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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0893 |
-0.1812 |
0.0000 |
|
0.1381 |
0.1173 |
-0.0893 |
| C2 |
1.2999 |
-0.8302 |
0.0000 |
|
0.6329 |
0.5374 |
1.2999 |
| H3 |
-0.8411 |
-0.9868 |
0.0000 |
|
0.7522 |
0.6387 |
-0.8411 |
| C4 |
-0.3230 |
0.6684 |
1.2617 |
|
0.3071 |
-1.3944 |
-0.3230 |
| C5 |
-0.3230 |
0.6684 |
-1.2617 |
|
-1.3262 |
0.5291 |
-0.3230 |
| C6 |
-0.3230 |
-0.1144 |
2.5771 |
|
1.7552 |
-1.8904 |
-0.3230 |
| C7 |
-0.3230 |
-0.1144 |
-2.5771 |
|
-1.5808 |
2.0385 |
-0.3230 |
| H8 |
2.0810 |
-0.0591 |
0.0000 |
|
0.0450 |
0.0382 |
2.0810 |
| H9 |
1.4515 |
-1.4608 |
0.8806 |
|
1.6835 |
0.2742 |
1.4515 |
| H10 |
1.4515 |
-1.4608 |
-0.8806 |
|
0.5435 |
1.6167 |
1.4515 |
| H11 |
0.4420 |
1.4571 |
1.3028 |
|
-0.2675 |
-1.9362 |
0.4420 |
| H12 |
0.4420 |
1.4571 |
-1.3028 |
|
-1.9539 |
0.0500 |
0.4420 |
| H13 |
-1.2862 |
1.1848 |
1.1569 |
|
-0.1543 |
-1.6487 |
-1.2862 |
| H14 |
-1.2862 |
1.1848 |
-1.1569 |
|
-1.6519 |
0.1150 |
-1.2862 |
| H15 |
-0.5764 |
0.5371 |
3.4201 |
|
1.8043 |
-2.9547 |
-0.5764 |
| H16 |
-0.5764 |
0.5371 |
-3.4201 |
|
-2.6231 |
2.2594 |
-0.5764 |
| H17 |
-1.0601 |
-0.9257 |
2.5501 |
|
2.3562 |
-1.3447 |
-1.0601 |
| H18 |
0.6537 |
-0.5594 |
2.7901 |
|
2.2323 |
-1.7648 |
0.6537 |
| H19 |
-1.0601 |
-0.9257 |
-2.5501 |
|
-0.9449 |
2.5430 |
-1.0601 |
| H20 |
0.6537 |
-0.5594 |
-2.7901 |
|
-1.3795 |
2.4889 |
0.6537 |
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 |
|
1.5333 |
1.1019 |
1.5390 |
1.5390 |
2.5885 |
2.5885 |
2.1737 |
2.1879 |
2.1879 |
2.1595 |
2.1595 |
2.1534 |
2.1534 |
3.5285 |
3.5285 |
2.8284 |
2.9120 |
2.8284 |
2.9120 |
| C2 |
1.5333 |
| 2.1467 |
2.5440 |
2.5440 |
3.1285 |
3.1285 |
1.0977 |
1.0936 |
1.0936 |
2.7686 |
2.7686 |
3.4766 |
3.4766 |
4.1336 |
4.1336 |
3.4759 |
2.8768 |
3.4759 |
2.8768 |
| H3 |
1.1019 |
2.1467 |
| 2.1448 |
2.1448 |
2.7696 |
2.7696 |
3.0658 |
2.5012 |
2.5012 |
3.0522 |
3.0522 |
2.5005 |
2.5005 |
3.7536 |
3.7536 |
2.5602 |
3.1940 |
2.5602 |
3.1940 |
| C4 |
1.5390 |
2.5440 |
2.1448 |
| 2.5234 |
1.5307 |
3.9178 |
2.8108 |
2.7978 |
3.5031 |
1.0995 |
2.7899 |
1.0979 |
2.6541 |
2.1772 |
4.6905 |
2.1782 |
2.1904 |
4.1969 |
4.3450 |
| C5 |
1.5390 |
2.5440 |
2.1448 |
2.5234 |
| 3.9178 |
1.5307 |
2.8108 |
3.5031 |
2.7978 |
2.7899 |
1.0995 |
2.6541 |
1.0979 |
4.6905 |
2.1772 |
4.1969 |
4.3450 |
2.1782 |
2.1904 |
| C6 |
2.5885 |
3.1285 |
2.7696 |
1.5307 |
3.9178 |
| 5.1541 |
3.5247 |
2.8000 |
4.1131 |
2.1630 |
4.2553 |
2.1523 |
4.0692 |
1.0951 |
6.0377 |
1.0965 |
1.0943 |
5.2430 |
5.4735 |
| C7 |
2.5885 |
3.1285 |
2.7696 |
3.9178 |
1.5307 |
5.1541 |
| 3.5247 |
4.1131 |
2.8000 |
4.2553 |
2.1630 |
4.0692 |
2.1523 |
6.0377 |
1.0951 |
5.2430 |
5.4735 |
1.0965 |
1.0943 |
| H8 |
2.1737 |
1.0977 |
3.0658 |
2.8108 |
2.8108 |
3.5247 |
3.5247 |
| 1.7710 |
1.7710 |
2.5850 |
2.5850 |
3.7715 |
3.7715 |
4.3720 |
4.3720 |
4.1377 |
3.1737 |
4.1377 |
3.1737 |
| H9 |
2.1879 |
1.0936 |
2.5012 |
2.7978 |
3.5031 |
2.8000 |
4.1131 |
1.7710 |
| 1.7612 |
3.1163 |
3.7815 |
3.8172 |
4.3181 |
3.8148 |
5.1575 |
3.0630 |
2.2573 |
4.2853 |
3.8631 |
| H10 |
2.1879 |
1.0936 |
2.5012 |
3.5031 |
2.7978 |
4.1131 |
2.8000 |
1.7710 |
1.7612 |
| 3.7815 |
3.1163 |
4.3181 |
3.8172 |
5.1575 |
3.8148 |
4.2853 |
3.8631 |
3.0630 |
2.2573 |
| H11 |
2.1595 |
2.7686 |
3.0522 |
1.0995 |
2.7899 |
2.1630 |
4.2553 |
2.5850 |
3.1163 |
3.7815 |
| 2.6055 |
1.7556 |
3.0184 |
2.5232 |
4.9182 |
3.0805 |
2.5146 |
4.7726 |
4.5676 |
| H12 |
2.1595 |
2.7686 |
3.0522 |
2.7899 |
1.0995 |
4.2553 |
2.1630 |
2.5850 |
3.7815 |
3.1163 |
2.6055 |
| 3.0184 |
1.7556 |
4.9182 |
2.5232 |
4.7726 |
4.5676 |
3.0805 |
2.5146 |
| H13 |
2.1534 |
3.4766 |
2.5005 |
1.0979 |
2.6541 |
2.1523 |
4.0692 |
3.7715 |
3.8172 |
4.3181 |
1.7556 |
3.0184 |
| 2.3138 |
2.4587 |
4.6768 |
2.5389 |
3.0778 |
4.2716 |
4.7312 |
| H14 |
2.1534 |
3.4766 |
2.5005 |
2.6541 |
1.0979 |
4.0692 |
2.1523 |
3.7715 |
4.3181 |
3.8172 |
3.0184 |
1.7556 |
2.3138 |
| 4.6768 |
2.4587 |
4.2716 |
4.7312 |
2.5389 |
3.0778 |
| H15 |
3.5285 |
4.1336 |
3.7536 |
2.1772 |
4.6905 |
1.0951 |
6.0377 |
4.3720 |
3.8148 |
5.1575 |
2.5232 |
4.9182 |
2.4587 |
4.6768 |
| 6.8402 |
1.7694 |
1.7642 |
6.1657 |
6.4251 |
| H16 |
3.5285 |
4.1336 |
3.7536 |
4.6905 |
2.1772 |
6.0377 |
1.0951 |
4.3720 |
5.1575 |
3.8148 |
4.9182 |
2.5232 |
4.6768 |
2.4587 |
6.8402 |
| 6.1657 |
6.4251 |
1.7694 |
1.7642 |
| H17 |
2.8284 |
3.4759 |
2.5602 |
2.1782 |
4.1969 |
1.0965 |
5.2430 |
4.1377 |
3.0630 |
4.2853 |
3.0805 |
4.7726 |
2.5389 |
4.2716 |
1.7694 |
6.1657 |
| 1.7689 |
5.1001 |
5.6204 |
| H18 |
2.9120 |
2.8768 |
3.1940 |
2.1904 |
4.3450 |
1.0943 |
5.4735 |
3.1737 |
2.2573 |
3.8631 |
2.5146 |
4.5676 |
3.0778 |
4.7312 |
1.7642 |
6.4251 |
1.7689 |
| 5.6204 |
5.5803 |
| H19 |
2.8284 |
3.4759 |
2.5602 |
4.1969 |
2.1782 |
5.2430 |
1.0965 |
4.1377 |
4.2853 |
3.0630 |
4.7726 |
3.0805 |
4.2716 |
2.5389 |
6.1657 |
1.7694 |
5.1001 |
5.6204 |
| 1.7689 |
| H20 |
2.9120 |
2.8768 |
3.1940 |
4.3450 |
2.1904 |
5.4735 |
1.0943 |
3.1737 |
3.8631 |
2.2573 |
4.5676 |
2.5146 |
4.7312 |
3.0778 |
6.4251 |
1.7642 |
5.6204 |
5.5803 |
1.7689 |
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Maximum atom distance is 6.8402Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
114.972 |
|
C1 |
C5 |
C7 |
114.972 |
|
C2 |
C1 |
C4 |
111.797 |
|
C2 |
C1 |
C5 |
111.797 |
|
C4 |
C1 |
C5 |
110.137 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.326 |
|
C1 |
C2 |
H9 |
111.696 |
|
C1 |
C2 |
H10 |
111.696 |
|
C1 |
C4 |
H11 |
108.718 |
|
C1 |
C4 |
H13 |
108.341 |
|
C1 |
C5 |
H12 |
108.718 |
|
C1 |
C5 |
H14 |
108.341 |
|
C2 |
C1 |
H3 |
107.981 |
|
H3 |
C1 |
C4 |
107.456 |
|
H3 |
C1 |
C5 |
107.456 |
|
C4 |
C6 |
H15 |
110.935 |
|
C4 |
C6 |
H17 |
110.931 |
|
C4 |
C6 |
H18 |
112.043 |
|
C5 |
C7 |
H16 |
110.935 |
|
C5 |
C7 |
H19 |
110.931 |
|
C5 |
C7 |
H20 |
112.043 |
|
C6 |
C4 |
H11 |
109.556 |
|
C6 |
C4 |
H13 |
108.816 |
|
C7 |
C5 |
H12 |
109.556 |
|
C7 |
C5 |
H14 |
108.816 |
|
H8 |
C2 |
H9 |
107.841 |
|
H8 |
C2 |
H10 |
107.841 |
|
H9 |
C2 |
H10 |
107.260 |
|
H11 |
C4 |
H13 |
106.061 |
|
H12 |
C5 |
H14 |
106.061 |
|
H15 |
C6 |
H17 |
107.672 |
|
H15 |
C6 |
H18 |
107.372 |
|
H16 |
C7 |
H19 |
107.672 |
|
H16 |
C7 |
H20 |
107.372 |
|
H17 |
C6 |
H18 |
107.691 |
|
H19 |
C7 |
H20 |
107.691 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.