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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)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
TPSSh/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 |
0.1325 |
|
0.1325 |
0.0011 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3876 |
|
1.3875 |
0.0114 |
0.0000 |
| N3 |
0.0000 |
1.1670 |
-0.6060 |
|
-0.6060 |
-0.0050 |
1.1670 |
| N4 |
0.0000 |
-1.1670 |
-0.6060 |
|
-0.6060 |
-0.0050 |
-1.1670 |
| H5 |
0.0000 |
2.0333 |
-0.0933 |
|
-0.0933 |
-0.0008 |
2.0333 |
| H6 |
-0.0001 |
1.1993 |
-1.6128 |
|
-1.6127 |
-0.0134 |
1.1993 |
| H7 |
-0.0000 |
-2.0333 |
-0.0933 |
|
-0.0933 |
-0.0008 |
-2.0333 |
| H8 |
0.0001 |
-1.1993 |
-1.6128 |
|
-1.6127 |
-0.0132 |
-1.1993 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2550 |
1.3811 |
1.3811 |
2.0459 |
2.1177 |
2.0459 |
2.1177 |
| O2 |
1.2550 |
| 2.3100 |
2.3100 |
2.5155 |
3.2312 |
2.5155 |
3.2312 |
| N3 |
1.3811 |
2.3100 |
| 2.3340 |
1.0067 |
1.0073 |
3.2411 |
2.5716 |
| N4 |
1.3811 |
2.3100 |
2.3340 |
| 3.2411 |
2.5716 |
1.0067 |
1.0073 |
| H5 |
2.0459 |
2.5155 |
1.0067 |
3.2411 |
| 1.7334 |
4.0667 |
3.5719 |
| H6 |
2.1177 |
3.2312 |
1.0073 |
2.5716 |
1.7334 |
| 3.5719 |
2.3986 |
| H7 |
2.0459 |
2.5155 |
3.2411 |
1.0067 |
4.0667 |
3.5719 |
| 1.7334 |
| H8 |
2.1177 |
3.2312 |
2.5716 |
1.0073 |
3.5719 |
2.3986 |
1.7334 |
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Maximum atom distance is 4.0667Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.327 |
|
O2 |
C1 |
N4 |
122.327 |
|
N3 |
C1 |
N4 |
115.345 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
117.058 |
|
C1 |
N3 |
H6 |
124.164 |
|
C1 |
N4 |
H7 |
117.058 |
|
C1 |
N4 |
H8 |
124.164 |
|
H5 |
N3 |
H6 |
118.778 |
|
H7 |
N4 |
H8 |
118.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.