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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
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0838 |
-0.1829 |
0.0000 |
|
0.1410 |
0.1165 |
-0.0838 |
| C2 |
1.3141 |
-0.8196 |
0.0000 |
|
0.6317 |
0.5222 |
1.3141 |
| H3 |
-0.8330 |
-1.0010 |
0.0000 |
|
0.7715 |
0.6378 |
-0.8330 |
| C4 |
-0.3279 |
0.6656 |
1.2649 |
|
0.2929 |
-1.3990 |
-0.3279 |
| C5 |
-0.3279 |
0.6656 |
-1.2649 |
|
-1.3189 |
0.5508 |
-0.3279 |
| C6 |
-0.3279 |
-0.1166 |
2.5830 |
|
1.7357 |
-1.9165 |
-0.3279 |
| C7 |
-0.3279 |
-0.1166 |
-2.5830 |
|
-1.5559 |
2.0651 |
-0.3279 |
| H8 |
2.0944 |
-0.0386 |
0.0000 |
|
0.0297 |
0.0246 |
2.0944 |
| H9 |
1.4746 |
-1.4533 |
0.8851 |
|
1.6841 |
0.2438 |
1.4746 |
| H10 |
1.4746 |
-1.4533 |
-0.8851 |
|
0.5562 |
1.6082 |
1.4746 |
| H11 |
0.4351 |
1.4656 |
1.3085 |
|
-0.2959 |
-1.9424 |
0.4351 |
| H12 |
0.4351 |
1.4656 |
-1.3085 |
|
-1.9634 |
0.0747 |
0.4351 |
| H13 |
-1.2995 |
1.1798 |
1.1554 |
|
-0.1732 |
-1.6422 |
-1.2995 |
| H14 |
-1.2995 |
1.1798 |
-1.1554 |
|
-1.6455 |
0.1388 |
-1.2995 |
| H15 |
-0.5727 |
0.5403 |
3.4319 |
|
1.7702 |
-2.9894 |
-0.5727 |
| H16 |
-0.5727 |
0.5403 |
-3.4319 |
|
-2.6031 |
2.3009 |
-0.5727 |
| H17 |
-1.0758 |
-0.9265 |
2.5638 |
|
2.3476 |
-1.3857 |
-1.0758 |
| H18 |
0.6513 |
-0.5724 |
2.7959 |
|
2.2226 |
-1.7902 |
0.6513 |
| H19 |
-1.0758 |
-0.9265 |
-2.5638 |
|
-0.9194 |
2.5664 |
-1.0758 |
| H20 |
0.6513 |
-0.5724 |
-2.7959 |
|
-1.3402 |
2.5196 |
0.6513 |
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 |
|
1.5361 |
1.1093 |
1.5425 |
1.5425 |
2.5954 |
2.5954 |
2.1830 |
2.1968 |
2.1968 |
2.1678 |
2.1678 |
2.1610 |
2.1610 |
3.5412 |
3.5412 |
2.8478 |
2.9170 |
2.8478 |
2.9170 |
| C2 |
1.5361 |
| 2.1547 |
2.5499 |
2.5499 |
3.1404 |
3.1404 |
1.1041 |
1.1003 |
1.1003 |
2.7762 |
2.7762 |
3.4876 |
3.4876 |
4.1458 |
4.1458 |
3.5065 |
2.8840 |
3.5065 |
2.8840 |
| H3 |
1.1093 |
2.1547 |
| 2.1524 |
2.1524 |
2.7766 |
2.7766 |
3.0816 |
2.5126 |
2.5126 |
3.0667 |
3.0667 |
2.5117 |
2.5117 |
3.7712 |
3.7712 |
2.5763 |
3.1943 |
2.5763 |
3.1943 |
| C4 |
1.5425 |
2.5499 |
2.1524 |
| 2.5297 |
1.5328 |
3.9266 |
2.8219 |
2.8077 |
3.5159 |
1.1064 |
2.8008 |
1.1047 |
2.6582 |
2.1845 |
4.7049 |
2.1867 |
2.1990 |
4.2134 |
4.3567 |
| C5 |
1.5425 |
2.5499 |
2.1524 |
2.5297 |
| 3.9266 |
1.5328 |
2.8219 |
3.5159 |
2.8077 |
2.8008 |
1.1064 |
2.6582 |
1.1047 |
4.7049 |
2.1845 |
4.2134 |
4.3567 |
2.1867 |
2.1990 |
| C6 |
2.5954 |
3.1404 |
2.7766 |
1.5328 |
3.9266 |
| 5.1660 |
3.5420 |
2.8140 |
4.1308 |
2.1703 |
4.2696 |
2.1594 |
4.0744 |
1.1010 |
6.0557 |
1.1026 |
1.1008 |
5.2636 |
5.4863 |
| C7 |
2.5954 |
3.1404 |
2.7766 |
3.9266 |
1.5328 |
5.1660 |
| 3.5420 |
4.1308 |
2.8140 |
4.2696 |
2.1703 |
4.0744 |
2.1594 |
6.0557 |
1.1010 |
5.2636 |
5.4863 |
1.1026 |
1.1008 |
| H8 |
2.1830 |
1.1041 |
3.0816 |
2.8219 |
2.8219 |
3.5420 |
3.5420 |
| 1.7802 |
1.7802 |
2.5939 |
2.5939 |
3.7865 |
3.7865 |
4.3849 |
4.3849 |
4.1727 |
3.1913 |
4.1727 |
3.1913 |
| H9 |
2.1968 |
1.1003 |
2.5126 |
2.8077 |
3.5159 |
2.8140 |
4.1308 |
1.7802 |
| 1.7702 |
3.1274 |
3.7964 |
3.8343 |
4.3350 |
3.8279 |
5.1772 |
3.0984 |
2.2594 |
4.3217 |
3.8734 |
| H10 |
2.1968 |
1.1003 |
2.5126 |
3.5159 |
2.8077 |
4.1308 |
2.8140 |
1.7802 |
1.7702 |
| 3.7964 |
3.1274 |
4.3350 |
3.8343 |
5.1772 |
3.8279 |
4.3217 |
3.8734 |
3.0984 |
2.2594 |
| H11 |
2.1678 |
2.7762 |
3.0667 |
1.1064 |
2.8008 |
2.1703 |
4.2696 |
2.5939 |
3.1274 |
3.7964 |
| 2.6170 |
1.7646 |
3.0268 |
2.5260 |
4.9340 |
3.0953 |
2.5323 |
4.7958 |
4.5877 |
| H12 |
2.1678 |
2.7762 |
3.0667 |
2.8008 |
1.1064 |
4.2696 |
2.1703 |
2.5939 |
3.7964 |
3.1274 |
2.6170 |
| 3.0268 |
1.7646 |
4.9340 |
2.5260 |
4.7958 |
4.5877 |
3.0953 |
2.5323 |
| H13 |
2.1610 |
3.4876 |
2.5117 |
1.1047 |
2.6582 |
2.1594 |
4.0744 |
3.7865 |
3.8343 |
4.3350 |
1.7646 |
3.0268 |
| 2.3108 |
2.4738 |
4.6884 |
2.5437 |
3.0930 |
4.2801 |
4.7422 |
| H14 |
2.1610 |
3.4876 |
2.5117 |
2.6582 |
1.1047 |
4.0744 |
2.1594 |
3.7865 |
4.3350 |
3.8343 |
3.0268 |
1.7646 |
2.3108 |
| 4.6884 |
2.4738 |
4.2801 |
4.7422 |
2.5437 |
3.0930 |
| H15 |
3.5412 |
4.1458 |
3.7712 |
2.1845 |
4.7049 |
1.1010 |
6.0557 |
4.3849 |
3.8279 |
5.1772 |
2.5260 |
4.9340 |
2.4738 |
4.6884 |
| 6.8639 |
1.7772 |
1.7723 |
6.1930 |
6.4438 |
| H16 |
3.5412 |
4.1458 |
3.7712 |
4.7049 |
2.1845 |
6.0557 |
1.1010 |
4.3849 |
5.1772 |
3.8279 |
4.9340 |
2.5260 |
4.6884 |
2.4738 |
6.8639 |
| 6.1930 |
6.4438 |
1.7772 |
1.7723 |
| H17 |
2.8478 |
3.5065 |
2.5763 |
2.1867 |
4.2134 |
1.1026 |
5.2636 |
4.1727 |
3.0984 |
4.3217 |
3.0953 |
4.7958 |
2.5437 |
4.2801 |
1.7772 |
6.1930 |
| 1.7782 |
5.1276 |
5.6422 |
| H18 |
2.9170 |
2.8840 |
3.1943 |
2.1990 |
4.3567 |
1.1008 |
5.4863 |
3.1913 |
2.2594 |
3.8734 |
2.5323 |
4.5877 |
3.0930 |
4.7422 |
1.7723 |
6.4438 |
1.7782 |
| 5.6422 |
5.5918 |
| H19 |
2.8478 |
3.5065 |
2.5763 |
4.2134 |
2.1867 |
5.2636 |
1.1026 |
4.1727 |
4.3217 |
3.0984 |
4.7958 |
3.0953 |
4.2801 |
2.5437 |
6.1930 |
1.7772 |
5.1276 |
5.6422 |
| 1.7782 |
| H20 |
2.9170 |
2.8840 |
3.1943 |
4.3567 |
2.1990 |
5.4863 |
1.1008 |
3.1913 |
3.8734 |
2.2594 |
4.5877 |
2.5323 |
4.7422 |
3.0930 |
6.4438 |
1.7723 |
5.6422 |
5.5918 |
1.7782 |
|
Maximum atom distance is 6.8639Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
115.116 |
|
C1 |
C5 |
C7 |
115.116 |
|
C2 |
C1 |
C4 |
111.839 |
|
C2 |
C1 |
C5 |
111.839 |
|
C4 |
C1 |
C5 |
110.169 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.484 |
|
C1 |
C2 |
H9 |
111.809 |
|
C1 |
C2 |
H10 |
111.809 |
|
C1 |
C4 |
H11 |
108.724 |
|
C1 |
C4 |
H13 |
108.295 |
|
C1 |
C5 |
H12 |
108.724 |
|
C1 |
C5 |
H14 |
108.295 |
|
C2 |
C1 |
H3 |
107.991 |
|
H3 |
C1 |
C4 |
107.387 |
|
H3 |
C1 |
C5 |
107.387 |
|
C4 |
C6 |
H15 |
111.012 |
|
C4 |
C6 |
H17 |
111.093 |
|
C4 |
C6 |
H18 |
112.186 |
|
C5 |
C7 |
H16 |
111.012 |
|
C5 |
C7 |
H19 |
111.093 |
|
C5 |
C7 |
H20 |
112.186 |
|
C6 |
C4 |
H11 |
109.579 |
|
C6 |
C4 |
H13 |
108.830 |
|
C7 |
C5 |
H12 |
109.579 |
|
C7 |
C5 |
H14 |
108.830 |
|
H8 |
C2 |
H9 |
107.716 |
|
H8 |
C2 |
H10 |
107.716 |
|
H9 |
C2 |
H10 |
107.101 |
|
H11 |
C4 |
H13 |
105.894 |
|
H12 |
C5 |
H14 |
105.894 |
|
H15 |
C6 |
H17 |
107.510 |
|
H15 |
C6 |
H18 |
107.205 |
|
H16 |
C7 |
H19 |
107.510 |
|
H16 |
C7 |
H20 |
107.205 |
|
H17 |
C6 |
H18 |
107.612 |
|
H19 |
C7 |
H20 |
107.612 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.