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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' Planar
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
HSEh1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4159 |
0.0000 |
|
0.1552 |
0.3858 |
0.0000 |
| O2 |
1.1930 |
0.2413 |
0.0000 |
|
1.1968 |
-0.2213 |
0.0000 |
| N3 |
-0.9335 |
-0.5660 |
0.0000 |
|
-1.0772 |
-0.1768 |
0.0000 |
| H4 |
-0.4588 |
1.4246 |
0.0000 |
|
0.1059 |
1.4929 |
0.0000 |
| H5 |
-0.6348 |
-1.5269 |
0.0000 |
|
-1.1586 |
-1.1798 |
0.0000 |
| H6 |
-1.9161 |
-0.3614 |
0.0000 |
|
-1.9126 |
0.3796 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2057 |
1.3548 |
1.1082 |
2.0438 |
2.0677 |
| O2 |
1.2057 |
| 2.2745 |
2.0319 |
2.5430 |
3.1669 |
| N3 |
1.3548 |
2.2745 |
| 2.0464 |
1.0063 |
1.0037 |
| H4 |
1.1082 |
2.0319 |
2.0464 |
| 2.9567 |
2.3051 |
| H5 |
2.0438 |
2.5430 |
1.0063 |
2.9567 |
| 1.7321 |
| H6 |
2.0677 |
3.1669 |
1.0037 |
2.3051 |
1.7321 |
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Maximum atom distance is 3.1669Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.227 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.180 |
|
C1 |
N3 |
H6 |
121.792 |
|
O2 |
C1 |
H4 |
122.783 |
|
N3 |
C1 |
H4 |
111.991 |
|
H5 |
N3 |
H6 |
119.028 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.