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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
mPW1PW91/aug-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 |
0.1411 |
|
0.1410 |
0.0053 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3531 |
|
1.3522 |
0.0505 |
0.0000 |
| N3 |
0.0000 |
1.1561 |
-0.6054 |
|
-0.6050 |
-0.0226 |
1.1561 |
| N4 |
0.0000 |
-1.1561 |
-0.6054 |
|
-0.6050 |
-0.0226 |
-1.1561 |
| H5 |
0.2031 |
1.9814 |
-0.0705 |
|
-0.0781 |
0.2003 |
1.9814 |
| H6 |
0.3977 |
1.1347 |
-1.5272 |
|
-1.5410 |
0.3404 |
1.1347 |
| H7 |
-0.2031 |
-1.9814 |
-0.0705 |
|
-0.0629 |
-0.2056 |
-1.9814 |
| H8 |
-0.3977 |
-1.1347 |
-1.5272 |
|
-1.5113 |
-0.4544 |
-1.1347 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2121 |
1.3762 |
1.3762 |
2.0029 |
2.0564 |
2.0029 |
2.0564 |
| O2 |
1.2121 |
| 2.2743 |
2.2743 |
2.4482 |
3.1212 |
2.4482 |
3.1212 |
| N3 |
1.3762 |
2.2743 |
| 2.3123 |
1.0042 |
1.0041 |
3.1892 |
2.5012 |
| N4 |
1.3762 |
2.2743 |
2.3123 |
| 3.1892 |
2.5012 |
1.0042 |
1.0041 |
| H5 |
2.0029 |
2.4482 |
1.0042 |
3.1892 |
| 1.6960 |
3.9835 |
3.4918 |
| H6 |
2.0564 |
3.1212 |
1.0041 |
2.5012 |
1.6960 |
| 3.4918 |
2.4048 |
| H7 |
2.0029 |
2.4482 |
3.1892 |
1.0042 |
3.9835 |
3.4918 |
| 1.6960 |
| H8 |
2.0564 |
3.1212 |
2.5012 |
1.0041 |
3.4918 |
2.4048 |
1.6960 |
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Maximum atom distance is 3.9835Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.849 |
|
O2 |
C1 |
N4 |
122.849 |
|
N3 |
C1 |
N4 |
114.301 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.669 |
|
C1 |
N3 |
H6 |
118.686 |
|
C1 |
N4 |
H7 |
113.669 |
|
C1 |
N4 |
H8 |
118.686 |
|
H5 |
N3 |
H6 |
115.241 |
|
H7 |
N4 |
H8 |
115.241 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.