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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
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1410 |
-0.0371 |
0.0000 |
|
1.1187 |
-0.2274 |
0.0000 |
| N2 |
0.0000 |
0.5494 |
0.0000 |
|
0.0919 |
0.5417 |
0.0000 |
| O3 |
-1.0344 |
-0.4079 |
0.0000 |
|
-1.0880 |
-0.2292 |
0.0000 |
| H4 |
1.2462 |
-1.1200 |
0.0000 |
|
1.0414 |
-1.3126 |
0.0000 |
| H5 |
2.0121 |
0.6060 |
0.0000 |
|
2.0851 |
0.2609 |
0.0000 |
| H6 |
-1.8292 |
0.1540 |
0.0000 |
|
-1.7777 |
0.4577 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2829 |
2.2068 |
1.0880 |
1.0828 |
2.9763 |
| N2 |
1.2829 |
|
1.4094 |
2.0833 |
2.0129 |
1.8714 |
| O3 |
2.2068 |
1.4094 |
| 2.3892 |
3.2108 |
0.9733 |
| H4 |
1.0880 |
2.0833 |
2.3892 |
| 1.8883 |
3.3288 |
| H5 |
1.0828 |
2.0129 |
3.2108 |
1.8883 |
| 3.8678 |
| H6 |
2.9763 |
1.8714 |
0.9733 |
3.3288 |
3.8678 |
|
Maximum atom distance is 3.8678Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.012 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.756 |
|
N2 |
C1 |
H5 |
116.358 |
|
N2 |
O3 |
H6 |
101.958 |
|
H4 |
C1 |
H5 |
120.885 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.