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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 C5H12 (Pentane)
1A1 C2V
1910171554
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 INChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3151 |
|
0.3151 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2798 |
-0.5219 |
|
-0.5219 |
0.0000 |
1.2798 |
| C3 |
0.0000 |
-1.2798 |
-0.5219 |
|
-0.5219 |
0.0000 |
-1.2798 |
| C4 |
0.0000 |
2.5519 |
0.3231 |
|
0.3231 |
0.0000 |
2.5519 |
| C5 |
0.0000 |
-2.5519 |
0.3231 |
|
0.3231 |
0.0000 |
-2.5519 |
| H6 |
0.8782 |
0.0000 |
0.9783 |
|
0.9783 |
0.8782 |
0.0000 |
| H7 |
-0.8782 |
0.0000 |
0.9783 |
|
0.9783 |
-0.8782 |
0.0000 |
| H8 |
0.8778 |
1.2790 |
-1.1839 |
|
-1.1839 |
0.8778 |
1.2790 |
| H9 |
-0.8778 |
1.2790 |
-1.1839 |
|
-1.1839 |
-0.8778 |
1.2790 |
| H10 |
-0.8778 |
-1.2790 |
-1.1839 |
|
-1.1839 |
-0.8778 |
-1.2790 |
| H11 |
0.8778 |
-1.2790 |
-1.1839 |
|
-1.1839 |
0.8778 |
-1.2790 |
| H12 |
0.0000 |
3.4511 |
-0.3036 |
|
-0.3036 |
0.0000 |
3.4511 |
| H13 |
0.0000 |
-3.4511 |
-0.3036 |
|
-0.3036 |
0.0000 |
-3.4511 |
| H14 |
-0.8844 |
2.5977 |
0.9704 |
|
0.9704 |
-0.8844 |
2.5977 |
| H15 |
0.8844 |
2.5977 |
0.9704 |
|
0.9704 |
0.8844 |
2.5977 |
| H16 |
0.8844 |
-2.5977 |
0.9704 |
|
0.9704 |
0.8844 |
-2.5977 |
| H17 |
-0.8844 |
-2.5977 |
0.9704 |
|
0.9704 |
-0.8844 |
-2.5977 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5292 |
1.5292 |
2.5519 |
2.5519 |
1.1005 |
1.1005 |
2.1571 |
2.1571 |
2.1571 |
2.1571 |
3.5061 |
3.5061 |
2.8213 |
2.8213 |
2.8213 |
2.8213 |
| C2 |
1.5292 |
| 2.5596 |
1.5272 |
3.9238 |
2.1587 |
2.1587 |
1.0994 |
1.0994 |
2.7850 |
2.7850 |
2.1822 |
4.7359 |
2.1785 |
2.1785 |
4.2478 |
4.2478 |
| C3 |
1.5292 |
2.5596 |
| 3.9238 |
1.5272 |
2.1587 |
2.1587 |
2.7850 |
2.7850 |
1.0994 |
1.0994 |
4.7359 |
2.1822 |
4.2478 |
4.2478 |
2.1785 |
2.1785 |
| C4 |
2.5519 |
1.5272 |
3.9238 |
| 5.1038 |
2.7772 |
2.7772 |
2.1592 |
2.1592 |
4.2092 |
4.2092 |
1.0960 |
6.0356 |
1.0970 |
1.0970 |
5.2649 |
5.2649 |
| C5 |
2.5519 |
3.9238 |
1.5272 |
5.1038 |
| 2.7772 |
2.7772 |
4.2092 |
4.2092 |
2.1592 |
2.1592 |
6.0356 |
1.0960 |
5.2649 |
5.2649 |
1.0970 |
1.0970 |
| H6 |
1.1005 |
2.1587 |
2.1587 |
2.7772 |
2.7772 |
| 1.7564 |
2.5122 |
3.0651 |
3.0651 |
2.5122 |
3.7848 |
3.7848 |
3.1392 |
2.5977 |
2.5977 |
3.1392 |
| H7 |
1.1005 |
2.1587 |
2.1587 |
2.7772 |
2.7772 |
1.7564 |
| 3.0651 |
2.5122 |
2.5122 |
3.0651 |
3.7848 |
3.7848 |
2.5977 |
3.1392 |
3.1392 |
2.5977 |
| H8 |
2.1571 |
1.0994 |
2.7850 |
2.1592 |
4.2092 |
2.5122 |
3.0651 |
| 1.7555 |
3.1024 |
2.5580 |
2.5027 |
4.8907 |
3.0798 |
2.5259 |
4.4350 |
4.7723 |
| H9 |
2.1571 |
1.0994 |
2.7850 |
2.1592 |
4.2092 |
3.0651 |
2.5122 |
1.7555 |
| 2.5580 |
3.1024 |
2.5027 |
4.8907 |
2.5259 |
3.0798 |
4.7723 |
4.4350 |
| H10 |
2.1571 |
2.7850 |
1.0994 |
4.2092 |
2.1592 |
3.0651 |
2.5122 |
3.1024 |
2.5580 |
| 1.7555 |
4.8907 |
2.5027 |
4.4350 |
4.7723 |
3.0798 |
2.5259 |
| H11 |
2.1571 |
2.7850 |
1.0994 |
4.2092 |
2.1592 |
2.5122 |
3.0651 |
2.5580 |
3.1024 |
1.7555 |
| 4.8907 |
2.5027 |
4.7723 |
4.4350 |
2.5259 |
3.0798 |
| H12 |
3.5061 |
2.1822 |
4.7359 |
1.0960 |
6.0356 |
3.7848 |
3.7848 |
2.5027 |
2.5027 |
4.8907 |
4.8907 |
| 6.9021 |
1.7702 |
1.7702 |
6.2444 |
6.2444 |
| H13 |
3.5061 |
4.7359 |
2.1822 |
6.0356 |
1.0960 |
3.7848 |
3.7848 |
4.8907 |
4.8907 |
2.5027 |
2.5027 |
6.9021 |
| 6.2444 |
6.2444 |
1.7702 |
1.7702 |
| H14 |
2.8213 |
2.1785 |
4.2478 |
1.0970 |
5.2649 |
3.1392 |
2.5977 |
3.0798 |
2.5259 |
4.4350 |
4.7723 |
1.7702 |
6.2444 |
| 1.7688 |
5.4882 |
5.1953 |
| H15 |
2.8213 |
2.1785 |
4.2478 |
1.0970 |
5.2649 |
2.5977 |
3.1392 |
2.5259 |
3.0798 |
4.7723 |
4.4350 |
1.7702 |
6.2444 |
1.7688 |
| 5.1953 |
5.4882 |
| H16 |
2.8213 |
4.2478 |
2.1785 |
5.2649 |
1.0970 |
2.5977 |
3.1392 |
4.4350 |
4.7723 |
3.0798 |
2.5259 |
6.2444 |
1.7702 |
5.4882 |
5.1953 |
| 1.7688 |
| H17 |
2.8213 |
4.2478 |
2.1785 |
5.2649 |
1.0970 |
3.1392 |
2.5977 |
4.7723 |
4.4350 |
2.5259 |
3.0798 |
6.2444 |
1.7702 |
5.1953 |
5.4882 |
1.7688 |
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Maximum atom distance is 6.9021Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.222 |
|
C1 |
C3 |
C5 |
113.222 |
|
C2 |
C1 |
C3 |
113.633 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.204 |
|
C1 |
C2 |
H9 |
109.204 |
|
C1 |
C3 |
H10 |
109.204 |
|
C1 |
C3 |
H11 |
109.204 |
|
C2 |
C1 |
H6 |
109.261 |
|
C2 |
C1 |
H7 |
109.261 |
|
C2 |
C4 |
H12 |
111.530 |
|
C2 |
C4 |
H14 |
111.177 |
|
C2 |
C4 |
H15 |
111.177 |
|
C3 |
C1 |
H6 |
109.261 |
|
C3 |
C1 |
H7 |
109.261 |
|
C3 |
C5 |
H13 |
111.530 |
|
C3 |
C5 |
H16 |
111.177 |
|
C3 |
C5 |
H17 |
111.177 |
|
C4 |
C2 |
H8 |
109.500 |
|
C4 |
C2 |
H9 |
109.500 |
|
C5 |
C3 |
H10 |
109.500 |
|
C5 |
C3 |
H11 |
109.500 |
|
H6 |
C1 |
H7 |
105.875 |
|
H8 |
C2 |
H9 |
105.952 |
|
H10 |
C3 |
H11 |
105.952 |
|
H12 |
C4 |
H14 |
107.651 |
|
H12 |
C4 |
H15 |
107.651 |
|
H13 |
C5 |
H16 |
107.651 |
|
H13 |
C5 |
H17 |
107.651 |
|
H14 |
C4 |
H15 |
107.461 |
|
H16 |
C5 |
H17 |
107.461 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.