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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
MP2=FULL/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 |
0.1528 |
|
0.0000 |
0.1528 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3999 |
|
0.0000 |
1.3999 |
0.0000 |
| N3 |
0.0000 |
1.1621 |
-0.6262 |
|
1.1618 |
-0.6262 |
-0.0276 |
| N4 |
0.0000 |
-1.1621 |
-0.6262 |
|
-1.1618 |
-0.6262 |
0.0276 |
| H5 |
0.0657 |
2.0310 |
-0.1120 |
|
2.0320 |
-0.1120 |
0.0175 |
| H6 |
0.3818 |
1.1476 |
-1.5629 |
|
1.1563 |
-1.5629 |
0.3545 |
| H7 |
-0.0657 |
-2.0310 |
-0.1120 |
|
-2.0320 |
-0.1120 |
-0.0175 |
| H8 |
-0.3818 |
-1.1476 |
-1.5629 |
|
-1.1563 |
-1.5629 |
-0.3545 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2470 |
1.3991 |
1.3991 |
2.0492 |
2.0991 |
2.0492 |
2.0991 |
| O2 |
1.2470 |
| 2.3357 |
2.3357 |
2.5328 |
3.2001 |
2.5328 |
3.2001 |
| N3 |
1.3991 |
2.3357 |
| 2.3243 |
1.0118 |
1.0116 |
3.2349 |
2.5215 |
| N4 |
1.3991 |
2.3357 |
2.3243 |
| 3.2349 |
2.5215 |
1.0118 |
1.0116 |
| H5 |
2.0492 |
2.5328 |
1.0118 |
3.2349 |
| 1.7278 |
4.0641 |
3.5226 |
| H6 |
2.0991 |
3.2001 |
1.0116 |
2.5215 |
1.7278 |
| 3.5226 |
2.4188 |
| H7 |
2.0492 |
2.5328 |
3.2349 |
1.0118 |
4.0641 |
3.5226 |
| 1.7278 |
| H8 |
2.0991 |
3.2001 |
2.5215 |
1.0116 |
3.5226 |
2.4188 |
1.7278 |
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Maximum atom distance is 4.0641Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.836 |
|
O2 |
C1 |
N4 |
123.836 |
|
N3 |
C1 |
N4 |
112.329 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.490 |
|
C1 |
N3 |
H6 |
120.238 |
|
C1 |
N4 |
H7 |
115.490 |
|
C1 |
N4 |
H8 |
120.238 |
|
H5 |
N3 |
H6 |
117.286 |
|
H7 |
N4 |
H8 |
117.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.