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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 Non-Planar
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
CCSD/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1631 |
0.3880 |
0.0021 |
|
0.1557 |
0.3911 |
-0.0029 |
| O2 |
1.1916 |
-0.2472 |
0.0081 |
|
1.1961 |
-0.2244 |
-0.0041 |
| N3 |
-1.0884 |
-0.1578 |
-0.0557 |
|
-1.0857 |
-0.1789 |
-0.0416 |
| H4 |
0.1451 |
1.4887 |
0.0002 |
|
0.1166 |
1.4912 |
-0.0133 |
| H5 |
-1.1621 |
-1.1476 |
0.1152 |
|
-1.1385 |
-1.1686 |
0.1380 |
| H6 |
-1.8759 |
0.4130 |
0.1972 |
|
-1.8810 |
0.3787 |
0.2161 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2089 |
1.3665 |
1.1009 |
2.0315 |
2.0484 |
| O2 |
1.2089 |
| 2.2826 |
2.0270 |
2.5223 |
3.1434 |
| N3 |
1.3665 |
2.2826 |
| 2.0580 |
1.0072 |
1.0049 |
| H4 |
1.1009 |
2.0270 |
2.0580 |
| 2.9449 |
2.2979 |
| H5 |
2.0315 |
2.5223 |
1.0072 |
2.9449 |
| 1.7180 |
| H6 |
2.0484 |
3.1434 |
1.0049 |
2.2979 |
1.7180 |
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Maximum atom distance is 3.1434Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.713 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.896 |
|
C1 |
N3 |
H6 |
118.697 |
|
O2 |
C1 |
H4 |
122.639 |
|
N3 |
C1 |
H4 |
112.601 |
|
H5 |
N3 |
H6 |
117.265 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.