|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
mPW1PW91/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1421 |
|
0.1421 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3588 |
|
1.3588 |
0.0003 |
0.0000 |
| N3 |
-0.1198 |
1.1511 |
-0.6124 |
|
-0.6124 |
-0.1199 |
1.1511 |
| N4 |
0.1198 |
-1.1511 |
-0.6124 |
|
-0.6125 |
0.1196 |
-1.1511 |
| H5 |
0.0000 |
1.9871 |
-0.0639 |
|
-0.0639 |
-0.0000 |
1.9871 |
| H6 |
0.3357 |
1.1714 |
-1.5108 |
|
-1.5109 |
0.3354 |
1.1714 |
| H7 |
0.0000 |
-1.9871 |
-0.0639 |
|
-0.0639 |
-0.0000 |
-1.9871 |
| H8 |
-0.3357 |
-1.1714 |
-1.5108 |
|
-1.5107 |
-0.3361 |
-1.1714 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2167 |
1.3816 |
1.3816 |
1.9977 |
2.0536 |
1.9977 |
2.0536 |
| O2 |
1.2167 |
| 2.2859 |
2.2859 |
2.4439 |
3.1177 |
2.4439 |
3.1177 |
| N3 |
1.3816 |
2.2859 |
| 2.3147 |
1.0070 |
1.0075 |
3.1880 |
2.4996 |
| N4 |
1.3816 |
2.2859 |
2.3147 |
| 3.1880 |
2.4996 |
1.0070 |
1.0075 |
| H5 |
1.9977 |
2.4439 |
1.0070 |
3.1880 |
| 1.6946 |
3.9742 |
3.4903 |
| H6 |
2.0536 |
3.1177 |
1.0075 |
2.4996 |
1.6946 |
| 3.4903 |
2.4371 |
| H7 |
1.9977 |
2.4439 |
3.1880 |
1.0070 |
3.9742 |
3.4903 |
| 1.6946 |
| H8 |
2.0536 |
3.1177 |
2.4996 |
1.0075 |
3.4903 |
2.4371 |
1.6946 |
|
Maximum atom distance is 3.9742Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.103 |
|
O2 |
C1 |
N4 |
123.103 |
|
N3 |
C1 |
N4 |
113.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.573 |
|
C1 |
N3 |
H6 |
117.683 |
|
C1 |
N4 |
H7 |
112.573 |
|
C1 |
N4 |
H8 |
117.683 |
|
H5 |
N3 |
H6 |
114.535 |
|
H7 |
N4 |
H8 |
114.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.