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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4202 |
0.0000 |
|
-0.1548 |
-0.3906 |
0.0000 |
| O2 |
1.2030 |
0.2356 |
0.0000 |
|
-1.2052 |
0.2242 |
0.0000 |
| N3 |
-0.9415 |
-0.5654 |
0.0000 |
|
1.0836 |
0.1788 |
0.0000 |
| H4 |
-0.4570 |
1.4326 |
0.0000 |
|
-0.1030 |
-1.5002 |
0.0000 |
| H5 |
-0.6518 |
-1.5324 |
0.0000 |
|
1.1705 |
1.1844 |
0.0000 |
| H6 |
-1.9249 |
-0.3479 |
0.0000 |
|
1.9177 |
-0.3857 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2171 |
1.3630 |
1.1108 |
2.0585 |
2.0725 |
| O2 |
1.2171 |
| 2.2892 |
2.0466 |
2.5624 |
3.1819 |
| N3 |
1.3630 |
2.2892 |
| 2.0559 |
1.0094 |
1.0071 |
| H4 |
1.1108 |
2.0466 |
2.0559 |
| 2.9714 |
2.3076 |
| H5 |
2.0585 |
2.5624 |
1.0094 |
2.9714 |
| 1.7389 |
| H6 |
2.0725 |
3.1819 |
1.0071 |
2.3076 |
1.7389 |
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Maximum atom distance is 3.1819Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.966 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.632 |
|
C1 |
N3 |
H6 |
121.219 |
|
O2 |
C1 |
H4 |
123.016 |
|
N3 |
C1 |
H4 |
112.018 |
|
H5 |
N3 |
H6 |
119.149 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.