|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHONH2 (formamide)
1A Non-Planar
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1543 |
0.4040 |
-0.0000 |
|
0.1465 |
0.4069 |
-0.0000 |
| O2 |
1.2264 |
-0.2511 |
0.0000 |
|
1.2310 |
-0.2275 |
0.0000 |
| N3 |
-1.1055 |
-0.1647 |
-0.0001 |
|
-1.1022 |
-0.1860 |
-0.0000 |
| H4 |
0.1336 |
1.5084 |
-0.0002 |
|
0.1045 |
1.5107 |
-0.0002 |
| H5 |
-1.1903 |
-1.1738 |
-0.0001 |
|
-1.1674 |
-1.1966 |
-0.0001 |
| H6 |
-1.9412 |
0.4036 |
0.0005 |
|
-1.9487 |
0.3661 |
0.0005 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2564 |
1.3823 |
1.1045 |
2.0730 |
2.0955 |
| O2 |
1.2564 |
| 2.3335 |
2.0712 |
2.5868 |
3.2346 |
| N3 |
1.3823 |
2.3335 |
| 2.0820 |
1.0127 |
1.0106 |
| H4 |
1.1045 |
2.0712 |
2.0820 |
| 2.9911 |
2.3507 |
| H5 |
2.0730 |
2.5868 |
1.0127 |
2.9911 |
| 1.7470 |
| H6 |
2.0955 |
3.2346 |
1.0106 |
2.3507 |
1.7470 |
|
Maximum atom distance is 3.2346Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
124.275 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.095 |
|
C1 |
N3 |
H6 |
121.488 |
|
O2 |
C1 |
H4 |
122.502 |
|
N3 |
C1 |
H4 |
113.223 |
|
H5 |
N3 |
H6 |
119.417 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.