|
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 CH2NOH (formaldoxime)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h3H,1H2 INChIKey=SQDFHQJTAWCFIB-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1456 |
-0.0321 |
0.0000 |
|
-1.1237 |
0.2250 |
0.0000 |
| N2 |
0.0000 |
0.5383 |
0.0000 |
|
-0.0908 |
-0.5306 |
0.0000 |
| O3 |
-1.0406 |
-0.4050 |
0.0000 |
|
1.0940 |
0.2236 |
0.0000 |
| H4 |
1.2729 |
-1.1233 |
0.0000 |
|
-1.0651 |
1.3221 |
0.0000 |
| H5 |
2.0134 |
0.6305 |
0.0000 |
|
-2.0909 |
-0.2817 |
0.0000 |
| H6 |
-1.8347 |
0.1573 |
0.0000 |
|
1.7819 |
-0.4647 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2797 |
2.2178 |
1.0987 |
1.0918 |
2.9863 |
| N2 |
1.2797 |
|
1.4045 |
2.0932 |
2.0155 |
1.8739 |
| O3 |
2.2178 |
1.4045 |
| 2.4225 |
3.2248 |
0.9731 |
| H4 |
1.0987 |
2.0932 |
2.4225 |
| 1.9038 |
3.3612 |
| H5 |
1.0918 |
2.0155 |
3.2248 |
1.9038 |
| 3.8771 |
| H6 |
2.9863 |
1.8739 |
0.9731 |
3.3612 |
3.8771 |
|
Maximum atom distance is 3.8771Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.338 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.127 |
|
N2 |
C1 |
H5 |
116.167 |
|
N2 |
O3 |
H6 |
102.504 |
|
H4 |
C1 |
H5 |
120.706 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.