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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
PBEPBE/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1334 |
|
0.1334 |
0.0014 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3936 |
|
1.3936 |
0.0143 |
0.0000 |
| N3 |
0.0000 |
1.1712 |
-0.6090 |
|
-0.6089 |
-0.0062 |
1.1712 |
| N4 |
0.0000 |
-1.1712 |
-0.6090 |
|
-0.6089 |
-0.0062 |
-1.1712 |
| H5 |
-0.0000 |
2.0407 |
-0.0898 |
|
-0.0898 |
-0.0009 |
2.0407 |
| H6 |
-0.0003 |
1.2063 |
-1.6221 |
|
-1.6220 |
-0.0169 |
1.2063 |
| H7 |
0.0000 |
-2.0407 |
-0.0898 |
|
-0.0898 |
-0.0009 |
-2.0407 |
| H8 |
0.0003 |
-1.2063 |
-1.6221 |
|
-1.6220 |
-0.0164 |
-1.2063 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2603 |
1.3867 |
1.3867 |
2.0528 |
2.1300 |
2.0528 |
2.1300 |
| O2 |
1.2603 |
| 2.3200 |
2.3200 |
2.5229 |
3.2481 |
2.5229 |
3.2481 |
| N3 |
1.3867 |
2.3200 |
| 2.3425 |
1.0126 |
1.0138 |
3.2536 |
2.5844 |
| N4 |
1.3867 |
2.3200 |
2.3425 |
| 3.2536 |
2.5844 |
1.0126 |
1.0138 |
| H5 |
2.0528 |
2.5229 |
1.0126 |
3.2536 |
| 1.7447 |
4.0813 |
3.5903 |
| H6 |
2.1300 |
3.2481 |
1.0138 |
2.5844 |
1.7447 |
| 3.5903 |
2.4125 |
| H7 |
2.0528 |
2.5229 |
3.2536 |
1.0126 |
4.0813 |
3.5903 |
| 1.7447 |
| H8 |
2.1300 |
3.2481 |
2.5844 |
1.0138 |
3.5903 |
2.4125 |
1.7447 |
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Maximum atom distance is 4.0813Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.367 |
|
O2 |
C1 |
N4 |
122.367 |
|
N3 |
C1 |
N4 |
115.266 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.793 |
|
C1 |
N3 |
H6 |
124.346 |
|
C1 |
N4 |
H7 |
116.793 |
|
C1 |
N4 |
H8 |
124.346 |
|
H5 |
N3 |
H6 |
118.861 |
|
H7 |
N4 |
H8 |
118.861 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.