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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
B2PLYP=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1424 |
-0.0285 |
0.0000 |
|
-1.1214 |
0.2196 |
0.0000 |
| N2 |
0.0000 |
0.5431 |
0.0000 |
|
-0.0910 |
-0.5354 |
0.0000 |
| O3 |
-1.0356 |
-0.4101 |
0.0000 |
|
1.0897 |
0.2307 |
0.0000 |
| H4 |
1.2578 |
-1.1094 |
0.0000 |
|
-1.0540 |
1.3046 |
0.0000 |
| H5 |
2.0049 |
0.6236 |
0.0000 |
|
-2.0810 |
-0.2787 |
0.0000 |
| H6 |
-1.8325 |
0.1360 |
0.0000 |
|
1.7838 |
-0.4413 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2774 |
2.2111 |
1.0870 |
1.0812 |
2.9794 |
| N2 |
1.2774 |
|
1.4074 |
2.0767 |
2.0065 |
1.8772 |
| O3 |
2.2111 |
1.4074 |
| 2.3976 |
3.2113 |
0.9660 |
| H4 |
1.0870 |
2.0767 |
2.3976 |
| 1.8872 |
3.3318 |
| H5 |
1.0812 |
2.0065 |
3.2113 |
1.8872 |
| 3.8682 |
| H6 |
2.9794 |
1.8772 |
0.9660 |
3.3318 |
3.8682 |
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Maximum atom distance is 3.8682Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.675 |
|
N2 |
C1 |
H5 |
116.329 |
|
N2 |
O3 |
H6 |
102.955 |
|
H4 |
C1 |
H5 |
120.996 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.