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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)
1A1 C2V
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
B2PLYP/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1417 |
|
0.1417 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3669 |
|
1.3669 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1579 |
-0.6002 |
|
-0.6002 |
0.0000 |
1.1579 |
| N4 |
0.0000 |
-1.1579 |
-0.6002 |
|
-0.6002 |
0.0000 |
-1.1579 |
| H5 |
0.0000 |
2.0207 |
-0.0885 |
|
-0.0885 |
0.0000 |
2.0207 |
| H6 |
0.0000 |
1.1837 |
-1.6028 |
|
-1.6028 |
0.0000 |
1.1837 |
| H7 |
0.0000 |
-2.0207 |
-0.0885 |
|
-0.0885 |
0.0000 |
-2.0207 |
| H8 |
0.0000 |
-1.1837 |
-1.6028 |
|
-1.6028 |
0.0000 |
-1.1837 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2252 |
1.3751 |
1.3751 |
2.0338 |
2.1082 |
2.0338 |
2.1082 |
| O2 |
1.2252 |
| 2.2826 |
2.2826 |
2.4903 |
3.1969 |
2.4903 |
3.1969 |
| N3 |
1.3751 |
2.2826 |
| 2.3158 |
1.0031 |
1.0030 |
3.2195 |
2.5472 |
| N4 |
1.3751 |
2.2826 |
2.3158 |
| 3.2195 |
2.5472 |
1.0031 |
1.0030 |
| H5 |
2.0338 |
2.4903 |
1.0031 |
3.2195 |
| 1.7302 |
4.0414 |
3.5442 |
| H6 |
2.1082 |
3.1969 |
1.0030 |
2.5472 |
1.7302 |
| 3.5442 |
2.3674 |
| H7 |
2.0338 |
2.4903 |
3.2195 |
1.0031 |
4.0414 |
3.5442 |
| 1.7302 |
| H8 |
2.1082 |
3.1969 |
2.5472 |
1.0030 |
3.5442 |
2.3674 |
1.7302 |
|
Maximum atom distance is 4.0414Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.648 |
|
O2 |
C1 |
N4 |
122.648 |
|
N3 |
C1 |
N4 |
114.704 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.684 |
|
C1 |
N3 |
H6 |
124.122 |
|
C1 |
N4 |
H7 |
116.684 |
|
C1 |
N4 |
H8 |
124.122 |
|
H5 |
N3 |
H6 |
119.194 |
|
H7 |
N4 |
H8 |
119.194 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.