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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 CHONH2 (formamide)
1A Non-Planar
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
CCD/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1668 |
0.3858 |
0.0012 |
|
-0.1746 |
0.3823 |
0.0010 |
| O2 |
1.1905 |
-0.2472 |
0.0089 |
|
-1.1851 |
-0.2713 |
0.0172 |
| N3 |
-1.0903 |
-0.1566 |
-0.0576 |
|
1.0928 |
-0.1346 |
-0.0639 |
| H4 |
0.1447 |
1.4917 |
-0.0002 |
|
-0.1750 |
1.4885 |
-0.0040 |
| H5 |
-1.1628 |
-1.1463 |
0.1168 |
|
1.1866 |
-1.1221 |
0.1132 |
| H6 |
-1.8745 |
0.4137 |
0.2078 |
|
1.8670 |
0.4524 |
0.1947 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2036 |
1.3703 |
1.1061 |
2.0319 |
2.0519 |
| O2 |
1.2036 |
| 2.2835 |
2.0292 |
2.5215 |
3.1417 |
| N3 |
1.3703 |
2.2835 |
| 2.0604 |
1.0076 |
1.0054 |
| H4 |
1.1061 |
2.0292 |
2.0604 |
| 2.9466 |
2.2984 |
| H5 |
2.0319 |
2.5215 |
1.0076 |
2.9466 |
| 1.7171 |
| H6 |
2.0519 |
3.1417 |
1.0054 |
2.2984 |
1.7171 |
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Maximum atom distance is 3.1417Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.913 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.578 |
|
C1 |
N3 |
H6 |
118.668 |
|
O2 |
C1 |
H4 |
122.873 |
|
N3 |
C1 |
H4 |
112.171 |
|
H5 |
N3 |
H6 |
117.088 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.