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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/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 |
0.1445 |
|
0.1445 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3613 |
|
1.3613 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1621 |
-0.6114 |
|
-0.6114 |
1.1619 |
-0.0197 |
| N4 |
0.0000 |
-1.1621 |
-0.6114 |
|
-0.6114 |
-1.1619 |
0.0197 |
| H5 |
0.1867 |
1.9958 |
-0.0740 |
|
-0.0740 |
1.9987 |
0.1528 |
| H6 |
0.4285 |
1.1416 |
-1.5252 |
|
-1.5252 |
1.1487 |
0.4091 |
| H7 |
-0.1867 |
-1.9958 |
-0.0740 |
|
-0.0740 |
-1.9987 |
-0.1528 |
| H8 |
-0.4285 |
-1.1416 |
-1.5252 |
|
-1.5252 |
-1.1487 |
-0.4091 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2169 |
1.3862 |
1.3862 |
2.0164 |
2.0675 |
2.0164 |
2.0675 |
| O2 |
1.2169 |
| 2.2895 |
2.2895 |
2.4654 |
3.1335 |
2.4654 |
3.1335 |
| N3 |
1.3862 |
2.2895 |
| 2.3241 |
1.0094 |
1.0095 |
3.2087 |
2.5151 |
| N4 |
1.3862 |
2.2895 |
2.3241 |
| 3.2087 |
2.5151 |
1.0094 |
1.0095 |
| H5 |
2.0164 |
2.4654 |
1.0094 |
3.2087 |
| 1.7012 |
4.0091 |
3.5111 |
| H6 |
2.0675 |
3.1335 |
1.0095 |
2.5151 |
1.7012 |
| 3.5111 |
2.4388 |
| H7 |
2.0164 |
2.4654 |
3.2087 |
1.0094 |
4.0091 |
3.5111 |
| 1.7012 |
| H8 |
2.0675 |
3.1335 |
2.5151 |
1.0095 |
3.5111 |
2.4388 |
1.7012 |
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Maximum atom distance is 4.0091Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.041 |
|
O2 |
C1 |
N4 |
123.041 |
|
N3 |
C1 |
N4 |
113.917 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.713 |
|
C1 |
N3 |
H6 |
118.461 |
|
C1 |
N4 |
H7 |
113.713 |
|
C1 |
N4 |
H8 |
118.461 |
|
H5 |
N3 |
H6 |
114.844 |
|
H7 |
N4 |
H8 |
114.844 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.