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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
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3150 |
|
0.3150 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2988 |
-0.5362 |
|
-0.5362 |
0.0000 |
1.2988 |
| C3 |
0.0000 |
-1.2988 |
-0.5362 |
|
-0.5362 |
0.0000 |
-1.2988 |
| C4 |
0.0000 |
2.5895 |
0.3238 |
|
0.3238 |
0.0000 |
2.5895 |
| C5 |
0.0000 |
-2.5895 |
0.3238 |
|
0.3238 |
0.0000 |
-2.5895 |
| H6 |
0.8825 |
0.0000 |
0.9771 |
|
0.9771 |
0.8825 |
0.0000 |
| H7 |
-0.8825 |
0.0000 |
0.9771 |
|
0.9771 |
-0.8825 |
0.0000 |
| H8 |
0.8818 |
1.2984 |
-1.1974 |
|
-1.1974 |
0.8818 |
1.2984 |
| H9 |
-0.8818 |
1.2984 |
-1.1974 |
|
-1.1974 |
-0.8818 |
1.2984 |
| H10 |
-0.8818 |
-1.2984 |
-1.1974 |
|
-1.1974 |
-0.8818 |
-1.2984 |
| H11 |
0.8818 |
-1.2984 |
-1.1974 |
|
-1.1974 |
0.8818 |
-1.2984 |
| H12 |
0.0000 |
3.4901 |
-0.3058 |
|
-0.3058 |
0.0000 |
3.4901 |
| H13 |
0.0000 |
-3.4901 |
-0.3058 |
|
-0.3058 |
0.0000 |
-3.4901 |
| H14 |
-0.8876 |
2.6322 |
0.9716 |
|
0.9716 |
-0.8876 |
2.6322 |
| H15 |
0.8876 |
2.6322 |
0.9716 |
|
0.9716 |
0.8876 |
2.6322 |
| H16 |
0.8876 |
-2.6322 |
0.9716 |
|
0.9716 |
0.8876 |
-2.6322 |
| H17 |
-0.8876 |
-2.6322 |
0.9716 |
|
0.9716 |
-0.8876 |
-2.6322 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5529 |
1.5529 |
2.5895 |
2.5895 |
1.1033 |
1.1033 |
2.1796 |
2.1796 |
2.1796 |
2.1796 |
3.5449 |
3.5449 |
2.8544 |
2.8544 |
2.8544 |
2.8544 |
| C2 |
1.5529 |
| 2.5977 |
1.5509 |
3.9823 |
2.1808 |
2.1808 |
1.1022 |
1.1022 |
2.8215 |
2.8215 |
2.2033 |
4.7945 |
2.1998 |
2.1998 |
4.3028 |
4.3028 |
| C3 |
1.5529 |
2.5977 |
| 3.9823 |
1.5509 |
2.1808 |
2.1808 |
2.8215 |
2.8215 |
1.1022 |
1.1022 |
4.7945 |
2.2033 |
4.3028 |
4.3028 |
2.1998 |
2.1998 |
| C4 |
2.5895 |
1.5509 |
3.9823 |
| 5.1789 |
2.8126 |
2.8126 |
2.1814 |
2.1814 |
4.2670 |
4.2670 |
1.0989 |
6.1121 |
1.0997 |
1.0997 |
5.3360 |
5.3360 |
| C5 |
2.5895 |
3.9823 |
1.5509 |
5.1789 |
| 2.8126 |
2.8126 |
4.2670 |
4.2670 |
2.1814 |
2.1814 |
6.1121 |
1.0989 |
5.3360 |
5.3360 |
1.0997 |
1.0997 |
| H6 |
1.1033 |
2.1808 |
2.1808 |
2.8126 |
2.8126 |
| 1.7650 |
2.5327 |
3.0866 |
3.0866 |
2.5327 |
3.8217 |
3.8217 |
3.1720 |
2.6322 |
2.6322 |
3.1720 |
| H7 |
1.1033 |
2.1808 |
2.1808 |
2.8126 |
2.8126 |
1.7650 |
| 3.0866 |
2.5327 |
2.5327 |
3.0866 |
3.8217 |
3.8217 |
2.6322 |
3.1720 |
3.1720 |
2.6322 |
| H8 |
2.1796 |
1.1022 |
2.8215 |
2.1814 |
4.2670 |
2.5327 |
3.0866 |
| 1.7637 |
3.1391 |
2.5969 |
2.5250 |
4.9500 |
3.1007 |
2.5463 |
4.4893 |
4.8255 |
| H9 |
2.1796 |
1.1022 |
2.8215 |
2.1814 |
4.2670 |
3.0866 |
2.5327 |
1.7637 |
| 2.5969 |
3.1391 |
2.5250 |
4.9500 |
2.5463 |
3.1007 |
4.8255 |
4.4893 |
| H10 |
2.1796 |
2.8215 |
1.1022 |
4.2670 |
2.1814 |
3.0866 |
2.5327 |
3.1391 |
2.5969 |
| 1.7637 |
4.9500 |
2.5250 |
4.4893 |
4.8255 |
3.1007 |
2.5463 |
| H11 |
2.1796 |
2.8215 |
1.1022 |
4.2670 |
2.1814 |
2.5327 |
3.0866 |
2.5969 |
3.1391 |
1.7637 |
| 4.9500 |
2.5250 |
4.8255 |
4.4893 |
2.5463 |
3.1007 |
| H12 |
3.5449 |
2.2033 |
4.7945 |
1.0989 |
6.1121 |
3.8217 |
3.8217 |
2.5250 |
2.5250 |
4.9500 |
4.9500 |
| 6.9802 |
1.7764 |
1.7764 |
6.3168 |
6.3168 |
| H13 |
3.5449 |
4.7945 |
2.2033 |
6.1121 |
1.0989 |
3.8217 |
3.8217 |
4.9500 |
4.9500 |
2.5250 |
2.5250 |
6.9802 |
| 6.3168 |
6.3168 |
1.7764 |
1.7764 |
| H14 |
2.8544 |
2.1998 |
4.3028 |
1.0997 |
5.3360 |
3.1720 |
2.6322 |
3.1007 |
2.5463 |
4.4893 |
4.8255 |
1.7764 |
6.3168 |
| 1.7753 |
5.5556 |
5.2643 |
| H15 |
2.8544 |
2.1998 |
4.3028 |
1.0997 |
5.3360 |
2.6322 |
3.1720 |
2.5463 |
3.1007 |
4.8255 |
4.4893 |
1.7764 |
6.3168 |
1.7753 |
| 5.2643 |
5.5556 |
| H16 |
2.8544 |
4.3028 |
2.1998 |
5.3360 |
1.0997 |
2.6322 |
3.1720 |
4.4893 |
4.8255 |
3.1007 |
2.5463 |
6.3168 |
1.7764 |
5.5556 |
5.2643 |
| 1.7753 |
| H17 |
2.8544 |
4.3028 |
2.1998 |
5.3360 |
1.0997 |
3.1720 |
2.6322 |
4.8255 |
4.4893 |
2.5463 |
3.1007 |
6.3168 |
1.7764 |
5.2643 |
5.5556 |
1.7753 |
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Maximum atom distance is 6.9802Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.086 |
|
C1 |
C3 |
C5 |
113.086 |
|
C2 |
C1 |
C3 |
113.525 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.178 |
|
C1 |
C2 |
H9 |
109.178 |
|
C1 |
C3 |
H10 |
109.178 |
|
C1 |
C3 |
H11 |
109.178 |
|
C2 |
C1 |
H6 |
109.205 |
|
C2 |
C1 |
H7 |
109.205 |
|
C2 |
C4 |
H12 |
111.367 |
|
C2 |
C4 |
H14 |
111.037 |
|
C2 |
C4 |
H15 |
111.037 |
|
C3 |
C1 |
H6 |
109.205 |
|
C3 |
C1 |
H7 |
109.205 |
|
C3 |
C5 |
H13 |
111.367 |
|
C3 |
C5 |
H16 |
111.037 |
|
C3 |
C5 |
H17 |
111.037 |
|
C4 |
C2 |
H8 |
109.448 |
|
C4 |
C2 |
H9 |
109.448 |
|
C5 |
C3 |
H10 |
109.448 |
|
C5 |
C3 |
H11 |
109.448 |
|
H6 |
C1 |
H7 |
106.237 |
|
H8 |
C2 |
H9 |
106.275 |
|
H10 |
C3 |
H11 |
106.275 |
|
H12 |
C4 |
H14 |
107.800 |
|
H12 |
C4 |
H15 |
107.800 |
|
H13 |
C5 |
H16 |
107.800 |
|
H13 |
C5 |
H17 |
107.800 |
|
H14 |
C4 |
H15 |
107.635 |
|
H16 |
C5 |
H17 |
107.635 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.