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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
B1B95/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3140 |
|
0.3140 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2751 |
-0.5212 |
|
-0.5212 |
0.0000 |
1.2751 |
| C3 |
0.0000 |
-1.2751 |
-0.5212 |
|
-0.5212 |
0.0000 |
-1.2751 |
| C4 |
0.0000 |
2.5425 |
0.3225 |
|
0.3225 |
0.0000 |
2.5425 |
| C5 |
0.0000 |
-2.5425 |
0.3225 |
|
0.3225 |
0.0000 |
-2.5425 |
| H6 |
0.8758 |
0.0000 |
0.9759 |
|
0.9759 |
0.8758 |
0.0000 |
| H7 |
-0.8758 |
0.0000 |
0.9759 |
|
0.9759 |
-0.8758 |
0.0000 |
| H8 |
0.8753 |
1.2726 |
-1.1817 |
|
-1.1817 |
0.8753 |
1.2726 |
| H9 |
-0.8753 |
1.2726 |
-1.1817 |
|
-1.1817 |
-0.8753 |
1.2726 |
| H10 |
-0.8753 |
-1.2726 |
-1.1817 |
|
-1.1817 |
-0.8753 |
-1.2726 |
| H11 |
0.8753 |
-1.2726 |
-1.1817 |
|
-1.1817 |
0.8753 |
-1.2726 |
| H12 |
0.0000 |
3.4409 |
-0.2994 |
|
-0.2994 |
0.0000 |
3.4409 |
| H13 |
0.0000 |
-3.4409 |
-0.2994 |
|
-0.2994 |
0.0000 |
-3.4409 |
| H14 |
-0.8817 |
2.5859 |
0.9685 |
|
0.9685 |
-0.8817 |
2.5859 |
| H15 |
0.8817 |
2.5859 |
0.9685 |
|
0.9685 |
0.8817 |
2.5859 |
| H16 |
0.8817 |
-2.5859 |
0.9685 |
|
0.9685 |
0.8817 |
-2.5859 |
| H17 |
-0.8817 |
-2.5859 |
0.9685 |
|
0.9685 |
-0.8817 |
-2.5859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5243 |
1.5243 |
2.5425 |
2.5425 |
1.0978 |
1.0978 |
2.1500 |
2.1500 |
2.1500 |
2.1500 |
3.4952 |
3.4952 |
2.8094 |
2.8094 |
2.8094 |
2.8094 |
| C2 |
1.5243 |
| 2.5503 |
1.5225 |
3.9098 |
2.1527 |
2.1527 |
1.0965 |
1.0965 |
2.7737 |
2.7737 |
2.1771 |
4.7213 |
2.1713 |
2.1713 |
4.2313 |
4.2313 |
| C3 |
1.5243 |
2.5503 |
| 3.9098 |
1.5225 |
2.1527 |
2.1527 |
2.7737 |
2.7737 |
1.0965 |
1.0965 |
4.7213 |
2.1771 |
4.2313 |
4.2313 |
2.1713 |
2.1713 |
| C4 |
2.5425 |
1.5225 |
3.9098 |
| 5.0850 |
2.7673 |
2.7673 |
2.1543 |
2.1543 |
4.1933 |
4.1933 |
1.0927 |
6.0157 |
1.0939 |
1.0939 |
5.2436 |
5.2436 |
| C5 |
2.5425 |
3.9098 |
1.5225 |
5.0850 |
| 2.7673 |
2.7673 |
4.1933 |
4.1933 |
2.1543 |
2.1543 |
6.0157 |
1.0927 |
5.2436 |
5.2436 |
1.0939 |
1.0939 |
| H6 |
1.0978 |
2.1527 |
2.1527 |
2.7673 |
2.7673 |
| 1.7515 |
2.5049 |
3.0563 |
3.0563 |
2.5049 |
3.7727 |
3.7727 |
3.1266 |
2.5859 |
2.5859 |
3.1266 |
| H7 |
1.0978 |
2.1527 |
2.1527 |
2.7673 |
2.7673 |
1.7515 |
| 3.0563 |
2.5049 |
2.5049 |
3.0563 |
3.7727 |
3.7727 |
2.5859 |
3.1266 |
3.1266 |
2.5859 |
| H8 |
2.1500 |
1.0965 |
2.7737 |
2.1543 |
4.1933 |
2.5049 |
3.0563 |
| 1.7505 |
3.0892 |
2.5453 |
2.4992 |
4.8747 |
3.0716 |
2.5195 |
4.4172 |
4.7538 |
| H9 |
2.1500 |
1.0965 |
2.7737 |
2.1543 |
4.1933 |
3.0563 |
2.5049 |
1.7505 |
| 2.5453 |
3.0892 |
2.4992 |
4.8747 |
2.5195 |
3.0716 |
4.7538 |
4.4172 |
| H10 |
2.1500 |
2.7737 |
1.0965 |
4.1933 |
2.1543 |
3.0563 |
2.5049 |
3.0892 |
2.5453 |
| 1.7505 |
4.8747 |
2.4992 |
4.4172 |
4.7538 |
3.0716 |
2.5195 |
| H11 |
2.1500 |
2.7737 |
1.0965 |
4.1933 |
2.1543 |
2.5049 |
3.0563 |
2.5453 |
3.0892 |
1.7505 |
| 4.8747 |
2.4992 |
4.7538 |
4.4172 |
2.5195 |
3.0716 |
| H12 |
3.4952 |
2.1771 |
4.7213 |
1.0927 |
6.0157 |
3.7727 |
3.7727 |
2.4992 |
2.4992 |
4.8747 |
4.8747 |
| 6.8819 |
1.7652 |
1.7652 |
6.2216 |
6.2216 |
| H13 |
3.4952 |
4.7213 |
2.1771 |
6.0157 |
1.0927 |
3.7727 |
3.7727 |
4.8747 |
4.8747 |
2.4992 |
2.4992 |
6.8819 |
| 6.2216 |
6.2216 |
1.7652 |
1.7652 |
| H14 |
2.8094 |
2.1713 |
4.2313 |
1.0939 |
5.2436 |
3.1266 |
2.5859 |
3.0716 |
2.5195 |
4.4172 |
4.7538 |
1.7652 |
6.2216 |
| 1.7634 |
5.4642 |
5.1718 |
| H15 |
2.8094 |
2.1713 |
4.2313 |
1.0939 |
5.2436 |
2.5859 |
3.1266 |
2.5195 |
3.0716 |
4.7538 |
4.4172 |
1.7652 |
6.2216 |
1.7634 |
| 5.1718 |
5.4642 |
| H16 |
2.8094 |
4.2313 |
2.1713 |
5.2436 |
1.0939 |
2.5859 |
3.1266 |
4.4172 |
4.7538 |
3.0716 |
2.5195 |
6.2216 |
1.7652 |
5.4642 |
5.1718 |
| 1.7634 |
| H17 |
2.8094 |
4.2313 |
2.1713 |
5.2436 |
1.0939 |
3.1266 |
2.5859 |
4.7538 |
4.4172 |
2.5195 |
3.0716 |
6.2216 |
1.7652 |
5.1718 |
5.4642 |
1.7634 |
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Maximum atom distance is 6.8819Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.127 |
|
C1 |
C3 |
C5 |
113.127 |
|
C2 |
C1 |
C3 |
113.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.154 |
|
C1 |
C2 |
H9 |
109.154 |
|
C1 |
C3 |
H10 |
109.154 |
|
C1 |
C3 |
H11 |
109.154 |
|
C2 |
C1 |
H6 |
109.290 |
|
C2 |
C1 |
H7 |
109.290 |
|
C2 |
C4 |
H12 |
111.658 |
|
C2 |
C4 |
H14 |
111.117 |
|
C2 |
C4 |
H15 |
111.117 |
|
C3 |
C1 |
H6 |
109.290 |
|
C3 |
C1 |
H7 |
109.290 |
|
C3 |
C5 |
H13 |
111.658 |
|
C3 |
C5 |
H16 |
111.117 |
|
C3 |
C5 |
H17 |
111.117 |
|
C4 |
C2 |
H8 |
109.615 |
|
C4 |
C2 |
H9 |
109.615 |
|
C5 |
C3 |
H10 |
109.615 |
|
C5 |
C3 |
H11 |
109.615 |
|
H6 |
C1 |
H7 |
105.836 |
|
H8 |
C2 |
H9 |
105.920 |
|
H10 |
C3 |
H11 |
105.920 |
|
H12 |
C4 |
H14 |
107.666 |
|
H12 |
C4 |
H15 |
107.666 |
|
H13 |
C5 |
H16 |
107.666 |
|
H13 |
C5 |
H17 |
107.666 |
|
H14 |
C4 |
H15 |
107.422 |
|
H16 |
C5 |
H17 |
107.422 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.