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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
B97D3/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 |
0.1457 |
|
0.1456 |
0.0056 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3662 |
|
1.3652 |
0.0524 |
0.0000 |
| N3 |
0.0000 |
1.1658 |
-0.6155 |
|
-0.6151 |
-0.0236 |
1.1658 |
| N4 |
0.0000 |
-1.1658 |
-0.6155 |
|
-0.6151 |
-0.0236 |
-1.1658 |
| H5 |
0.2365 |
1.9835 |
-0.0728 |
|
-0.0818 |
0.2335 |
1.9835 |
| H6 |
0.4483 |
1.1302 |
-1.5203 |
|
-1.5364 |
0.3897 |
1.1302 |
| H7 |
-0.2365 |
-1.9835 |
-0.0728 |
|
-0.0636 |
-0.2391 |
-1.9835 |
| H8 |
-0.4483 |
-1.1302 |
-1.5203 |
|
-1.5020 |
-0.5062 |
-1.1302 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2205 |
1.3924 |
1.3924 |
2.0095 |
2.0625 |
2.0095 |
2.0625 |
| O2 |
1.2205 |
| 2.2992 |
2.2992 |
2.4619 |
3.1322 |
2.4619 |
3.1322 |
| N3 |
1.3924 |
2.2992 |
| 2.3317 |
1.0095 |
1.0104 |
3.2045 |
2.5083 |
| N4 |
1.3924 |
2.2992 |
2.3317 |
| 3.2045 |
2.5083 |
1.0095 |
1.0104 |
| H5 |
2.0095 |
2.4619 |
1.0095 |
3.2045 |
| 1.6937 |
3.9952 |
3.5014 |
| H6 |
2.0625 |
3.1322 |
1.0104 |
2.5083 |
1.6937 |
| 3.5014 |
2.4317 |
| H7 |
2.0095 |
2.4619 |
3.2045 |
1.0095 |
3.9952 |
3.5014 |
| 1.6937 |
| H8 |
2.0625 |
3.1322 |
2.5083 |
1.0104 |
3.5014 |
2.4317 |
1.6937 |
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Maximum atom distance is 3.9952Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.255 |
|
O2 |
C1 |
N4 |
123.255 |
|
N3 |
C1 |
N4 |
113.490 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.323 |
|
C1 |
N3 |
H6 |
118.299 |
|
C1 |
N4 |
H7 |
113.323 |
|
C1 |
N4 |
H8 |
118.299 |
|
H5 |
N3 |
H6 |
114.481 |
|
H7 |
N4 |
H8 |
114.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.