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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 C6H14 (Pentane, 3-methyl-)
1A' CS
1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0988 |
-0.1805 |
0.0000 |
|
0.1366 |
0.1179 |
-0.0988 |
| C2 |
1.2684 |
-0.8613 |
0.0000 |
|
0.6521 |
0.5626 |
1.2684 |
| H3 |
-0.8710 |
-0.9696 |
0.0000 |
|
0.7341 |
0.6334 |
-0.8710 |
| C4 |
-0.3125 |
0.6717 |
1.2559 |
|
0.3119 |
-1.3897 |
-0.3125 |
| C5 |
-0.3125 |
0.6717 |
-1.2559 |
|
-1.3291 |
0.5121 |
-0.3125 |
| C6 |
-0.3125 |
-0.1024 |
2.5695 |
|
1.7561 |
-1.8786 |
-0.3125 |
| C7 |
-0.3125 |
-0.1024 |
-2.5695 |
|
-1.6010 |
2.0124 |
-0.3125 |
| H8 |
2.0722 |
-0.1107 |
0.0000 |
|
0.0838 |
0.0723 |
2.0722 |
| H9 |
1.4038 |
-1.4986 |
0.8815 |
|
1.7105 |
0.3116 |
1.4038 |
| H10 |
1.4038 |
-1.4986 |
-0.8815 |
|
0.5588 |
1.6464 |
1.4038 |
| H11 |
0.4620 |
1.4545 |
1.2900 |
|
-0.2585 |
-1.9268 |
0.4620 |
| H12 |
0.4620 |
1.4545 |
-1.2900 |
|
-1.9439 |
0.0265 |
0.4620 |
| H13 |
-1.2728 |
1.1990 |
1.1563 |
|
-0.1525 |
-1.6587 |
-1.2728 |
| H14 |
-1.2728 |
1.1990 |
-1.1563 |
|
-1.6632 |
0.0922 |
-1.2728 |
| H15 |
-0.5556 |
0.5580 |
3.4115 |
|
1.8061 |
-2.9474 |
-0.5556 |
| H16 |
-0.5556 |
0.5580 |
-3.4115 |
|
-2.6510 |
2.2184 |
-0.5556 |
| H17 |
-1.0600 |
-0.9077 |
2.5528 |
|
2.3549 |
-1.3399 |
-1.0600 |
| H18 |
0.6632 |
-0.5557 |
2.7833 |
|
2.2389 |
-1.7443 |
0.6632 |
| H19 |
-1.0600 |
-0.9077 |
-2.5528 |
|
-0.9804 |
2.5258 |
-1.0600 |
| H20 |
0.6632 |
-0.5557 |
-2.7833 |
|
-1.3975 |
2.4703 |
0.6632 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5273 |
1.1041 |
1.5328 |
1.5328 |
2.5796 |
2.5796 |
2.1721 |
2.1846 |
2.1846 |
2.1567 |
2.1567 |
2.1490 |
2.1490 |
3.5202 |
3.5202 |
2.8230 |
2.9100 |
2.8230 |
2.9100 |
| C2 |
1.5273 |
| 2.1421 |
2.5351 |
2.5351 |
3.1108 |
3.1108 |
1.0998 |
1.0962 |
1.0962 |
2.7707 |
2.7707 |
3.4698 |
3.4698 |
4.1206 |
4.1206 |
3.4554 |
2.8646 |
3.4554 |
2.8646 |
| H3 |
1.1041 |
2.1421 |
| 2.1409 |
2.1409 |
2.7688 |
2.7688 |
3.0660 |
2.4964 |
2.4964 |
3.0524 |
3.0524 |
2.4903 |
2.4903 |
3.7511 |
3.7511 |
2.5606 |
3.2049 |
2.5606 |
3.2049 |
| C4 |
1.5328 |
2.5351 |
2.1409 |
| 2.5119 |
1.5247 |
3.9030 |
2.8065 |
2.7922 |
3.4964 |
1.1017 |
2.7739 |
1.1001 |
2.6493 |
2.1722 |
4.6751 |
2.1760 |
2.1889 |
4.1904 |
4.3329 |
| C5 |
1.5328 |
2.5351 |
2.1409 |
2.5119 |
| 3.9030 |
1.5247 |
2.8065 |
3.4964 |
2.7922 |
2.7739 |
1.1017 |
2.6493 |
1.1001 |
4.6751 |
2.1722 |
4.1904 |
4.3329 |
2.1760 |
2.1889 |
| C6 |
2.5796 |
3.1108 |
2.7688 |
1.5247 |
3.9030 |
| 5.1390 |
3.5056 |
2.7829 |
4.0994 |
2.1589 |
4.2331 |
2.1479 |
4.0617 |
1.0973 |
6.0222 |
1.0988 |
1.0969 |
5.2388 |
5.4598 |
| C7 |
2.5796 |
3.1108 |
2.7688 |
3.9030 |
1.5247 |
5.1390 |
| 3.5056 |
4.0994 |
2.7829 |
4.2331 |
2.1589 |
4.0617 |
2.1479 |
6.0222 |
1.0973 |
5.2388 |
5.4598 |
1.0988 |
1.0969 |
| H8 |
2.1721 |
1.0998 |
3.0660 |
2.8065 |
2.8065 |
3.5056 |
3.5056 |
| 1.7749 |
1.7749 |
2.5897 |
2.5897 |
3.7738 |
3.7738 |
4.3578 |
4.3578 |
4.1186 |
3.1512 |
4.1186 |
3.1512 |
| H9 |
2.1846 |
1.0962 |
2.4964 |
2.7922 |
3.4964 |
2.7829 |
4.0994 |
1.7749 |
| 1.7631 |
3.1265 |
3.7846 |
3.8102 |
4.3121 |
3.8039 |
5.1477 |
3.0352 |
2.2482 |
4.2678 |
3.8560 |
| H10 |
2.1846 |
1.0962 |
2.4964 |
3.4964 |
2.7922 |
4.0994 |
2.7829 |
1.7749 |
1.7631 |
| 3.7846 |
3.1265 |
4.3121 |
3.8102 |
5.1477 |
3.8039 |
4.2678 |
3.8560 |
3.0352 |
2.2482 |
| H11 |
2.1567 |
2.7707 |
3.0524 |
1.1017 |
2.7739 |
2.1589 |
4.2331 |
2.5897 |
3.1265 |
3.7846 |
| 2.5800 |
1.7586 |
3.0098 |
2.5179 |
4.8931 |
3.0807 |
2.5122 |
4.7606 |
4.5467 |
| H12 |
2.1567 |
2.7707 |
3.0524 |
2.7739 |
1.1017 |
4.2331 |
2.1589 |
2.5897 |
3.7846 |
3.1265 |
2.5800 |
| 3.0098 |
1.7586 |
4.8931 |
2.5179 |
4.7606 |
4.5467 |
3.0807 |
2.5122 |
| H13 |
2.1490 |
3.4698 |
2.4903 |
1.1001 |
2.6493 |
2.1479 |
4.0617 |
3.7738 |
3.8102 |
4.3121 |
1.7586 |
3.0098 |
| 2.3125 |
2.4518 |
4.6679 |
2.5365 |
3.0781 |
4.2709 |
4.7273 |
| H14 |
2.1490 |
3.4698 |
2.4903 |
2.6493 |
1.1001 |
4.0617 |
2.1479 |
3.7738 |
4.3121 |
3.8102 |
3.0098 |
1.7586 |
2.3125 |
| 4.6679 |
2.4518 |
4.2709 |
4.7273 |
2.5365 |
3.0781 |
| H15 |
3.5202 |
4.1206 |
3.7511 |
2.1722 |
4.6751 |
1.0973 |
6.0222 |
4.3578 |
3.8039 |
5.1477 |
2.5179 |
4.8931 |
2.4518 |
4.6679 |
| 6.8229 |
1.7719 |
1.7664 |
6.1624 |
6.4109 |
| H16 |
3.5202 |
4.1206 |
3.7511 |
4.6751 |
2.1722 |
6.0222 |
1.0973 |
4.3578 |
5.1477 |
3.8039 |
4.8931 |
2.5179 |
4.6679 |
2.4518 |
6.8229 |
| 6.1624 |
6.4109 |
1.7719 |
1.7664 |
| H17 |
2.8230 |
3.4554 |
2.5606 |
2.1760 |
4.1904 |
1.0988 |
5.2388 |
4.1186 |
3.0352 |
4.2678 |
3.0807 |
4.7606 |
2.5365 |
4.2709 |
1.7719 |
6.1624 |
| 1.7738 |
5.1056 |
5.6184 |
| H18 |
2.9100 |
2.8646 |
3.2049 |
2.1889 |
4.3329 |
1.0969 |
5.4598 |
3.1512 |
2.2482 |
3.8560 |
2.5122 |
4.5467 |
3.0781 |
4.7273 |
1.7664 |
6.4109 |
1.7738 |
| 5.6184 |
5.5665 |
| H19 |
2.8230 |
3.4554 |
2.5606 |
4.1904 |
2.1760 |
5.2388 |
1.0988 |
4.1186 |
4.2678 |
3.0352 |
4.7606 |
3.0807 |
4.2709 |
2.5365 |
6.1624 |
1.7719 |
5.1056 |
5.6184 |
| 1.7738 |
| H20 |
2.9100 |
2.8646 |
3.2049 |
4.3329 |
2.1889 |
5.4598 |
1.0969 |
3.1512 |
3.8560 |
2.2482 |
4.5467 |
2.5122 |
4.7273 |
3.0781 |
6.4109 |
1.7664 |
5.6184 |
5.5665 |
1.7738 |
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Maximum atom distance is 6.8229Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
115.064 |
|
C1 |
C5 |
C7 |
115.064 |
|
C2 |
C1 |
C4 |
111.879 |
|
C2 |
C1 |
C5 |
111.879 |
|
C4 |
C1 |
C5 |
110.050 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.493 |
|
C1 |
C2 |
H9 |
111.703 |
|
C1 |
C2 |
H10 |
111.703 |
|
C1 |
C4 |
H11 |
108.804 |
|
C1 |
C4 |
H13 |
108.298 |
|
C1 |
C5 |
H12 |
108.804 |
|
C1 |
C5 |
H14 |
108.298 |
|
C2 |
C1 |
H3 |
107.908 |
|
H3 |
C1 |
C4 |
107.449 |
|
H3 |
C1 |
C5 |
107.449 |
|
C4 |
C6 |
H15 |
110.822 |
|
C4 |
C6 |
H17 |
111.038 |
|
C4 |
C6 |
H18 |
112.190 |
|
C5 |
C7 |
H16 |
110.822 |
|
C5 |
C7 |
H19 |
111.038 |
|
C5 |
C7 |
H20 |
112.190 |
|
C6 |
C4 |
H11 |
109.520 |
|
C6 |
C4 |
H13 |
108.750 |
|
C7 |
C5 |
H12 |
109.520 |
|
C7 |
C5 |
H14 |
108.750 |
|
H8 |
C2 |
H9 |
107.847 |
|
H8 |
C2 |
H10 |
107.847 |
|
H9 |
C2 |
H10 |
107.057 |
|
H11 |
C4 |
H13 |
106.017 |
|
H12 |
C5 |
H14 |
106.017 |
|
H15 |
C6 |
H17 |
107.577 |
|
H15 |
C6 |
H18 |
107.232 |
|
H16 |
C7 |
H19 |
107.577 |
|
H16 |
C7 |
H20 |
107.232 |
|
H17 |
C6 |
H18 |
107.773 |
|
H19 |
C7 |
H20 |
107.773 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.