|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1477 |
|
0.1476 |
0.0064 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3980 |
|
1.3967 |
0.0606 |
0.0000 |
| N3 |
0.0000 |
1.1640 |
-0.6159 |
|
-0.6153 |
-0.0267 |
1.1640 |
| N4 |
0.0000 |
-1.1640 |
-0.6159 |
|
-0.6153 |
-0.0267 |
-1.1640 |
| H5 |
-0.0222 |
2.0439 |
-0.1031 |
|
-0.1021 |
-0.0266 |
2.0439 |
| H6 |
-0.1708 |
1.1789 |
-1.6212 |
|
-1.6122 |
-0.2410 |
1.1789 |
| H7 |
0.0222 |
-2.0439 |
-0.1031 |
|
-0.1040 |
0.0177 |
-2.0439 |
| H8 |
0.1708 |
-1.1789 |
-1.6212 |
|
-1.6270 |
0.1003 |
-1.1789 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2503 |
1.3921 |
1.3921 |
2.0594 |
2.1326 |
2.0594 |
2.1326 |
| O2 |
1.2503 |
| 2.3261 |
2.3261 |
2.5361 |
3.2457 |
2.5361 |
3.2457 |
| N3 |
1.3921 |
2.3261 |
| 2.3279 |
1.0187 |
1.0198 |
3.2487 |
2.5551 |
| N4 |
1.3921 |
2.3261 |
2.3279 |
| 3.2487 |
2.5551 |
1.0187 |
1.0198 |
| H5 |
2.0594 |
2.5361 |
1.0187 |
3.2487 |
| 1.7535 |
4.0881 |
3.5676 |
| H6 |
2.1326 |
3.2457 |
1.0198 |
2.5551 |
1.7535 |
| 3.5676 |
2.3824 |
| H7 |
2.0594 |
2.5361 |
3.2487 |
1.0187 |
4.0881 |
3.5676 |
| 1.7535 |
| H8 |
2.1326 |
3.2457 |
2.5551 |
1.0198 |
3.5676 |
2.3824 |
1.7535 |
|
Maximum atom distance is 4.0881Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.265 |
|
O2 |
C1 |
N4 |
123.265 |
|
N3 |
C1 |
N4 |
113.469 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.500 |
|
C1 |
N3 |
H6 |
123.568 |
|
C1 |
N4 |
H7 |
116.500 |
|
C1 |
N4 |
H8 |
123.568 |
|
H5 |
N3 |
H6 |
118.678 |
|
H7 |
N4 |
H8 |
118.678 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.