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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
CCD/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 |
0.1477 |
|
0.1476 |
0.0063 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3656 |
|
1.3643 |
0.0587 |
0.0000 |
| N3 |
0.0000 |
1.1592 |
-0.6161 |
|
-0.6156 |
-0.0265 |
1.1592 |
| N4 |
0.0000 |
-1.1592 |
-0.6161 |
|
-0.6156 |
-0.0265 |
-1.1592 |
| H5 |
0.2076 |
1.9882 |
-0.0740 |
|
-0.0829 |
0.2043 |
1.9882 |
| H6 |
0.4576 |
1.1271 |
-1.5186 |
|
-1.5369 |
0.3919 |
1.1271 |
| H7 |
-0.2076 |
-1.9882 |
-0.0740 |
|
-0.0651 |
-0.2106 |
-1.9882 |
| H8 |
-0.4576 |
-1.1271 |
-1.5186 |
|
-1.4975 |
-0.5224 |
-1.1271 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2179 |
1.3883 |
1.3883 |
2.0113 |
2.0631 |
2.0113 |
2.0631 |
| O2 |
1.2179 |
| 2.2959 |
2.2959 |
2.4635 |
3.1302 |
2.4635 |
3.1302 |
| N3 |
1.3883 |
2.2959 |
| 2.3185 |
1.0120 |
1.0124 |
3.2006 |
2.5002 |
| N4 |
1.3883 |
2.2959 |
2.3185 |
| 3.2006 |
2.5002 |
1.0120 |
1.0124 |
| H5 |
2.0113 |
2.4635 |
1.0120 |
3.2006 |
| 1.7002 |
3.9981 |
3.4978 |
| H6 |
2.0631 |
3.1302 |
1.0124 |
2.5002 |
1.7002 |
| 3.4978 |
2.4328 |
| H7 |
2.0113 |
2.4635 |
3.2006 |
1.0120 |
3.9981 |
3.4978 |
| 1.7002 |
| H8 |
2.0631 |
3.1302 |
2.5002 |
1.0124 |
3.4978 |
2.4328 |
1.7002 |
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Maximum atom distance is 3.9981Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.382 |
|
O2 |
C1 |
N4 |
123.382 |
|
N3 |
C1 |
N4 |
113.236 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.909 |
|
C1 |
N3 |
H6 |
117.642 |
|
C1 |
N4 |
H7 |
112.909 |
|
C1 |
N4 |
H8 |
117.642 |
|
H5 |
N3 |
H6 |
114.255 |
|
H7 |
N4 |
H8 |
114.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.