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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
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1514 |
-0.0174 |
0.0000 |
|
1.1288 |
-0.2277 |
0.0000 |
N2 |
0.0000 |
0.5460 |
0.0000 |
|
0.0999 |
0.5368 |
0.0000 |
O3 |
-1.0466 |
-0.4255 |
0.0000 |
|
-1.1068 |
-0.2268 |
0.0000 |
H4 |
1.2890 |
-1.1049 |
0.0000 |
|
1.0652 |
-1.3220 |
0.0000 |
H5 |
2.0136 |
0.6497 |
0.0000 |
|
2.0984 |
0.2704 |
0.0000 |
H6 |
-1.8382 |
0.1409 |
0.0000 |
|
-1.7814 |
0.4748 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.2819 |
2.2356 |
1.0961 |
1.0901 |
2.9938 |
N2 |
1.2819 |
|
1.4280 |
2.0945 |
2.0162 |
1.8823 |
O3 |
2.2356 |
1.4280 |
| 2.4324 |
3.2435 |
0.9734 |
H4 |
1.0961 |
2.0945 |
2.4324 |
| 1.8983 |
3.3662 |
H5 |
1.0901 |
2.0162 |
3.2435 |
1.8983 |
| 3.8852 |
H6 |
2.9938 |
1.8823 |
0.9734 |
3.3662 |
3.8852 |
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Maximum atom distance is 3.8852Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
111.060 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
123.283 |
|
N2 |
C1 |
H5 |
116.197 |
N2 |
O3 |
H6 |
101.551 |
|
H4 |
C1 |
H5 |
120.520 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.