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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/aug-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 |
0.1410 |
|
0.1410 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3643 |
|
1.3643 |
0.0000 |
0.0000 |
| N3 |
-0.1161 |
1.1598 |
-0.6109 |
|
-0.6109 |
-0.1162 |
1.1598 |
| N4 |
0.1161 |
-1.1598 |
-0.6109 |
|
-0.6109 |
0.1161 |
-1.1598 |
| H5 |
0.0000 |
2.0062 |
-0.0702 |
|
-0.0702 |
-0.0000 |
2.0062 |
| H6 |
0.2983 |
1.1808 |
-1.5332 |
|
-1.5332 |
0.2983 |
1.1808 |
| H7 |
0.0000 |
-2.0062 |
-0.0702 |
|
-0.0702 |
-0.0000 |
-2.0062 |
| H8 |
-0.2983 |
-1.1808 |
-1.5332 |
|
-1.5332 |
-0.2984 |
-1.1808 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2233 |
1.3871 |
1.3871 |
2.0173 |
2.0703 |
2.0173 |
2.0703 |
| O2 |
1.2233 |
| 2.2935 |
2.2935 |
2.4663 |
3.1431 |
2.4663 |
3.1431 |
| N3 |
1.3871 |
2.2935 |
| 2.3313 |
1.0110 |
1.0113 |
3.2140 |
2.5224 |
| N4 |
1.3871 |
2.2935 |
2.3313 |
| 3.2140 |
2.5224 |
1.0110 |
1.0113 |
| H5 |
2.0173 |
2.4663 |
1.0110 |
3.2140 |
| 1.7061 |
4.0124 |
3.5194 |
| H6 |
2.0703 |
3.1431 |
1.0113 |
2.5224 |
1.7061 |
| 3.5194 |
2.4358 |
| H7 |
2.0173 |
2.4663 |
3.2140 |
1.0110 |
4.0124 |
3.5194 |
| 1.7061 |
| H8 |
2.0703 |
3.1431 |
2.5224 |
1.0113 |
3.5194 |
2.4358 |
1.7061 |
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Maximum atom distance is 4.0124Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.825 |
|
O2 |
C1 |
N4 |
122.825 |
|
N3 |
C1 |
N4 |
114.351 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.603 |
|
C1 |
N3 |
H6 |
118.512 |
|
C1 |
N4 |
H7 |
113.603 |
|
C1 |
N4 |
H8 |
118.512 |
|
H5 |
N3 |
H6 |
115.045 |
|
H7 |
N4 |
H8 |
115.045 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.