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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1202 |
-0.0290 |
0.0000 |
|
1.1005 |
-0.2112 |
0.0000 |
| N2 |
0.0000 |
0.5181 |
0.0000 |
|
0.0844 |
0.5111 |
0.0000 |
| O3 |
-1.0177 |
-0.3871 |
0.0000 |
|
-1.0672 |
-0.2161 |
0.0000 |
| H4 |
1.2390 |
-1.1018 |
0.0000 |
|
1.0429 |
-1.2890 |
0.0000 |
| H5 |
1.9817 |
0.6131 |
0.0000 |
|
2.0551 |
0.2820 |
0.0000 |
| H6 |
-1.8000 |
0.1335 |
0.0000 |
|
-1.7542 |
0.4250 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2466 |
2.1677 |
1.0793 |
1.0745 |
2.9247 |
| N2 |
1.2466 |
|
1.3620 |
2.0394 |
1.9840 |
1.8406 |
| O3 |
2.1677 |
1.3620 |
| 2.3672 |
3.1618 |
0.9397 |
| H4 |
1.0793 |
2.0394 |
2.3672 |
| 1.8688 |
3.2805 |
| H5 |
1.0745 |
1.9840 |
3.1618 |
1.8688 |
| 3.8120 |
| H6 |
2.9247 |
1.8406 |
0.9397 |
3.2805 |
3.8120 |
|
Maximum atom distance is 3.8120Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
112.318 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.354 |
|
N2 |
C1 |
H5 |
117.271 |
|
N2 |
O3 |
H6 |
104.705 |
|
H4 |
C1 |
H5 |
120.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.