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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
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4193 |
0.0000 |
|
-0.1525 |
-0.3906 |
0.0000 |
| O2 |
1.1987 |
0.2376 |
0.0000 |
|
-1.2030 |
0.2147 |
0.0000 |
| N3 |
-0.9396 |
-0.5654 |
0.0000 |
|
1.0809 |
0.1849 |
0.0000 |
| H4 |
-0.4524 |
1.4233 |
0.0000 |
|
-0.0963 |
-1.4903 |
0.0000 |
| H5 |
-0.6414 |
-1.5234 |
0.0000 |
|
1.1516 |
1.1857 |
0.0000 |
| H6 |
-1.9189 |
-0.3585 |
0.0000 |
|
1.9179 |
-0.3641 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2124 |
1.3610 |
1.1012 |
2.0459 |
2.0706 |
| O2 |
1.2124 |
| 2.2841 |
2.0328 |
2.5470 |
3.1741 |
| N3 |
1.3610 |
2.2841 |
| 2.0475 |
1.0033 |
1.0010 |
| H4 |
1.1012 |
2.0328 |
2.0475 |
| 2.9527 |
2.3077 |
| H5 |
2.0459 |
2.5470 |
1.0033 |
2.9527 |
| 1.7289 |
| H6 |
2.0706 |
3.1741 |
1.0010 |
2.3077 |
1.7289 |
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Maximum atom distance is 3.1741Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.037 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.058 |
|
C1 |
N3 |
H6 |
121.729 |
|
O2 |
C1 |
H4 |
122.878 |
|
N3 |
C1 |
H4 |
112.085 |
|
H5 |
N3 |
H6 |
119.213 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.