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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
BLYP/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 |
0.1461 |
|
0.1461 |
-0.0009 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3787 |
|
1.3787 |
-0.0088 |
0.0000 |
| N3 |
-0.1419 |
1.1667 |
-0.6242 |
|
-0.6251 |
-0.1379 |
1.1667 |
| N4 |
0.1419 |
-1.1667 |
-0.6242 |
|
-0.6233 |
0.1459 |
-1.1667 |
| H5 |
0.0000 |
2.0065 |
-0.0653 |
|
-0.0653 |
0.0004 |
2.0065 |
| H6 |
0.3492 |
1.1891 |
-1.5182 |
|
-1.5159 |
0.3589 |
1.1891 |
| H7 |
0.0000 |
-2.0065 |
-0.0653 |
|
-0.0653 |
0.0004 |
-2.0065 |
| H8 |
-0.3492 |
-1.1891 |
-1.5182 |
|
-1.5204 |
-0.3395 |
-1.1891 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2327 |
1.4052 |
1.4052 |
2.0176 |
2.0750 |
2.0176 |
2.0750 |
| O2 |
1.2327 |
| 2.3223 |
2.3223 |
2.4721 |
3.1509 |
2.4721 |
3.1509 |
| N3 |
1.4052 |
2.3223 |
| 2.3505 |
1.0188 |
1.0202 |
3.2251 |
2.5282 |
| N4 |
1.4052 |
2.3223 |
2.3505 |
| 3.2251 |
2.5282 |
1.0188 |
1.0202 |
| H5 |
2.0176 |
2.4721 |
1.0188 |
3.2251 |
| 1.7032 |
4.0129 |
3.5277 |
| H6 |
2.0750 |
3.1509 |
1.0202 |
2.5282 |
1.7032 |
| 3.5277 |
2.4787 |
| H7 |
2.0176 |
2.4721 |
3.2251 |
1.0188 |
4.0129 |
3.5277 |
| 1.7032 |
| H8 |
2.0750 |
3.1509 |
2.5282 |
1.0202 |
3.5277 |
2.4787 |
1.7032 |
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Maximum atom distance is 4.0129Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.242 |
|
O2 |
C1 |
N4 |
123.242 |
|
N3 |
C1 |
N4 |
113.516 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.688 |
|
C1 |
N3 |
H6 |
116.744 |
|
C1 |
N4 |
H7 |
111.688 |
|
C1 |
N4 |
H8 |
116.744 |
|
H5 |
N3 |
H6 |
113.299 |
|
H7 |
N4 |
H8 |
113.299 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.