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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/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1783 |
|
0.1778 |
-0.0135 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4293 |
|
1.4252 |
-0.1081 |
0.0000 |
| N3 |
0.0000 |
1.2083 |
-0.6645 |
|
-0.6626 |
0.0503 |
1.2083 |
| N4 |
0.0000 |
-1.2083 |
-0.6645 |
|
-0.6626 |
0.0503 |
-1.2083 |
| H5 |
0.3835 |
2.0115 |
-0.1035 |
|
-0.0742 |
0.3902 |
2.0115 |
| H6 |
0.6290 |
1.0704 |
-1.4975 |
|
-1.4457 |
0.7405 |
1.0704 |
| H7 |
-0.3835 |
-2.0115 |
-0.1035 |
|
-0.1322 |
-0.3745 |
-2.0115 |
| H8 |
-0.6290 |
-1.0704 |
-1.4975 |
|
-1.5408 |
-0.5140 |
-1.0704 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2510 |
1.4732 |
1.4732 |
2.0670 |
2.0857 |
2.0670 |
2.0857 |
| O2 |
1.2510 |
| 2.4174 |
2.4174 |
2.5578 |
3.1793 |
2.5578 |
3.1793 |
| N3 |
1.4732 |
2.4174 |
| 2.4166 |
1.0521 |
1.0529 |
3.2907 |
2.5064 |
| N4 |
1.4732 |
2.4174 |
2.4166 |
| 3.2907 |
2.5064 |
1.0521 |
1.0529 |
| H5 |
2.0670 |
2.5578 |
1.0521 |
3.2907 |
| 1.6998 |
4.0954 |
3.5308 |
| H6 |
2.0857 |
3.1793 |
1.0529 |
2.5064 |
1.6998 |
| 3.5308 |
2.4831 |
| H7 |
2.0670 |
2.5578 |
3.2907 |
1.0521 |
4.0954 |
3.5308 |
| 1.6998 |
| H8 |
2.0857 |
3.1793 |
2.5064 |
1.0529 |
3.5308 |
2.4831 |
1.6998 |
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Maximum atom distance is 4.0954Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.897 |
|
O2 |
C1 |
N4 |
124.897 |
|
N3 |
C1 |
N4 |
110.205 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.726 |
|
C1 |
N3 |
H6 |
110.197 |
|
C1 |
N4 |
H7 |
108.726 |
|
C1 |
N4 |
H8 |
110.197 |
|
H5 |
N3 |
H6 |
107.704 |
|
H7 |
N4 |
H8 |
107.704 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.