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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4176 |
0.0000 |
|
-0.1504 |
-0.3895 |
0.0000 |
| O2 |
1.1949 |
0.2360 |
0.0000 |
|
-1.1997 |
0.2101 |
0.0000 |
| N3 |
-0.9345 |
-0.5633 |
0.0000 |
|
1.0746 |
0.1889 |
0.0000 |
| H4 |
-0.4637 |
1.4312 |
0.0000 |
|
-0.0829 |
-1.5021 |
0.0000 |
| H5 |
-0.6339 |
-1.5283 |
0.0000 |
|
1.1417 |
1.1974 |
0.0000 |
| H6 |
-1.9200 |
-0.3536 |
0.0000 |
|
1.9185 |
-0.3616 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2086 |
1.3547 |
1.1146 |
2.0465 |
2.0691 |
| O2 |
1.2086 |
| 2.2744 |
2.0443 |
2.5410 |
3.1702 |
| N3 |
1.3547 |
2.2744 |
| 2.0493 |
1.0107 |
1.0076 |
| H4 |
1.1146 |
2.0443 |
2.0493 |
| 2.9643 |
2.3036 |
| H5 |
2.0465 |
2.5410 |
1.0107 |
2.9643 |
| 1.7418 |
| H6 |
2.0691 |
3.1702 |
1.0076 |
2.3036 |
1.7418 |
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Maximum atom distance is 3.1702Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.975 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.084 |
|
C1 |
N3 |
H6 |
121.605 |
|
O2 |
C1 |
H4 |
123.221 |
|
N3 |
C1 |
H4 |
111.805 |
|
H5 |
N3 |
H6 |
119.310 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.