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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
QCISD/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 |
0.1480 |
|
0.1479 |
0.0065 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3697 |
|
1.3684 |
0.0603 |
0.0000 |
| N3 |
0.0000 |
1.1604 |
-0.6180 |
|
-0.6174 |
-0.0272 |
1.1604 |
| N4 |
0.0000 |
-1.1604 |
-0.6180 |
|
-0.6174 |
-0.0272 |
-1.1604 |
| H5 |
0.2085 |
1.9899 |
-0.0759 |
|
-0.0850 |
0.2049 |
1.9899 |
| H6 |
0.4575 |
1.1281 |
-1.5213 |
|
-1.5400 |
0.3901 |
1.1281 |
| H7 |
-0.2085 |
-1.9899 |
-0.0759 |
|
-0.0666 |
-0.2116 |
-1.9899 |
| H8 |
-0.4575 |
-1.1281 |
-1.5213 |
|
-1.4997 |
-0.5240 |
-1.1281 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2217 |
1.3904 |
1.3904 |
2.0133 |
2.0661 |
2.0133 |
2.0661 |
| O2 |
1.2217 |
| 2.3016 |
2.3016 |
2.4684 |
3.1369 |
2.4684 |
3.1369 |
| N3 |
1.3904 |
2.3016 |
| 2.3209 |
1.0126 |
1.0131 |
3.2034 |
2.5026 |
| N4 |
1.3904 |
2.3016 |
2.3209 |
| 3.2034 |
2.5026 |
1.0126 |
1.0131 |
| H5 |
2.0133 |
2.4684 |
1.0126 |
3.2034 |
| 1.7012 |
4.0016 |
3.5007 |
| H6 |
2.0661 |
3.1369 |
1.0131 |
2.5026 |
1.7012 |
| 3.5007 |
2.4348 |
| H7 |
2.0133 |
2.4684 |
3.2034 |
1.0126 |
4.0016 |
3.5007 |
| 1.7012 |
| H8 |
2.0661 |
3.1369 |
2.5026 |
1.0131 |
3.5007 |
2.4348 |
1.7012 |
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Maximum atom distance is 4.0016Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.428 |
|
O2 |
C1 |
N4 |
123.428 |
|
N3 |
C1 |
N4 |
113.144 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.876 |
|
C1 |
N3 |
H6 |
117.685 |
|
C1 |
N4 |
H7 |
112.876 |
|
C1 |
N4 |
H8 |
117.685 |
|
H5 |
N3 |
H6 |
114.235 |
|
H7 |
N4 |
H8 |
114.235 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.