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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
B3PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1665 |
-0.0550 |
0.0000 |
|
1.1441 |
-0.2343 |
0.0000 |
| N2 |
0.0000 |
0.5703 |
0.0000 |
|
0.0880 |
0.5634 |
0.0000 |
| O3 |
-1.0607 |
-0.4143 |
0.0000 |
|
-1.1119 |
-0.2457 |
0.0000 |
| H4 |
1.2882 |
-1.1499 |
0.0000 |
|
1.0954 |
-1.3349 |
0.0000 |
| H5 |
2.0643 |
0.5768 |
0.0000 |
|
2.1286 |
0.2515 |
0.0000 |
| H6 |
-1.8664 |
0.2255 |
0.0000 |
|
-1.8093 |
0.5107 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3235 |
2.2560 |
1.1017 |
1.0978 |
3.0459 |
| N2 |
1.3235 |
|
1.4472 |
2.1491 |
2.0643 |
1.8980 |
| O3 |
2.2560 |
1.4472 |
| 2.4614 |
3.2784 |
1.0289 |
| H4 |
1.1017 |
2.1491 |
2.4614 |
| 1.8932 |
3.4414 |
| H5 |
1.0978 |
2.0643 |
3.2784 |
1.8932 |
| 3.9464 |
| H6 |
3.0459 |
1.8980 |
1.0289 |
3.4414 |
3.9464 |
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Maximum atom distance is 3.9464Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
108.940 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
124.531 |
|
N2 |
C1 |
H5 |
116.671 |
|
N2 |
O3 |
H6 |
98.683 |
|
H4 |
C1 |
H5 |
118.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.