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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
CID/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1486 |
|
0.0000 |
0.1486 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3816 |
|
0.0000 |
1.3816 |
0.0000 |
| N3 |
0.0000 |
1.1561 |
-0.6118 |
|
1.1560 |
-0.6118 |
-0.0187 |
| N4 |
0.0000 |
-1.1561 |
-0.6118 |
|
-1.1560 |
-0.6118 |
0.0187 |
| H5 |
0.0399 |
2.0257 |
-0.1083 |
|
2.0261 |
-0.1083 |
0.0071 |
| H6 |
0.2656 |
1.1566 |
-1.5813 |
|
1.1607 |
-1.5813 |
0.2468 |
| H7 |
-0.0399 |
-2.0257 |
-0.1083 |
|
-2.0261 |
-0.1083 |
-0.0071 |
| H8 |
-0.2656 |
-1.1566 |
-1.5813 |
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-1.1607 |
-1.5813 |
-0.2468 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2330 |
1.3838 |
1.3838 |
2.0423 |
2.0977 |
2.0423 |
2.0977 |
| O2 |
1.2330 |
| 2.3044 |
2.3044 |
2.5149 |
3.1916 |
2.5149 |
3.1916 |
| N3 |
1.3838 |
2.3044 |
| 2.3123 |
1.0056 |
1.0052 |
3.2217 |
2.5217 |
| N4 |
1.3838 |
2.3044 |
2.3123 |
| 3.2217 |
2.5217 |
1.0056 |
1.0052 |
| H5 |
2.0423 |
2.5149 |
1.0056 |
3.2217 |
| 1.7252 |
4.0522 |
3.5199 |
| H6 |
2.0977 |
3.1916 |
1.0052 |
2.5217 |
1.7252 |
| 3.5199 |
2.3733 |
| H7 |
2.0423 |
2.5149 |
3.2217 |
1.0056 |
4.0522 |
3.5199 |
| 1.7252 |
| H8 |
2.0977 |
3.1916 |
2.5217 |
1.0052 |
3.5199 |
2.3733 |
1.7252 |
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Maximum atom distance is 4.0522Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.332 |
|
O2 |
C1 |
N4 |
123.332 |
|
N3 |
C1 |
N4 |
113.336 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.573 |
|
C1 |
N3 |
H6 |
122.027 |
|
C1 |
N4 |
H7 |
116.573 |
|
C1 |
N4 |
H8 |
122.027 |
|
H5 |
N3 |
H6 |
118.169 |
|
H7 |
N4 |
H8 |
118.169 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.