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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4285 |
0.0000 |
|
-0.1631 |
-0.3962 |
0.0000 |
| O2 |
1.2145 |
0.2102 |
0.0000 |
|
-1.2030 |
0.2679 |
0.0000 |
| N3 |
-0.9587 |
-0.5509 |
0.0000 |
|
1.0963 |
0.1445 |
0.0000 |
| H4 |
-0.3979 |
1.4421 |
0.0000 |
|
-0.1810 |
-1.4850 |
0.0000 |
| H5 |
-0.6768 |
-1.5092 |
0.0000 |
|
1.2004 |
1.1380 |
0.0000 |
| H6 |
-1.9297 |
-0.3288 |
0.0000 |
|
1.9096 |
-0.4305 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2339 |
1.3705 |
1.0889 |
2.0525 |
2.0730 |
| O2 |
1.2339 |
| 2.3026 |
2.0291 |
2.5561 |
3.1901 |
| N3 |
1.3705 |
2.3026 |
| 2.0704 |
0.9989 |
0.9961 |
| H4 |
1.0889 |
2.0291 |
2.0704 |
| 2.9645 |
2.3415 |
| H5 |
2.0525 |
2.5561 |
0.9989 |
2.9645 |
| 1.7214 |
| H6 |
2.0730 |
3.1901 |
0.9961 |
2.3415 |
1.7214 |
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Maximum atom distance is 3.1901Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.201 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.218 |
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C1 |
N3 |
H6 |
121.504 |
|
O2 |
C1 |
H4 |
121.620 |
|
N3 |
C1 |
H4 |
114.179 |
|
H5 |
N3 |
H6 |
119.278 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.