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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
HSEh1PBE/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1440 |
|
0.0000 |
0.1440 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3591 |
|
0.0000 |
1.3591 |
0.0000 |
| N3 |
0.0000 |
1.1586 |
-0.6149 |
|
1.1575 |
-0.6149 |
-0.0506 |
| N4 |
0.0000 |
-1.1586 |
-0.6149 |
|
-1.1575 |
-0.6149 |
0.0506 |
| H5 |
0.2446 |
1.9725 |
-0.0621 |
|
1.9813 |
-0.0621 |
0.1582 |
| H6 |
0.4902 |
1.1145 |
-1.5016 |
|
1.1349 |
-1.5016 |
0.4411 |
| H7 |
-0.2446 |
-1.9725 |
-0.0621 |
|
-1.9813 |
-0.0621 |
-0.1582 |
| H8 |
-0.4902 |
-1.1145 |
-1.5016 |
|
-1.1349 |
-1.5016 |
-0.4411 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2151 |
1.3850 |
1.3850 |
1.9982 |
2.0470 |
1.9982 |
2.0470 |
| O2 |
1.2151 |
| 2.2889 |
2.2889 |
2.4434 |
3.1090 |
2.4434 |
3.1090 |
| N3 |
1.3850 |
2.2889 |
| 2.3172 |
1.0138 |
1.0141 |
3.1889 |
2.4887 |
| N4 |
1.3850 |
2.2889 |
2.3172 |
| 3.1889 |
2.4887 |
1.0138 |
1.0141 |
| H5 |
1.9982 |
2.4434 |
1.0138 |
3.1889 |
| 1.6936 |
3.9752 |
3.4845 |
| H6 |
2.0470 |
3.1090 |
1.0141 |
2.4887 |
1.6936 |
| 3.4845 |
2.4352 |
| H7 |
1.9982 |
2.4434 |
3.1889 |
1.0138 |
3.9752 |
3.4845 |
| 1.6936 |
| H8 |
2.0470 |
3.1090 |
2.4887 |
1.0141 |
3.4845 |
2.4352 |
1.6936 |
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Maximum atom distance is 3.9752Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.226 |
|
O2 |
C1 |
N4 |
123.226 |
|
N3 |
C1 |
N4 |
113.547 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.886 |
|
C1 |
N3 |
H6 |
116.279 |
|
C1 |
N4 |
H7 |
111.886 |
|
C1 |
N4 |
H8 |
116.279 |
|
H5 |
N3 |
H6 |
113.266 |
|
H7 |
N4 |
H8 |
113.266 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.