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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
TPSSh/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1591 |
0.0052 |
0.0000 |
|
-1.1315 |
0.2513 |
0.0000 |
| N2 |
0.0000 |
0.5669 |
0.0000 |
|
-0.1254 |
-0.5529 |
0.0000 |
| O3 |
-1.0496 |
-0.4590 |
0.0000 |
|
1.1251 |
0.2155 |
0.0000 |
| H4 |
1.3001 |
-1.0722 |
0.0000 |
|
-1.0307 |
1.3332 |
0.0000 |
| H5 |
2.0147 |
0.6687 |
0.0000 |
|
-2.1127 |
-0.2065 |
0.0000 |
| H6 |
-1.8727 |
0.0761 |
0.0000 |
|
1.8094 |
-0.4885 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2880 |
2.2569 |
1.0866 |
1.0827 |
3.0325 |
| N2 |
1.2880 |
|
1.4677 |
2.0921 |
2.0172 |
1.9359 |
| O3 |
2.2569 |
1.4677 |
| 2.4283 |
3.2651 |
0.9818 |
| H4 |
1.0866 |
2.0921 |
2.4283 |
| 1.8819 |
3.3742 |
| H5 |
1.0827 |
2.0172 |
3.2651 |
1.8819 |
| 3.9322 |
| H6 |
3.0325 |
1.9359 |
0.9818 |
3.3742 |
3.9322 |
|
Maximum atom distance is 3.9322Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
109.795 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.312 |
|
N2 |
C1 |
H5 |
116.354 |
|
N2 |
O3 |
H6 |
102.620 |
|
H4 |
C1 |
H5 |
120.334 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.