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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
CCD/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5940 |
|
0.0000 |
0.5940 |
0.0000 |
| C2 |
0.0000 |
1.2897 |
-0.2638 |
|
1.2897 |
-0.2638 |
0.0000 |
| C3 |
0.0000 |
-1.2897 |
-0.2638 |
|
-1.2897 |
-0.2638 |
0.0000 |
| H4 |
0.8851 |
0.0000 |
1.2561 |
|
0.0000 |
1.2561 |
0.8851 |
| H5 |
-0.8851 |
0.0000 |
1.2561 |
|
0.0000 |
1.2561 |
-0.8851 |
| H6 |
0.0000 |
2.1920 |
0.3702 |
|
2.1920 |
0.3702 |
0.0000 |
| H7 |
0.0000 |
-2.1920 |
0.3702 |
|
-2.1920 |
0.3702 |
0.0000 |
| H8 |
0.8922 |
1.3275 |
-0.9126 |
|
1.3275 |
-0.9126 |
0.8922 |
| H9 |
-0.8922 |
1.3275 |
-0.9126 |
|
1.3275 |
-0.9126 |
-0.8922 |
| H10 |
-0.8922 |
-1.3275 |
-0.9126 |
|
-1.3275 |
-0.9126 |
-0.8922 |
| H11 |
0.8922 |
-1.3275 |
-0.9126 |
|
-1.3275 |
-0.9126 |
0.8922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5489 |
1.5489 |
1.1054 |
1.1054 |
2.2034 |
2.2034 |
2.1973 |
2.1973 |
2.1973 |
2.1973 |
| C2 |
1.5489 |
| 2.5794 |
2.1811 |
2.1811 |
1.1028 |
3.5390 |
1.1038 |
1.1038 |
2.8402 |
2.8402 |
| C3 |
1.5489 |
2.5794 |
| 2.1811 |
2.1811 |
3.5390 |
1.1028 |
2.8402 |
2.8402 |
1.1038 |
1.1038 |
| H4 |
1.1054 |
2.1811 |
2.1811 |
| 1.7702 |
2.5245 |
2.5245 |
2.5428 |
3.1023 |
3.1023 |
2.5428 |
| H5 |
1.1054 |
2.1811 |
2.1811 |
1.7702 |
| 2.5245 |
2.5245 |
3.1023 |
2.5428 |
2.5428 |
3.1023 |
| H6 |
2.2034 |
1.1028 |
3.5390 |
2.5245 |
2.5245 |
| 4.3841 |
1.7858 |
1.7858 |
3.8508 |
3.8508 |
| H7 |
2.2034 |
3.5390 |
1.1028 |
2.5245 |
2.5245 |
4.3841 |
| 3.8508 |
3.8508 |
1.7858 |
1.7858 |
| H8 |
2.1973 |
1.1038 |
2.8402 |
2.5428 |
3.1023 |
1.7858 |
3.8508 |
| 1.7844 |
3.1989 |
2.6550 |
| H9 |
2.1973 |
1.1038 |
2.8402 |
3.1023 |
2.5428 |
1.7858 |
3.8508 |
1.7844 |
| 2.6550 |
3.1989 |
| H10 |
2.1973 |
2.8402 |
1.1038 |
3.1023 |
2.5428 |
3.8508 |
1.7858 |
3.1989 |
2.6550 |
| 1.7844 |
| H11 |
2.1973 |
2.8402 |
1.1038 |
2.5428 |
3.1023 |
3.8508 |
1.7858 |
2.6550 |
3.1989 |
1.7844 |
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Maximum atom distance is 4.3841Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.279 |
|
C1 |
C2 |
H8 |
110.734 |
|
C1 |
C2 |
H9 |
110.734 |
|
C1 |
C3 |
H7 |
111.279 |
|
C1 |
C3 |
H10 |
110.734 |
|
C1 |
C3 |
H11 |
110.734 |
|
C2 |
C1 |
H4 |
109.375 |
|
C2 |
C1 |
H5 |
109.375 |
|
C3 |
C1 |
H4 |
109.375 |
|
C3 |
C1 |
H5 |
109.375 |
|
H4 |
C1 |
H5 |
106.400 |
|
H6 |
C2 |
H8 |
108.053 |
|
H6 |
C2 |
H9 |
108.053 |
|
H7 |
C3 |
H10 |
108.053 |
|
H7 |
C3 |
H11 |
108.053 |
|
H8 |
C2 |
H9 |
107.861 |
|
H10 |
C3 |
H11 |
107.861 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.