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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
MP4/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1415 |
-0.0352 |
0.0000 |
|
1.1192 |
-0.2269 |
0.0000 |
| N2 |
0.0000 |
0.5467 |
0.0000 |
|
0.0921 |
0.5389 |
0.0000 |
| O3 |
-1.0355 |
-0.4079 |
0.0000 |
|
-1.0894 |
-0.2277 |
0.0000 |
| H4 |
1.2443 |
-1.1172 |
0.0000 |
|
1.0384 |
-1.3107 |
0.0000 |
| H5 |
2.0081 |
0.6107 |
0.0000 |
|
2.0822 |
0.2638 |
0.0000 |
| H6 |
-1.8174 |
0.1536 |
0.0000 |
|
-1.7656 |
0.4575 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2812 |
2.2086 |
1.0868 |
1.0808 |
2.9649 |
| N2 |
1.2812 |
|
1.4083 |
2.0777 |
2.0091 |
1.8594 |
| O3 |
2.2086 |
1.4083 |
| 2.3875 |
3.2095 |
0.9627 |
| H4 |
1.0868 |
2.0777 |
2.3875 |
| 1.8891 |
3.3150 |
| H5 |
1.0808 |
2.0091 |
3.2095 |
1.8891 |
| 3.8527 |
| H6 |
2.9649 |
1.8594 |
0.9627 |
3.3150 |
3.8527 |
|
Maximum atom distance is 3.8527Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.315 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.441 |
|
N2 |
C1 |
H5 |
116.293 |
|
N2 |
O3 |
H6 |
101.645 |
|
H4 |
C1 |
H5 |
121.266 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.