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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H7+ (Ethane, protonated)
1A C2
1910171554
InChI=1S/C2H7/c1-3-2/h1-2H3/q+1 INChIKey=UQJIDEGGAKZKSY-UHFFFAOYSA-N
CCSD(T)/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.0000 |
0.7275 |
|
0.0000 |
0.7275 |
0.0000 |
| C2 |
0.0000 |
0.9858 |
-0.0176 |
|
0.9858 |
-0.0176 |
-0.0028 |
| C3 |
0.0000 |
-0.9858 |
-0.0176 |
|
-0.9858 |
-0.0176 |
0.0028 |
| H4 |
0.4321 |
1.5284 |
0.8291 |
|
1.5296 |
0.8291 |
0.4278 |
| H5 |
-0.4321 |
-1.5284 |
0.8291 |
|
-1.5296 |
0.8291 |
-0.4278 |
| H6 |
0.6552 |
0.9978 |
-0.8788 |
|
0.9996 |
-0.8788 |
0.6524 |
| H7 |
-0.6552 |
-0.9978 |
-0.8788 |
|
-0.9996 |
-0.8788 |
-0.6524 |
| H8 |
-1.0394 |
1.2244 |
-0.2082 |
|
1.2215 |
-0.2082 |
-1.0429 |
| H9 |
1.0394 |
-1.2244 |
-0.2082 |
|
-1.2215 |
-0.2082 |
1.0429 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
1.2357 |
1.2357 |
1.5915 |
1.5915 |
2.0013 |
2.0013 |
1.8588 |
1.8588 |
| C2 |
1.2357 |
| 1.9715 |
1.0946 |
2.6879 |
1.0821 |
2.2595 |
1.0834 |
2.4498 |
| C3 |
1.2357 |
1.9715 |
| 2.6879 |
1.0946 |
2.2595 |
1.0821 |
2.4498 |
1.0834 |
| H4 |
1.5915 |
1.0946 |
2.6879 |
| 3.1766 |
1.8023 |
3.2373 |
1.8258 |
3.0038 |
| H5 |
1.5915 |
2.6879 |
1.0946 |
3.1766 |
| 3.2373 |
1.8023 |
3.0038 |
1.8258 |
| H6 |
2.0013 |
1.0821 |
2.2595 |
1.8023 |
3.2373 |
| 2.3873 |
1.8365 |
2.3528 |
| H7 |
2.0013 |
2.2595 |
1.0821 |
3.2373 |
1.8023 |
2.3873 |
| 2.3528 |
1.8365 |
| H8 |
1.8588 |
1.0834 |
2.4498 |
1.8258 |
3.0038 |
1.8365 |
2.3528 |
| 3.2123 |
| H9 |
1.8588 |
2.4498 |
1.0834 |
3.0038 |
1.8258 |
2.3528 |
1.8365 |
3.2123 |
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Maximum atom distance is 3.2373Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
H4 |
85.926 |
|
H1 |
C2 |
H6 |
119.257 |
|
H1 |
C2 |
H8 |
106.368 |
|
H1 |
C3 |
H5 |
85.926 |
|
H1 |
C3 |
H7 |
119.257 |
|
H1 |
C3 |
H9 |
106.368 |
|
C2 |
H1 |
C3 |
105.825 |
|
H4 |
C2 |
H6 |
111.786 |
|
H4 |
C2 |
H8 |
113.927 |
|
H5 |
C3 |
H7 |
111.786 |
|
H5 |
C3 |
H9 |
113.927 |
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H6 |
C2 |
H8 |
116.008 |
|
H7 |
C3 |
H9 |
116.008 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.