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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
B1B95/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1495 |
-0.0034 |
0.0000 |
|
-1.1218 |
0.2507 |
0.0000 |
N2 |
0.0000 |
0.5547 |
0.0000 |
|
-0.1194 |
-0.5417 |
0.0000 |
O3 |
-1.0406 |
-0.4396 |
0.0000 |
|
1.1108 |
0.2054 |
0.0000 |
H4 |
1.2831 |
-1.0801 |
0.0000 |
|
-1.0206 |
1.3310 |
0.0000 |
H5 |
2.0073 |
0.6535 |
0.0000 |
|
-2.1009 |
-0.2062 |
0.0000 |
H6 |
-1.8629 |
0.0814 |
0.0000 |
|
1.8017 |
-0.4803 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.2779 |
2.2331 |
1.0850 |
1.0804 |
3.0136 |
N2 |
1.2779 |
|
1.4393 |
2.0783 |
2.0097 |
1.9221 |
O3 |
2.2331 |
1.4393 |
| 2.4103 |
3.2380 |
0.9735 |
H4 |
1.0850 |
2.0783 |
2.4103 |
| 1.8788 |
3.3536 |
H5 |
1.0804 |
2.0097 |
3.2380 |
1.8788 |
| 3.9122 |
H6 |
3.0136 |
1.9221 |
0.9735 |
3.3536 |
3.9122 |
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Maximum atom distance is 3.9122Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
110.401 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
122.972 |
|
N2 |
C1 |
H5 |
116.653 |
N2 |
O3 |
H6 |
103.943 |
|
H4 |
C1 |
H5 |
120.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.