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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/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1395 |
|
0.1391 |
-0.0103 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4145 |
|
1.4106 |
-0.1049 |
0.0000 |
| N3 |
-0.0342 |
1.1863 |
-0.6278 |
|
-0.6286 |
0.0124 |
1.1863 |
| N4 |
0.0342 |
-1.1863 |
-0.6278 |
|
-0.6236 |
0.0807 |
-1.1863 |
| H5 |
0.0000 |
2.0528 |
-0.1023 |
|
-0.1020 |
0.0076 |
2.0528 |
| H6 |
0.3155 |
1.1960 |
-1.5793 |
|
-1.5516 |
0.4318 |
1.1960 |
| H7 |
0.0000 |
-2.0528 |
-0.1023 |
|
-0.1020 |
0.0076 |
-2.0528 |
| H8 |
-0.3155 |
-1.1960 |
-1.5793 |
|
-1.5984 |
-0.1976 |
-1.1960 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2750 |
1.4132 |
1.4132 |
2.0670 |
2.1176 |
2.0670 |
2.1176 |
| O2 |
1.2750 |
| 2.3621 |
2.3621 |
2.5524 |
3.2393 |
2.5524 |
3.2393 |
| N3 |
1.4132 |
2.3621 |
| 2.3735 |
1.0140 |
1.0138 |
3.2816 |
2.5806 |
| N4 |
1.4132 |
2.3621 |
2.3735 |
| 3.2816 |
2.5806 |
1.0140 |
1.0138 |
| H5 |
2.0670 |
2.5524 |
1.0140 |
3.2816 |
| 1.7364 |
4.1057 |
3.5827 |
| H6 |
2.1176 |
3.2393 |
1.0138 |
2.5806 |
1.7364 |
| 3.5827 |
2.4739 |
| H7 |
2.0670 |
2.5524 |
3.2816 |
1.0140 |
4.1057 |
3.5827 |
| 1.7364 |
| H8 |
2.1176 |
3.2393 |
2.5806 |
1.0138 |
3.5827 |
2.4739 |
1.7364 |
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Maximum atom distance is 4.1057Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.885 |
|
O2 |
C1 |
N4 |
122.885 |
|
N3 |
C1 |
N4 |
114.230 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.795 |
|
C1 |
N3 |
H6 |
120.618 |
|
C1 |
N4 |
H7 |
115.795 |
|
C1 |
N4 |
H8 |
120.618 |
|
H5 |
N3 |
H6 |
117.807 |
|
H7 |
N4 |
H8 |
117.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.