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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 NaOCH3 (Sodium methoxide)
1A1 C3V
1910171554
InChI=1S/CH3O.Na/c1-2;/h1H3;/q-1;+1 INChIKey=WQDUMFSSJAZKTM-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Na1 |
0.0000 |
0.0000 |
1.5747 |
|
1.5747 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
-0.2093 |
|
-0.2093 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.5754 |
|
-1.5754 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0259 |
-2.0651 |
|
-2.0651 |
0.2488 |
0.9953 |
| H5 |
0.8885 |
-0.5130 |
-2.0651 |
|
-2.0651 |
0.7375 |
-0.7131 |
| H6 |
-0.8885 |
-0.5130 |
-2.0651 |
|
-2.0651 |
-0.9863 |
-0.2821 |
Atom - Atom Distances (Å)
| |
Na1 |
O2 |
C3 |
H4 |
H5 |
H6 |
| Na1 |
| 1.7840 |
3.1501 |
3.7816 |
3.7816 |
3.7816 |
| O2 |
1.7840 |
|
1.3662 |
2.1205 |
2.1205 |
2.1205 |
| C3 |
3.1501 |
1.3662 |
|
1.1368 |
1.1368 |
1.1368 |
| H4 |
3.7816 |
2.1205 |
1.1368 |
| 1.7769 |
1.7769 |
| H5 |
3.7816 |
2.1205 |
1.1368 |
1.7769 |
| 1.7769 |
| H6 |
3.7816 |
2.1205 |
1.1368 |
1.7769 |
1.7769 |
|
Maximum atom distance is 3.7816Å
between atoms Na1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Na1 |
O2 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C3 |
H4 |
115.516 |
|
O2 |
C3 |
H5 |
115.516 |
|
O2 |
C3 |
H6 |
115.516 |
|
H4 |
C3 |
H5 |
102.807 |
|
H4 |
C3 |
H6 |
102.807 |
|
H5 |
C3 |
H6 |
102.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.