1292 |
| O2 |
1.2664 |
| 2.3297 |
2.3297 |
2.5277 |
3.2510 |
2.5277 |
3.2510 |
| N3 |
1.3951 |
2.3297 |
| 2.3638 |
1.0088 |
1.0091 |
3.2690 |
2.5986 |
| N4 |
1.3951 |
2.3297 |
2.3638 |
| 3.2690 |
2.5986 |
1.0088 |
1.0091 |
| H5 |
2.0568 |
2.5277 |
1.0088 |
3.2690 |
| 1.7423 |
4.0902 |
3.5997 |
| H6 |
2.1292 |
3.2510 |
1.0091 |
2.5986 |
1.7423 |
| 3.5997 |
2.4259 |
| H7 |
2.0568 |
2.5277 |
3.2690 |
1.0088 |
4.0902 |
3.5997 |
| 1.7423 |
| H8 |
2.1292 |
3.2510 |
2.5986 |
1.0091 |
3.5997 |
2.4259 |
1.7423 |
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Maximum atom distance is 4.0902Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.095 |
|
O2 |
C1 |
N4 |
122.095 |
|
N3 |
C1 |
N4 |
115.810 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.736 |
|
C1 |
N3 |
H6 |
123.857 |
|
C1 |
N4 |
H7 |
116.736 |
|
C1 |
N4 |
H8 |
123.857 |
|
H5 |
N3 |
H6 |
119.407 |
|
H7 |
N4 |
H8 |
119.407 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.