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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/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1529 |
-0.0227 |
0.0000 |
|
1.1302 |
-0.2288 |
0.0000 |
N2 |
0.0000 |
0.5503 |
0.0000 |
|
0.0986 |
0.5414 |
0.0000 |
O3 |
-1.0482 |
-0.4241 |
0.0000 |
|
-1.1072 |
-0.2295 |
0.0000 |
H4 |
1.2901 |
-1.1128 |
0.0000 |
|
1.0699 |
-1.3258 |
0.0000 |
H5 |
2.0227 |
0.6393 |
0.0000 |
|
2.1045 |
0.2667 |
0.0000 |
H6 |
-1.8446 |
0.1503 |
0.0000 |
|
-1.7878 |
0.4783 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.2874 |
2.2374 |
1.0987 |
1.0930 |
3.0025 |
N2 |
1.2874 |
|
1.4311 |
2.1047 |
2.0246 |
1.8875 |
O3 |
2.2374 |
1.4311 |
| 2.4376 |
3.2498 |
0.9819 |
H4 |
1.0987 |
2.1047 |
2.4376 |
| 1.8991 |
3.3796 |
H5 |
1.0930 |
2.0246 |
3.2498 |
1.8991 |
| 3.8981 |
H6 |
3.0025 |
1.8875 |
0.9819 |
3.3796 |
3.8981 |
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Maximum atom distance is 3.8981Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
110.665 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
123.597 |
|
N2 |
C1 |
H5 |
116.299 |
N2 |
O3 |
H6 |
101.291 |
|
H4 |
C1 |
H5 |
120.104 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.