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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
B3LYP/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1611 |
0.3898 |
-0.0001 |
|
-0.1689 |
-0.3864 |
-0.0001 |
O2 |
-1.1990 |
-0.2475 |
0.0001 |
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-1.1938 |
0.2716 |
0.0001 |
N3 |
1.0856 |
-0.1589 |
-0.0002 |
|
1.0886 |
0.1370 |
-0.0002 |
H4 |
-0.1394 |
1.5007 |
0.0003 |
|
-0.1695 |
-1.4976 |
0.0003 |
H5 |
1.1858 |
-1.1652 |
0.0005 |
|
1.2090 |
1.1411 |
0.0004 |
H6 |
1.9125 |
0.4186 |
0.0006 |
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1.9037 |
-0.4570 |
0.0005 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2179 |
1.3621 |
1.1111 |
2.0571 |
2.0738 |
O2 |
1.2179 |
| 2.2863 |
2.0443 |
2.5552 |
3.1820 |
N3 |
1.3621 |
2.2863 |
| 2.0627 |
1.0112 |
1.0086 |
H4 |
1.1111 |
2.0443 |
2.0627 |
| 2.9771 |
2.3197 |
H5 |
2.0571 |
2.5552 |
1.0112 |
2.9771 |
| 1.7426 |
H6 |
2.0738 |
3.1820 |
1.0086 |
2.3197 |
1.7426 |
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Maximum atom distance is 3.1820Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
124.695 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.438 |
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C1 |
N3 |
H6 |
121.314 |
O2 |
C1 |
H4 |
122.671 |
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N3 |
C1 |
H4 |
112.635 |
H5 |
N3 |
H6 |
119.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.