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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4243 |
0.0000 |
|
-0.1416 |
-0.4000 |
0.0000 |
| O2 |
1.2078 |
0.2289 |
0.0000 |
|
-1.2149 |
0.1874 |
0.0000 |
| N3 |
-0.9474 |
-0.5638 |
0.0000 |
|
1.0812 |
0.2152 |
0.0000 |
| H4 |
-0.4445 |
1.4435 |
0.0000 |
|
-0.0628 |
-1.5091 |
0.0000 |
| H5 |
-0.6539 |
-1.5321 |
0.0000 |
|
1.1277 |
1.2260 |
0.0000 |
| H6 |
-1.9321 |
-0.3416 |
0.0000 |
|
1.9353 |
-0.3229 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2235 |
1.3689 |
1.1119 |
2.0628 |
2.0784 |
| O2 |
1.2235 |
| 2.2963 |
2.0507 |
2.5626 |
3.1913 |
| N3 |
1.3689 |
2.2963 |
| 2.0693 |
1.0118 |
1.0095 |
| H4 |
1.1119 |
2.0507 |
2.0693 |
| 2.9830 |
2.3237 |
| H5 |
2.0628 |
2.5626 |
1.0118 |
2.9830 |
| 1.7468 |
| H6 |
2.0784 |
3.1913 |
1.0095 |
2.3237 |
1.7468 |
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Maximum atom distance is 3.1913Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.605 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.339 |
|
C1 |
N3 |
H6 |
121.079 |
|
O2 |
C1 |
H4 |
122.751 |
|
N3 |
C1 |
H4 |
112.643 |
|
H5 |
N3 |
H6 |
119.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.