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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
mPW1PW91/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Na1 |
0.0000 |
0.0000 |
1.6743 |
|
1.6743 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
-0.2822 |
|
-0.2822 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.6503 |
|
-1.6503 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0210 |
-2.0861 |
|
-2.0861 |
1.0107 |
-0.1444 |
| H5 |
0.8842 |
-0.5105 |
-2.0861 |
|
-2.0861 |
-0.3803 |
0.9475 |
| H6 |
-0.8842 |
-0.5105 |
-2.0861 |
|
-2.0861 |
-0.6304 |
-0.8031 |
Atom - Atom Distances (Å)
| |
Na1 |
O2 |
C3 |
H4 |
H5 |
H6 |
| Na1 |
| 1.9565 |
3.3246 |
3.8966 |
3.8966 |
3.8966 |
| O2 |
1.9565 |
|
1.3681 |
2.0728 |
2.0728 |
2.0728 |
| C3 |
3.3246 |
1.3681 |
|
1.1102 |
1.1102 |
1.1102 |
| H4 |
3.8966 |
2.0728 |
1.1102 |
| 1.7684 |
1.7684 |
| H5 |
3.8966 |
2.0728 |
1.1102 |
1.7684 |
| 1.7684 |
| H6 |
3.8966 |
2.0728 |
1.1102 |
1.7684 |
1.7684 |
|
Maximum atom distance is 3.8966Å
between atoms Na1 and H5.
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 |
113.118 |
|
O2 |
C3 |
H5 |
113.118 |
|
O2 |
C3 |
H6 |
113.118 |
|
H4 |
C3 |
H5 |
105.591 |
|
H4 |
C3 |
H6 |
105.591 |
|
H5 |
C3 |
H6 |
105.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.