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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4135 |
0.0000 |
|
0.1595 |
0.3815 |
0.0000 |
| O2 |
1.1758 |
0.2516 |
0.0000 |
|
1.1819 |
-0.2215 |
0.0000 |
| N3 |
-0.9208 |
-0.5724 |
0.0000 |
|
-1.0703 |
-0.1729 |
0.0000 |
| H4 |
-0.4496 |
1.4091 |
0.0000 |
|
0.1287 |
1.4734 |
0.0000 |
| H5 |
-0.6204 |
-1.5178 |
0.0000 |
|
-1.1579 |
-1.1610 |
0.0000 |
| H6 |
-1.8908 |
-0.3780 |
0.0000 |
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-1.8903 |
0.3806 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.1869 |
1.3490 |
1.0924 |
2.0285 |
2.0498 |
| O2 |
1.1869 |
| 2.2527 |
1.9955 |
2.5213 |
3.1306 |
| N3 |
1.3490 |
2.2527 |
| 2.0367 |
0.9920 |
0.9893 |
| H4 |
1.0924 |
1.9955 |
2.0367 |
| 2.9318 |
2.2958 |
| H5 |
2.0285 |
2.5213 |
0.9920 |
2.9318 |
| 1.7067 |
| H6 |
2.0498 |
3.1306 |
0.9893 |
2.2958 |
1.7067 |
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Maximum atom distance is 3.1306Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.202 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.328 |
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C1 |
N3 |
H6 |
121.716 |
|
O2 |
C1 |
H4 |
122.148 |
|
N3 |
C1 |
H4 |
112.650 |
|
H5 |
N3 |
H6 |
118.956 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.