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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2099 |
0.0000 |
|
0.0000 |
-0.0518 |
0.2034 |
| C2 |
-1.5317 |
0.1787 |
0.0000 |
|
0.0000 |
-1.5285 |
-0.2048 |
| H3 |
0.3136 |
1.2546 |
0.0000 |
|
0.0000 |
-0.0057 |
1.2932 |
| C4 |
0.5876 |
-0.4506 |
1.2573 |
|
1.2573 |
0.6806 |
-0.2917 |
| C5 |
0.5876 |
-0.4506 |
-1.2573 |
|
-1.2573 |
0.6806 |
-0.2917 |
| C6 |
0.2351 |
0.2326 |
2.5787 |
|
2.5787 |
0.1705 |
0.2834 |
| C7 |
0.2351 |
0.2326 |
-2.5787 |
|
-2.5787 |
0.1705 |
0.2834 |
| H8 |
-1.8994 |
-0.8449 |
0.0000 |
|
0.0000 |
-1.6322 |
-1.2875 |
| H9 |
-1.9444 |
0.6756 |
0.8701 |
|
0.8701 |
-2.0510 |
0.1749 |
| H10 |
-1.9444 |
0.6756 |
-0.8701 |
|
-0.8701 |
-2.0510 |
0.1749 |
| H11 |
0.2717 |
-1.4921 |
1.2948 |
|
1.2948 |
0.6315 |
-1.3789 |
| H12 |
0.2717 |
-1.4921 |
-1.2948 |
|
-1.2948 |
0.6315 |
-1.3789 |
| H13 |
1.6704 |
-0.4706 |
1.1611 |
|
1.1611 |
1.7349 |
-0.0438 |
| H14 |
1.6704 |
-0.4706 |
-1.1611 |
|
-1.1611 |
1.7349 |
-0.0438 |
| H15 |
0.7708 |
-0.2285 |
3.4024 |
|
3.4024 |
0.8033 |
-0.0313 |
| H16 |
0.7708 |
-0.2285 |
-3.4024 |
|
-3.4024 |
0.8033 |
-0.0313 |
| H17 |
0.5057 |
1.2848 |
2.5626 |
|
2.5626 |
0.1730 |
1.3699 |
| H18 |
-0.8223 |
0.1679 |
2.8085 |
|
2.8085 |
-0.8383 |
-0.0402 |
| H19 |
0.5057 |
1.2848 |
-2.5626 |
|
-2.5626 |
0.1730 |
1.3699 |
| H20 |
-0.8223 |
0.1679 |
-2.8085 |
|
-2.8085 |
-0.8383 |
-0.0402 |
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 |
|
1.5320 |
1.0908 |
1.5370 |
1.5370 |
2.5895 |
2.5895 |
2.1726 |
2.1805 |
2.1805 |
2.1557 |
2.1557 |
2.1451 |
2.1451 |
3.5161 |
3.5161 |
2.8245 |
2.9267 |
2.8245 |
2.9267 |
| C2 |
1.5320 |
| 2.1361 |
2.5433 |
2.5433 |
3.1264 |
3.1264 |
1.0876 |
1.0836 |
1.0836 |
2.7786 |
2.7786 |
3.4675 |
3.4675 |
4.1284 |
4.1284 |
3.4556 |
2.8967 |
3.4556 |
2.8967 |
| H3 |
1.0908 |
2.1361 |
| 2.1363 |
2.1363 |
2.7750 |
2.7750 |
3.0505 |
2.4882 |
2.4882 |
3.0369 |
3.0369 |
2.4830 |
2.4830 |
3.7397 |
3.7397 |
2.5699 |
3.2186 |
2.5699 |
3.2186 |
| C4 |
1.5370 |
2.5433 |
2.1363 |
| 2.5147 |
1.5287 |
3.9123 |
2.8145 |
2.7981 |
3.4936 |
1.0890 |
2.7745 |
1.0873 |
2.6498 |
2.1643 |
4.6686 |
2.1730 |
2.1855 |
4.1964 |
4.3476 |
| C5 |
1.5370 |
2.5433 |
2.1363 |
2.5147 |
| 3.9123 |
1.5287 |
2.8145 |
3.4936 |
2.7981 |
2.7745 |
1.0890 |
2.6498 |
1.0873 |
4.6686 |
2.1643 |
4.1964 |
4.3476 |
2.1730 |
2.1855 |
| C6 |
2.5895 |
3.1264 |
2.7750 |
1.5287 |
3.9123 |
| 5.1574 |
3.5167 |
2.8047 |
4.1038 |
2.1504 |
4.2403 |
2.1364 |
4.0670 |
1.0854 |
6.0227 |
1.0866 |
1.0841 |
5.2548 |
5.4904 |
| C7 |
2.5895 |
3.1264 |
2.7750 |
3.9123 |
1.5287 |
5.1574 |
| 3.5167 |
4.1038 |
2.8047 |
4.2403 |
2.1504 |
4.0670 |
2.1364 |
6.0227 |
1.0854 |
5.2548 |
5.4904 |
1.0866 |
1.0841 |
| H8 |
2.1726 |
1.0876 |
3.0505 |
2.8145 |
2.8145 |
3.5167 |
3.5167 |
| 1.7524 |
1.7524 |
2.6094 |
2.6094 |
3.7725 |
3.7725 |
4.3688 |
4.3688 |
4.1094 |
3.1739 |
4.1094 |
3.1739 |
| H9 |
2.1805 |
1.0836 |
2.4882 |
2.7981 |
3.4936 |
2.8047 |
4.1038 |
1.7524 |
| 1.7402 |
3.1290 |
3.7811 |
3.8034 |
4.3019 |
3.8213 |
5.1424 |
3.0395 |
2.2966 |
4.2612 |
3.8793 |
| H10 |
2.1805 |
1.0836 |
2.4882 |
3.4936 |
2.7981 |
4.1038 |
2.8047 |
1.7524 |
1.7402 |
| 3.7811 |
3.1290 |
4.3019 |
3.8034 |
5.1424 |
3.8213 |
4.2612 |
3.8793 |
3.0395 |
2.2966 |
| H11 |
2.1557 |
2.7786 |
3.0369 |
1.0890 |
2.7745 |
2.1504 |
4.2403 |
2.6094 |
3.1290 |
3.7811 |
| 2.5896 |
1.7371 |
3.0052 |
2.5075 |
4.8897 |
3.0616 |
2.4987 |
4.7587 |
4.5595 |
| H12 |
2.1557 |
2.7786 |
3.0369 |
2.7745 |
1.0890 |
4.2403 |
2.1504 |
2.6094 |
3.7811 |
3.1290 |
2.5896 |
| 3.0052 |
1.7371 |
4.8897 |
2.5075 |
4.7587 |
4.5595 |
3.0616 |
2.4987 |
| H13 |
2.1451 |
3.4675 |
2.4830 |
1.0873 |
2.6498 |
2.1364 |
4.0670 |
3.7725 |
3.8034 |
4.3019 |
1.7371 |
3.0052 |
| 2.3221 |
2.4273 |
4.6576 |
2.5303 |
3.0554 |
4.2783 |
4.7306 |
| H14 |
2.1451 |
3.4675 |
2.4830 |
2.6498 |
1.0873 |
4.0670 |
2.1364 |
3.7725 |
4.3019 |
3.8034 |
3.0052 |
1.7371 |
2.3221 |
| 4.6576 |
2.4273 |
4.2783 |
4.7306 |
2.5303 |
3.0554 |
| H15 |
3.5161 |
4.1284 |
3.7397 |
2.1643 |
4.6686 |
1.0854 |
6.0227 |
4.3688 |
3.8213 |
5.1424 |
2.5075 |
4.8897 |
2.4273 |
4.6576 |
| 6.8048 |
1.7510 |
1.7458 |
6.1597 |
6.4242 |
| H16 |
3.5161 |
4.1284 |
3.7397 |
4.6686 |
2.1643 |
6.0227 |
1.0854 |
4.3688 |
5.1424 |
3.8213 |
4.8897 |
2.5075 |
4.6576 |
2.4273 |
6.8048 |
| 6.1597 |
6.4242 |
1.7510 |
1.7458 |
| H17 |
2.8245 |
3.4556 |
2.5699 |
2.1730 |
4.1964 |
1.0866 |
5.2548 |
4.1094 |
3.0395 |
4.2612 |
3.0616 |
4.7587 |
2.5303 |
4.2783 |
1.7510 |
6.1597 |
| 1.7526 |
5.1252 |
5.6444 |
| H18 |
2.9267 |
2.8967 |
3.2186 |
2.1855 |
4.3476 |
1.0841 |
5.4904 |
3.1739 |
2.2966 |
3.8793 |
2.4987 |
4.5595 |
3.0554 |
4.7306 |
1.7458 |
6.4242 |
1.7526 |
| 5.6444 |
5.6170 |
| H19 |
2.8245 |
3.4556 |
2.5699 |
4.1964 |
2.1730 |
5.2548 |
1.0866 |
4.1094 |
4.2612 |
3.0395 |
4.7587 |
3.0616 |
4.2783 |
2.5303 |
6.1597 |
1.7510 |
5.1252 |
5.6444 |
| 1.7526 |
| H20 |
2.9267 |
2.8967 |
3.2186 |
4.3476 |
2.1855 |
5.4904 |
1.0841 |
3.1739 |
3.8793 |
2.2966 |
4.5595 |
2.4987 |
4.7306 |
3.0554 |
6.4242 |
1.7458 |
5.6444 |
5.6170 |
1.7526 |
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Maximum atom distance is 6.8048Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
115.271 |
|
C1 |
C5 |
C7 |
115.271 |
|
C2 |
C1 |
C4 |
111.929 |
|
C2 |
C1 |
C5 |
111.929 |
|
C4 |
C1 |
C5 |
109.778 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.925 |
|
C1 |
C2 |
H9 |
111.805 |
|
C1 |
C2 |
H10 |
111.805 |
|
C1 |
C4 |
H11 |
109.163 |
|
C1 |
C4 |
H13 |
108.433 |
|
C1 |
C5 |
H12 |
109.163 |
|
C1 |
C5 |
H14 |
108.433 |
|
C2 |
C1 |
H3 |
107.876 |
|
H3 |
C1 |
C4 |
107.558 |
|
H3 |
C1 |
C5 |
107.558 |
|
C4 |
C6 |
H15 |
110.630 |
|
C4 |
C6 |
H17 |
111.257 |
|
C4 |
C6 |
H18 |
112.423 |
|
C5 |
C7 |
H16 |
110.630 |
|
C5 |
C7 |
H19 |
111.257 |
|
C5 |
C7 |
H20 |
112.423 |
|
C6 |
C4 |
H11 |
109.318 |
|
C6 |
C4 |
H13 |
108.323 |
|
C7 |
C5 |
H12 |
109.318 |
|
C7 |
C5 |
H14 |
108.323 |
|
H8 |
C2 |
H9 |
107.624 |
|
H8 |
C2 |
H10 |
107.624 |
|
H9 |
C2 |
H10 |
106.822 |
|
H11 |
C4 |
H13 |
105.921 |
|
H12 |
C5 |
H14 |
105.921 |
|
H15 |
C6 |
H17 |
107.446 |
|
H15 |
C6 |
H18 |
107.164 |
|
H16 |
C7 |
H19 |
107.446 |
|
H16 |
C7 |
H20 |
107.164 |
|
H17 |
C6 |
H18 |
107.690 |
|
H19 |
C7 |
H20 |
107.690 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.