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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
B3LYP/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1437 |
|
0.1436 |
0.0063 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3583 |
|
1.3570 |
0.0592 |
0.0000 |
| N3 |
-0.1218 |
1.1546 |
-0.6103 |
|
-0.6044 |
-0.1483 |
1.1546 |
| N4 |
0.1218 |
-1.1546 |
-0.6103 |
|
-0.6151 |
0.0950 |
-1.1546 |
| H5 |
0.0000 |
1.9959 |
-0.0714 |
|
-0.0713 |
-0.0031 |
1.9959 |
| H6 |
0.3082 |
1.1721 |
-1.5205 |
|
-1.5325 |
0.2416 |
1.1721 |
| H7 |
0.0000 |
-1.9959 |
-0.0714 |
|
-0.0713 |
-0.0031 |
-1.9959 |
| H8 |
-0.3082 |
-1.1721 |
-1.5205 |
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-1.5056 |
-0.3742 |
-1.1721 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2145 |
1.3844 |
1.3844 |
2.0074 |
2.0587 |
2.0074 |
2.0587 |
| O2 |
1.2145 |
| 2.2855 |
2.2855 |
2.4551 |
3.1234 |
2.4551 |
3.1234 |
| N3 |
1.3844 |
2.2855 |
| 2.3221 |
1.0065 |
1.0067 |
3.1986 |
2.5053 |
| N4 |
1.3844 |
2.2855 |
2.3221 |
| 3.1986 |
2.5053 |
1.0065 |
1.0067 |
| H5 |
2.0074 |
2.4551 |
1.0065 |
3.1986 |
| 1.6951 |
3.9917 |
3.4973 |
| H6 |
2.0587 |
3.1234 |
1.0067 |
2.5053 |
1.6951 |
| 3.4973 |
2.4238 |
| H7 |
2.0074 |
2.4551 |
3.1986 |
1.0065 |
3.9917 |
3.4973 |
| 1.6951 |
| H8 |
2.0587 |
3.1234 |
2.5053 |
1.0067 |
3.4973 |
2.4238 |
1.6951 |
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Maximum atom distance is 3.9917Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.003 |
|
O2 |
C1 |
N4 |
123.003 |
|
N3 |
C1 |
N4 |
113.994 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.252 |
|
C1 |
N3 |
H6 |
117.990 |
|
C1 |
N4 |
H7 |
113.252 |
|
C1 |
N4 |
H8 |
117.990 |
|
H5 |
N3 |
H6 |
114.706 |
|
H7 |
N4 |
H8 |
114.706 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.