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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
MP2/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1502 |
|
0.1501 |
0.0058 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3657 |
|
1.3647 |
0.0530 |
0.0000 |
| N3 |
0.0000 |
1.1569 |
-0.6173 |
|
-0.6168 |
-0.0240 |
1.1569 |
| N4 |
0.0000 |
-1.1569 |
-0.6173 |
|
-0.6168 |
-0.0240 |
-1.1569 |
| H5 |
0.2060 |
1.9811 |
-0.0778 |
|
-0.0858 |
0.2028 |
1.9811 |
| H6 |
0.4554 |
1.1206 |
-1.5146 |
|
-1.5312 |
0.3963 |
1.1206 |
| H7 |
-0.2060 |
-1.9811 |
-0.0778 |
|
-0.0698 |
-0.2089 |
-1.9811 |
| H8 |
-0.4554 |
-1.1206 |
-1.5146 |
|
-1.4958 |
-0.5139 |
-1.1206 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2155 |
1.3884 |
1.3884 |
2.0048 |
2.0579 |
2.0048 |
2.0579 |
| O2 |
1.2155 |
| 2.2959 |
2.2959 |
2.4599 |
3.1241 |
2.4599 |
3.1241 |
| N3 |
1.3884 |
2.2959 |
| 2.3139 |
1.0064 |
1.0069 |
3.1907 |
2.4899 |
| N4 |
1.3884 |
2.2959 |
2.3139 |
| 3.1907 |
2.4899 |
1.0064 |
1.0069 |
| H5 |
2.0048 |
2.4599 |
1.0064 |
3.1907 |
| 1.6932 |
3.9836 |
3.4817 |
| H6 |
2.0579 |
3.1241 |
1.0069 |
2.4899 |
1.6932 |
| 3.4817 |
2.4193 |
| H7 |
2.0048 |
2.4599 |
3.1907 |
1.0064 |
3.9836 |
3.4817 |
| 1.6932 |
| H8 |
2.0579 |
3.1241 |
2.4899 |
1.0069 |
3.4817 |
2.4193 |
1.6932 |
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Maximum atom distance is 3.9836Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.561 |
|
O2 |
C1 |
N4 |
123.561 |
|
N3 |
C1 |
N4 |
112.877 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.711 |
|
C1 |
N3 |
H6 |
117.555 |
|
C1 |
N4 |
H7 |
112.711 |
|
C1 |
N4 |
H8 |
117.555 |
|
H5 |
N3 |
H6 |
114.498 |
|
H7 |
N4 |
H8 |
114.498 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.