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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 C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5872 |
|
0.0000 |
0.5872 |
0.0000 |
| C2 |
0.0000 |
1.2849 |
-0.2606 |
|
1.2849 |
-0.2606 |
0.0000 |
| C3 |
0.0000 |
-1.2849 |
-0.2606 |
|
-1.2849 |
-0.2606 |
0.0000 |
| H4 |
0.8785 |
0.0000 |
1.2488 |
|
0.0000 |
1.2488 |
0.8785 |
| H5 |
-0.8785 |
0.0000 |
1.2488 |
|
0.0000 |
1.2488 |
-0.8785 |
| H6 |
0.0000 |
2.1832 |
0.3699 |
|
2.1832 |
0.3699 |
0.0000 |
| H7 |
0.0000 |
-2.1832 |
0.3699 |
|
-2.1832 |
0.3699 |
0.0000 |
| H8 |
0.8858 |
1.3321 |
-0.9085 |
|
1.3321 |
-0.9085 |
0.8858 |
| H9 |
-0.8858 |
1.3321 |
-0.9085 |
|
1.3321 |
-0.9085 |
-0.8858 |
| H10 |
-0.8858 |
-1.3321 |
-0.9085 |
|
-1.3321 |
-0.9085 |
-0.8858 |
| H11 |
0.8858 |
-1.3321 |
-0.9085 |
|
-1.3321 |
-0.9085 |
0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5394 |
1.5394 |
1.0997 |
1.0997 |
2.1940 |
2.1940 |
2.1901 |
2.1901 |
2.1901 |
2.1901 |
| C2 |
1.5394 |
| 2.5699 |
2.1682 |
2.1682 |
1.0974 |
3.5250 |
1.0985 |
1.0985 |
2.8378 |
2.8378 |
| C3 |
1.5394 |
2.5699 |
| 2.1682 |
2.1682 |
3.5250 |
1.0974 |
2.8378 |
2.8378 |
1.0985 |
1.0985 |
| H4 |
1.0997 |
2.1682 |
2.1682 |
| 1.7570 |
2.5121 |
2.5121 |
2.5354 |
3.0889 |
3.0889 |
2.5354 |
| H5 |
1.0997 |
2.1682 |
2.1682 |
1.7570 |
| 2.5121 |
2.5121 |
3.0889 |
2.5354 |
2.5354 |
3.0889 |
| H6 |
2.1940 |
1.0974 |
3.5250 |
2.5121 |
2.5121 |
| 4.3664 |
1.7729 |
1.7729 |
3.8440 |
3.8440 |
| H7 |
2.1940 |
3.5250 |
1.0974 |
2.5121 |
2.5121 |
4.3664 |
| 3.8440 |
3.8440 |
1.7729 |
1.7729 |
| H8 |
2.1901 |
1.0985 |
2.8378 |
2.5354 |
3.0889 |
1.7729 |
3.8440 |
| 1.7716 |
3.1995 |
2.6642 |
| H9 |
2.1901 |
1.0985 |
2.8378 |
3.0889 |
2.5354 |
1.7729 |
3.8440 |
1.7716 |
| 2.6642 |
3.1995 |
| H10 |
2.1901 |
2.8378 |
1.0985 |
3.0889 |
2.5354 |
3.8440 |
1.7729 |
3.1995 |
2.6642 |
| 1.7716 |
| H11 |
2.1901 |
2.8378 |
1.0985 |
2.5354 |
3.0889 |
3.8440 |
1.7729 |
2.6642 |
3.1995 |
1.7716 |
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Maximum atom distance is 4.3664Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
113.166 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.520 |
|
C1 |
C2 |
H8 |
111.142 |
|
C1 |
C2 |
H9 |
111.142 |
|
C1 |
C3 |
H7 |
111.520 |
|
C1 |
C3 |
H10 |
111.142 |
|
C1 |
C3 |
H11 |
111.142 |
|
C2 |
C1 |
H4 |
109.347 |
|
C2 |
C1 |
H5 |
109.347 |
|
C3 |
C1 |
H4 |
109.347 |
|
C3 |
C1 |
H5 |
109.347 |
|
H4 |
C1 |
H5 |
106.041 |
|
H6 |
C2 |
H8 |
107.681 |
|
H6 |
C2 |
H9 |
107.681 |
|
H7 |
C3 |
H10 |
107.681 |
|
H7 |
C3 |
H11 |
107.681 |
|
H8 |
C2 |
H9 |
107.486 |
|
H10 |
C3 |
H11 |
107.486 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.