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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 (Butane, 2,2-dimethyl-)
1A' C1
1910171554
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 INChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0311 |
-2.1809 |
0.0000 |
|
-2.1806 |
0.0462 |
0.0000 |
| C2 |
0.8379 |
-0.8705 |
0.0000 |
|
-0.8647 |
0.8439 |
0.0000 |
| C3 |
0.0000 |
0.4332 |
0.0000 |
|
0.4332 |
-0.0030 |
0.0000 |
| C4 |
0.9776 |
1.6270 |
0.0000 |
|
1.6337 |
0.9663 |
0.0000 |
| C5 |
-0.8834 |
0.5153 |
1.2594 |
|
0.5092 |
-0.8870 |
1.2594 |
| C6 |
-0.8834 |
0.5153 |
-1.2594 |
|
0.5092 |
-0.8870 |
-1.2594 |
| H7 |
0.4250 |
2.5754 |
0.0000 |
|
2.5783 |
0.4071 |
0.0000 |
| H8 |
0.7105 |
-3.0422 |
0.0000 |
|
-3.0372 |
0.7316 |
0.0000 |
| H9 |
-0.2681 |
0.4421 |
2.1657 |
|
0.4402 |
-0.2712 |
2.1657 |
| H10 |
-0.2681 |
0.4421 |
-2.1657 |
|
0.4402 |
-0.2712 |
-2.1657 |
| H11 |
-1.6264 |
-0.2905 |
1.2755 |
|
-0.3018 |
-1.6244 |
1.2755 |
| H12 |
-1.6264 |
-0.2905 |
-1.2755 |
|
-0.3018 |
-1.6244 |
-1.2755 |
| H13 |
-1.4193 |
1.4730 |
1.2822 |
|
1.4631 |
-1.4295 |
1.2822 |
| H14 |
-1.4193 |
1.4730 |
-1.2822 |
|
1.4631 |
-1.4295 |
-1.2822 |
| H15 |
-0.6049 |
-2.2569 |
0.8891 |
|
-2.2610 |
-0.5892 |
0.8891 |
| H16 |
-0.6049 |
-2.2569 |
-0.8891 |
|
-2.2610 |
-0.5892 |
-0.8891 |
| H17 |
1.4926 |
-0.8516 |
0.8841 |
|
-0.8412 |
1.4985 |
0.8841 |
| H18 |
1.4926 |
-0.8516 |
-0.8841 |
|
-0.8412 |
1.4985 |
-0.8841 |
| H19 |
1.6190 |
1.5992 |
0.8906 |
|
1.6104 |
1.6079 |
0.8906 |
| H20 |
1.6190 |
1.5992 |
-0.8906 |
|
1.6104 |
1.6079 |
-0.8906 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5389 |
2.6143 |
3.9238 |
3.1132 |
3.1132 |
4.7726 |
1.0971 |
3.4146 |
3.4146 |
2.8192 |
2.8192 |
4.1351 |
4.1351 |
1.0958 |
1.0958 |
2.1645 |
2.1645 |
4.1958 |
4.1958 |
| C2 |
1.5389 |
|
1.5497 |
2.5014 |
2.5435 |
2.5435 |
3.4705 |
2.1755 |
2.7634 |
2.7634 |
2.8348 |
2.8348 |
3.4973 |
3.4973 |
2.1896 |
2.1896 |
1.1003 |
1.1003 |
2.7391 |
2.7391 |
| C3 |
2.6143 |
1.5497 |
|
1.5430 |
1.5405 |
1.5405 |
2.1840 |
3.5473 |
2.1822 |
2.1822 |
2.1900 |
2.1900 |
2.1770 |
2.1770 |
2.8970 |
2.8970 |
2.1587 |
2.1587 |
2.1850 |
2.1850 |
| C4 |
3.9238 |
2.5014 |
1.5430 |
| 2.5070 |
2.5070 |
1.0977 |
4.6768 |
2.7652 |
2.7652 |
3.4763 |
3.4763 |
2.7226 |
2.7226 |
4.2871 |
4.2871 |
2.6814 |
2.6814 |
1.0979 |
1.0979 |
| C5 |
3.1132 |
2.5435 |
1.5405 |
2.5070 |
| 2.5188 |
2.7463 |
4.0967 |
1.0979 |
3.4807 |
1.0962 |
2.7617 |
1.0977 |
2.7684 |
2.8106 |
3.5183 |
2.7667 |
3.4797 |
2.7519 |
3.4727 |
| C6 |
3.1132 |
2.5435 |
1.5405 |
2.5070 |
2.5188 |
| 2.7463 |
4.0967 |
3.4807 |
1.0979 |
2.7617 |
1.0962 |
2.7684 |
1.0977 |
3.5183 |
2.8106 |
3.4797 |
2.7667 |
3.4727 |
2.7519 |
| H7 |
4.7726 |
3.4705 |
2.1840 |
1.0977 |
2.7463 |
2.7463 |
| 5.6249 |
3.1180 |
3.1180 |
3.7482 |
3.7482 |
2.5021 |
2.5021 |
5.0202 |
5.0202 |
3.6967 |
3.6967 |
1.7809 |
1.7809 |
| H8 |
1.0971 |
2.1755 |
3.5473 |
4.6768 |
4.0967 |
4.0967 |
5.6249 |
| 4.2176 |
4.2176 |
3.8288 |
3.8288 |
5.1544 |
5.1544 |
1.7713 |
1.7713 |
2.4884 |
2.4884 |
4.8127 |
4.8127 |
| H9 |
3.4146 |
2.7634 |
2.1822 |
2.7652 |
1.0979 |
3.4807 |
3.1180 |
4.2176 |
| 4.3314 |
1.7816 |
3.7714 |
1.7801 |
3.7783 |
3.0045 |
4.0902 |
2.5330 |
3.7517 |
2.5546 |
3.7738 |
| H10 |
3.4146 |
2.7634 |
2.1822 |
2.7652 |
3.4807 |
1.0979 |
3.1180 |
4.2176 |
4.3314 |
| 3.7714 |
1.7816 |
3.7783 |
1.7801 |
4.0902 |
3.0045 |
3.7517 |
2.5330 |
3.7738 |
2.5546 |
| H11 |
2.8192 |
2.8348 |
2.1900 |
3.4763 |
1.0962 |
2.7617 |
3.7482 |
3.8288 |
1.7816 |
3.7714 |
| 2.5510 |
1.7757 |
3.1136 |
2.2493 |
3.0976 |
3.1932 |
3.8350 |
3.7753 |
4.3355 |
| H12 |
2.8192 |
2.8348 |
2.1900 |
3.4763 |
2.7617 |
1.0962 |
3.7482 |
3.8288 |
3.7714 |
1.7816 |
2.5510 |
| 3.1136 |
1.7757 |
3.0976 |
2.2493 |
3.8350 |
3.1932 |
4.3355 |
3.7753 |
| H13 |
4.1351 |
3.4973 |
2.1770 |
2.7226 |
1.0977 |
2.7684 |
2.5021 |
5.1544 |
1.7801 |
3.7783 |
1.7757 |
3.1136 |
| 2.5644 |
3.8379 |
4.3920 |
3.7472 |
4.3099 |
3.0660 |
3.7374 |
| H14 |
4.1351 |
3.4973 |
2.1770 |
2.7226 |
2.7684 |
1.0977 |
2.5021 |
5.1544 |
3.7783 |
1.7801 |
3.1136 |
1.7757 |
2.5644 |
| 4.3920 |
3.8379 |
4.3099 |
3.7472 |
3.7374 |
3.0660 |
| H15 |
1.0958 |
2.1896 |
2.8970 |
4.2871 |
2.8106 |
3.5183 |
5.0202 |
1.7713 |
3.0045 |
4.0902 |
2.2493 |
3.0976 |
3.8379 |
4.3920 |
| 1.7782 |
2.5248 |
3.0853 |
4.4514 |
4.7940 |
| H16 |
1.0958 |
2.1896 |
2.8970 |
4.2871 |
3.5183 |
2.8106 |
5.0202 |
1.7713 |
4.0902 |
3.0045 |
3.0976 |
2.2493 |
4.3920 |
3.8379 |
1.7782 |
| 3.0853 |
2.5248 |
4.7940 |
4.4514 |
| H17 |
2.1645 |
1.1003 |
2.1587 |
2.6814 |
2.7667 |
3.4797 |
3.6967 |
2.4884 |
2.5330 |
3.7517 |
3.1932 |
3.8350 |
3.7472 |
4.3099 |
2.5248 |
3.0853 |
| 1.7683 |
2.4541 |
3.0285 |
| H18 |
2.1645 |
1.1003 |
2.1587 |
2.6814 |
3.4797 |
2.7667 |
3.6967 |
2.4884 |
3.7517 |
2.5330 |
3.8350 |
3.1932 |
4.3099 |
3.7472 |
3.0853 |
2.5248 |
1.7683 |
| 3.0285 |
2.4541 |
| H19 |
4.1958 |
2.7391 |
2.1850 |
1.0979 |
2.7519 |
3.4727 |
1.7809 |
4.8127 |
2.5546 |
3.7738 |
3.7753 |
4.3355 |
3.0660 |
3.7374 |
4.4514 |
4.7940 |
2.4541 |
3.0285 |
| 1.7812 |
| H20 |
4.1958 |
2.7391 |
2.1850 |
1.0979 |
3.4727 |
2.7519 |
1.7809 |
4.8127 |
3.7738 |
2.5546 |
4.3355 |
3.7753 |
3.7374 |
3.0660 |
4.7940 |
4.4514 |
3.0285 |
2.4541 |
1.7812 |
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Maximum atom distance is 5.6249Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.648 |
|
C2 |
C3 |
C4 |
107.955 |
|
C2 |
C3 |
C5 |
110.787 |
|
C2 |
C3 |
C6 |
110.787 |
|
C4 |
C3 |
C5 |
108.789 |
|
C4 |
C3 |
C6 |
108.789 |
|
C5 |
C3 |
C6 |
109.671 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
109.064 |
|
C1 |
C2 |
H18 |
109.064 |
|
C2 |
C1 |
H8 |
110.109 |
|
C2 |
C1 |
H15 |
111.304 |
|
C2 |
C1 |
H16 |
111.304 |
|
C3 |
C2 |
H17 |
107.893 |
|
C3 |
C2 |
H18 |
107.893 |
|
C3 |
C4 |
H7 |
110.459 |
|
C3 |
C4 |
H19 |
110.524 |
|
C3 |
C4 |
H20 |
110.524 |
|
C3 |
C5 |
H9 |
110.482 |
|
C3 |
C5 |
H11 |
111.193 |
|
C3 |
C5 |
H13 |
110.086 |
|
C3 |
C6 |
H10 |
110.482 |
|
C3 |
C6 |
H12 |
111.193 |
|
C3 |
C6 |
H14 |
110.086 |
|
H7 |
C4 |
H19 |
108.418 |
|
H7 |
C4 |
H20 |
108.418 |
|
H8 |
C1 |
H15 |
107.760 |
|
H8 |
C1 |
H16 |
107.760 |
|
H9 |
C5 |
H11 |
108.584 |
|
H9 |
C5 |
H13 |
108.340 |
|
H10 |
C6 |
H12 |
108.584 |
|
H10 |
C6 |
H14 |
108.340 |
|
H11 |
C5 |
H13 |
108.071 |
|
H12 |
C6 |
H14 |
108.071 |
|
H15 |
C1 |
H16 |
108.466 |
|
H17 |
C2 |
H18 |
106.938 |
|
H19 |
C4 |
H20 |
108.426 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.