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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
SVWN/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4182 |
0.0000 |
|
-0.1516 |
-0.3897 |
0.0000 |
O2 |
1.2007 |
0.2250 |
0.0000 |
|
-1.2006 |
0.2257 |
0.0000 |
N3 |
-0.9394 |
-0.5544 |
0.0000 |
|
1.0765 |
0.1761 |
0.0000 |
H4 |
-0.4606 |
1.4411 |
0.0000 |
|
-0.0933 |
-1.5100 |
0.0000 |
H5 |
-0.6348 |
-1.5281 |
0.0000 |
|
1.1458 |
1.1939 |
0.0000 |
H6 |
-1.9345 |
-0.3408 |
0.0000 |
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1.9264 |
-0.3839 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.2161 |
1.3522 |
1.1218 |
2.0472 |
2.0780 |
O2 |
1.2161 |
| 2.2776 |
2.0589 |
2.5382 |
3.1858 |
N3 |
1.3522 |
2.2776 |
| 2.0521 |
1.0202 |
1.0178 |
H4 |
1.1218 |
2.0589 |
2.0521 |
| 2.9743 |
2.3124 |
H5 |
2.0472 |
2.5382 |
1.0202 |
2.9743 |
| 1.7604 |
H6 |
2.0780 |
3.1858 |
1.0178 |
2.3124 |
1.7604 |
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Maximum atom distance is 3.1858Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
124.865 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
118.626 |
|
C1 |
N3 |
H6 |
121.887 |
O2 |
C1 |
H4 |
123.383 |
|
N3 |
C1 |
H4 |
111.753 |
H5 |
N3 |
H6 |
119.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.