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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/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1427 |
|
0.1426 |
0.0015 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3788 |
|
1.3787 |
0.0148 |
0.0000 |
| N3 |
0.0000 |
1.1765 |
-0.6182 |
|
-0.6181 |
-0.0066 |
1.1765 |
| N4 |
0.0000 |
-1.1765 |
-0.6182 |
|
-0.6181 |
-0.0066 |
-1.1765 |
| H5 |
0.2101 |
2.0101 |
-0.0716 |
|
-0.0738 |
0.2094 |
2.0101 |
| H6 |
0.4260 |
1.1564 |
-1.5444 |
|
-1.5489 |
0.4095 |
1.1564 |
| H7 |
-0.2101 |
-2.0101 |
-0.0716 |
|
-0.0693 |
-0.2109 |
-2.0101 |
| H8 |
-0.4260 |
-1.1564 |
-1.5444 |
|
-1.5398 |
-0.4426 |
-1.1564 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2362 |
1.4011 |
1.4011 |
2.0324 |
2.0893 |
2.0324 |
2.0893 |
| O2 |
1.2362 |
| 2.3178 |
2.3178 |
2.4876 |
3.1724 |
2.4876 |
3.1724 |
| N3 |
1.4011 |
2.3178 |
| 2.3530 |
1.0188 |
1.0197 |
3.2400 |
2.5459 |
| N4 |
1.4011 |
2.3178 |
2.3530 |
| 3.2400 |
2.5459 |
1.0188 |
1.0197 |
| H5 |
2.0324 |
2.4876 |
1.0188 |
3.2400 |
| 1.7160 |
4.0421 |
3.5498 |
| H6 |
2.0893 |
3.1724 |
1.0197 |
2.5459 |
1.7160 |
| 3.5498 |
2.4648 |
| H7 |
2.0324 |
2.4876 |
3.2400 |
1.0188 |
4.0421 |
3.5498 |
| 1.7160 |
| H8 |
2.0893 |
3.1724 |
2.5459 |
1.0197 |
3.5498 |
2.4648 |
1.7160 |
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Maximum atom distance is 4.0421Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.891 |
|
O2 |
C1 |
N4 |
122.891 |
|
N3 |
C1 |
N4 |
114.219 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.313 |
|
C1 |
N3 |
H6 |
118.472 |
|
C1 |
N4 |
H7 |
113.313 |
|
C1 |
N4 |
H8 |
118.472 |
|
H5 |
N3 |
H6 |
114.663 |
|
H7 |
N4 |
H8 |
114.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.