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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
B97D3/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1469 |
|
0.1469 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3733 |
|
1.3733 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1686 |
-0.6220 |
|
-0.6220 |
1.1682 |
-0.0313 |
| N4 |
0.0000 |
-1.1686 |
-0.6220 |
|
-0.6220 |
-1.1682 |
0.0313 |
| H5 |
0.2465 |
1.9835 |
-0.0690 |
|
-0.0690 |
1.9893 |
0.1934 |
| H6 |
0.4915 |
1.1278 |
-1.5109 |
|
-1.5109 |
1.1406 |
0.4612 |
| H7 |
-0.2465 |
-1.9835 |
-0.0690 |
|
-0.0690 |
-1.9893 |
-0.1934 |
| H8 |
-0.4915 |
-1.1278 |
-1.5109 |
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-1.5109 |
-1.1406 |
-0.4612 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2264 |
1.3989 |
1.3989 |
2.0103 |
2.0644 |
2.0103 |
2.0644 |
| O2 |
1.2264 |
| 2.3123 |
2.3123 |
2.4648 |
3.1356 |
2.4648 |
3.1356 |
| N3 |
1.3989 |
2.3123 |
| 2.3372 |
1.0151 |
1.0165 |
3.2097 |
2.5111 |
| N4 |
1.3989 |
2.3123 |
2.3372 |
| 3.2097 |
2.5111 |
1.0151 |
1.0165 |
| H5 |
2.0103 |
2.4648 |
1.0151 |
3.2097 |
| 1.6944 |
3.9974 |
3.5077 |
| H6 |
2.0644 |
3.1356 |
1.0165 |
2.5111 |
1.6944 |
| 3.5077 |
2.4606 |
| H7 |
2.0103 |
2.4648 |
3.2097 |
1.0151 |
3.9974 |
3.5077 |
| 1.6944 |
| H8 |
2.0644 |
3.1356 |
2.5111 |
1.0165 |
3.5077 |
2.4606 |
1.6944 |
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Maximum atom distance is 3.9974Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.384 |
|
O2 |
C1 |
N4 |
123.384 |
|
N3 |
C1 |
N4 |
113.232 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.011 |
|
C1 |
N3 |
H6 |
118.350 |
|
C1 |
N4 |
H7 |
113.011 |
|
C1 |
N4 |
H8 |
118.350 |
|
H5 |
N3 |
H6 |
114.170 |
|
H7 |
N4 |
H8 |
114.170 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.