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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 CH2NOH (formaldoxime)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h3H,1H2 INChIKey=SQDFHQJTAWCFIB-UHFFFAOYSA-N
PBE1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1493 |
0.0045 |
0.0000 |
|
-1.1361 |
0.1738 |
0.0000 |
| N2 |
0.0000 |
0.5671 |
0.0000 |
|
-0.0880 |
-0.5602 |
0.0000 |
| O3 |
-1.0419 |
-0.4598 |
0.0000 |
|
1.1006 |
0.2926 |
0.0000 |
| H4 |
1.2841 |
-1.0740 |
0.0000 |
|
-1.1019 |
1.2602 |
0.0000 |
| H5 |
2.0162 |
0.6548 |
0.0000 |
|
-2.0933 |
-0.3341 |
0.0000 |
| H6 |
-1.8610 |
0.1007 |
0.0000 |
|
1.8228 |
-0.3882 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2796 |
2.2398 |
1.0869 |
1.0837 |
3.0118 |
| N2 |
1.2796 |
|
1.4629 |
2.0837 |
2.0181 |
1.9185 |
| O3 |
2.2398 |
1.4629 |
| 2.4057 |
3.2548 |
0.9925 |
| H4 |
1.0869 |
2.0837 |
2.4057 |
| 1.8774 |
3.3573 |
| H5 |
1.0837 |
2.0181 |
3.2548 |
1.8774 |
| 3.9165 |
| H6 |
3.0118 |
1.9185 |
0.9925 |
3.3573 |
3.9165 |
|
Maximum atom distance is 3.9165Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
109.332 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.205 |
|
N2 |
C1 |
H5 |
117.041 |
|
N2 |
O3 |
H6 |
101.031 |
|
H4 |
C1 |
H5 |
119.755 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.