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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
PBEPBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4219 |
0.0000 |
|
0.1541 |
0.3928 |
0.0000 |
| O2 |
1.2109 |
0.2355 |
0.0000 |
|
1.2133 |
-0.2230 |
0.0000 |
| N3 |
-0.9469 |
-0.5656 |
0.0000 |
|
-1.0881 |
-0.1808 |
0.0000 |
| H4 |
-0.4687 |
1.4389 |
0.0000 |
|
0.0892 |
1.5107 |
0.0000 |
| H5 |
-0.6489 |
-1.5396 |
0.0000 |
|
-1.1663 |
-1.1963 |
0.0000 |
| H6 |
-1.9415 |
-0.3548 |
0.0000 |
|
-1.9370 |
0.3787 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2252 |
1.3682 |
1.1198 |
2.0660 |
2.0911 |
| O2 |
1.2252 |
| 2.3018 |
2.0663 |
2.5709 |
3.2072 |
| N3 |
1.3682 |
2.3018 |
| 2.0608 |
1.0185 |
1.0167 |
| H4 |
1.1198 |
2.0663 |
2.0608 |
| 2.9840 |
2.3210 |
| H5 |
2.0660 |
2.5709 |
1.0185 |
2.9840 |
| 1.7535 |
| H6 |
2.0911 |
3.2072 |
1.0167 |
2.3210 |
1.7535 |
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Maximum atom distance is 3.2072Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.044 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.188 |
|
C1 |
N3 |
H6 |
121.829 |
|
O2 |
C1 |
H4 |
123.495 |
|
N3 |
C1 |
H4 |
111.461 |
|
H5 |
N3 |
H6 |
118.984 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.