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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1651 |
-0.0060 |
0.0000 |
|
1.1415 |
-0.2337 |
0.0000 |
| N2 |
0.0000 |
0.5586 |
0.0000 |
|
0.1092 |
0.5478 |
0.0000 |
| O3 |
-1.0555 |
-0.4423 |
0.0000 |
|
-1.1216 |
-0.2273 |
0.0000 |
| H4 |
1.3103 |
-1.0871 |
0.0000 |
|
1.0724 |
-1.3222 |
0.0000 |
| H5 |
2.0234 |
0.6601 |
0.0000 |
|
2.1134 |
0.2518 |
0.0000 |
| H6 |
-1.8800 |
0.0910 |
0.0000 |
|
-1.8259 |
0.4568 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2947 |
2.2631 |
1.0907 |
1.0864 |
3.0467 |
| N2 |
1.2947 |
|
1.4546 |
2.1035 |
2.0259 |
1.9373 |
| O3 |
2.2631 |
1.4546 |
| 2.4521 |
3.2703 |
0.9819 |
| H4 |
1.0907 |
2.1035 |
2.4521 |
| 1.8871 |
3.4009 |
| H5 |
1.0864 |
2.0259 |
3.2703 |
1.8871 |
| 3.9447 |
| H6 |
3.0467 |
1.9373 |
0.9819 |
3.4009 |
3.9447 |
|
Maximum atom distance is 3.9447Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.670 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.501 |
|
N2 |
C1 |
H5 |
116.327 |
|
N2 |
O3 |
H6 |
103.629 |
|
H4 |
C1 |
H5 |
120.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.