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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
QCISD/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 |
0.4200 |
0.0000 |
|
-0.1521 |
-0.3915 |
0.0000 |
| O2 |
1.1968 |
0.2301 |
0.0000 |
|
-1.1989 |
0.2189 |
0.0000 |
| N3 |
-0.9387 |
-0.5609 |
0.0000 |
|
1.0781 |
0.1830 |
0.0000 |
| H4 |
-0.4410 |
1.4279 |
0.0000 |
|
-0.1059 |
-1.4907 |
0.0000 |
| H5 |
-0.6470 |
-1.5217 |
0.0000 |
|
1.1541 |
1.1841 |
0.0000 |
| H6 |
-1.9157 |
-0.3409 |
0.0000 |
|
1.9092 |
-0.3759 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2118 |
1.3577 |
1.1001 |
2.0467 |
2.0613 |
| O2 |
1.2118 |
| 2.2773 |
2.0291 |
2.5433 |
3.1645 |
| N3 |
1.3577 |
2.2773 |
| 2.0501 |
1.0041 |
1.0015 |
| H4 |
1.1001 |
2.0291 |
2.0501 |
| 2.9567 |
2.3029 |
| H5 |
2.0467 |
2.5433 |
1.0041 |
2.9567 |
| 1.7332 |
| H6 |
2.0613 |
3.1645 |
1.0015 |
2.3029 |
1.7332 |
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Maximum atom distance is 3.1645Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.720 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.374 |
|
C1 |
N3 |
H6 |
121.051 |
|
O2 |
C1 |
H4 |
122.653 |
|
N3 |
C1 |
H4 |
112.627 |
|
H5 |
N3 |
H6 |
119.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.