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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
B1B95/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1425 |
|
0.1425 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3593 |
|
1.3593 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1573 |
-0.6130 |
|
-0.6130 |
-0.0000 |
1.1573 |
| N4 |
0.0000 |
-1.1573 |
-0.6130 |
|
-0.6130 |
-0.0000 |
-1.1573 |
| H5 |
0.2087 |
1.9757 |
-0.0638 |
|
-0.0638 |
0.2087 |
1.9757 |
| H6 |
0.4592 |
1.1292 |
-1.5099 |
|
-1.5099 |
0.4591 |
1.1292 |
| H7 |
-0.2087 |
-1.9757 |
-0.0638 |
|
-0.0638 |
-0.2087 |
-1.9757 |
| H8 |
-0.4592 |
-1.1292 |
-1.5099 |
|
-1.5098 |
-0.4592 |
-1.1292 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2168 |
1.3820 |
1.3820 |
1.9974 |
2.0533 |
1.9974 |
2.0533 |
| O2 |
1.2168 |
| 2.2867 |
2.2867 |
2.4438 |
3.1173 |
2.4438 |
3.1173 |
| N3 |
1.3820 |
2.2867 |
| 2.3146 |
1.0075 |
1.0080 |
3.1876 |
2.4987 |
| N4 |
1.3820 |
2.2867 |
2.3146 |
| 3.1876 |
2.4987 |
1.0075 |
1.0080 |
| H5 |
1.9974 |
2.4438 |
1.0075 |
3.1876 |
| 1.6943 |
3.9734 |
3.4897 |
| H6 |
2.0533 |
3.1173 |
1.0080 |
2.4987 |
1.6943 |
| 3.4897 |
2.4380 |
| H7 |
1.9974 |
2.4438 |
3.1876 |
1.0075 |
3.9734 |
3.4897 |
| 1.6943 |
| H8 |
2.0533 |
3.1173 |
2.4987 |
1.0080 |
3.4897 |
2.4380 |
1.6943 |
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Maximum atom distance is 3.9734Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.135 |
|
O2 |
C1 |
N4 |
123.135 |
|
N3 |
C1 |
N4 |
113.730 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.475 |
|
C1 |
N3 |
H6 |
117.582 |
|
C1 |
N4 |
H7 |
112.475 |
|
C1 |
N4 |
H8 |
117.582 |
|
H5 |
N3 |
H6 |
114.415 |
|
H7 |
N4 |
H8 |
114.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.