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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9078 |
-1.0739 |
0.0000 |
|
-2.1892 |
-0.0152 |
0.0000 |
| C2 |
1.1731 |
0.2719 |
0.0000 |
|
-0.8832 |
-0.8186 |
0.0000 |
| C3 |
-0.3776 |
0.2193 |
0.0000 |
|
0.4367 |
-0.0029 |
0.0000 |
| C4 |
-0.8997 |
1.6694 |
0.0000 |
|
1.6099 |
-1.0023 |
0.0000 |
| C5 |
-0.8997 |
-0.4997 |
1.2592 |
|
0.5328 |
0.8805 |
1.2592 |
| C6 |
-0.8997 |
-0.4997 |
-1.2592 |
|
0.5328 |
0.8805 |
-1.2592 |
| H7 |
-2.0028 |
1.6955 |
0.0000 |
|
2.5803 |
-0.4772 |
0.0000 |
| H8 |
2.9988 |
-0.9178 |
0.0000 |
|
-3.0587 |
-0.6924 |
0.0000 |
| H9 |
-0.5237 |
-0.0170 |
2.1777 |
|
0.4462 |
0.2748 |
2.1777 |
| H10 |
-0.5237 |
-0.0170 |
-2.1777 |
|
0.4462 |
0.2748 |
-2.1777 |
| H11 |
-0.5943 |
-1.5586 |
1.2845 |
|
-0.2581 |
1.6479 |
1.2845 |
| H12 |
-0.5943 |
-1.5586 |
-1.2845 |
|
-0.2581 |
1.6479 |
-1.2845 |
| H13 |
-2.0021 |
-0.4741 |
1.2950 |
|
1.5025 |
1.4057 |
1.2950 |
| H14 |
-2.0021 |
-0.4741 |
-1.2950 |
|
1.5025 |
1.4057 |
-1.2950 |
| H15 |
1.6649 |
-1.6774 |
0.8898 |
|
-2.2780 |
0.6293 |
0.8898 |
| H16 |
1.6649 |
-1.6774 |
-0.8898 |
|
-2.2780 |
0.6293 |
-0.8898 |
| H17 |
1.4949 |
0.8569 |
0.8825 |
|
-0.8721 |
-1.4861 |
0.8825 |
| H18 |
1.4949 |
0.8569 |
-0.8825 |
|
-0.8721 |
-1.4861 |
-0.8825 |
| H19 |
-0.5502 |
2.2189 |
0.8910 |
|
1.5794 |
-1.6528 |
0.8910 |
| H20 |
-0.5502 |
2.2189 |
-0.8910 |
|
1.5794 |
-1.6528 |
-0.8910 |
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 |
|
1.5333 |
2.6259 |
3.9252 |
3.1300 |
3.1300 |
4.7918 |
1.1021 |
3.4310 |
3.4310 |
2.8539 |
2.8539 |
4.1622 |
4.1622 |
1.1023 |
1.1023 |
2.1627 |
2.1627 |
4.2045 |
4.2045 |
| C2 |
1.5333 |
|
1.5516 |
2.4999 |
2.5451 |
2.5451 |
3.4803 |
2.1791 |
2.7759 |
2.7759 |
2.8503 |
2.8503 |
3.5094 |
3.5094 |
2.1985 |
2.1985 |
1.1066 |
1.1066 |
2.7485 |
2.7485 |
| C3 |
2.6259 |
1.5516 |
|
1.5412 |
1.5411 |
1.5411 |
2.1955 |
3.5627 |
2.1954 |
2.1954 |
2.2040 |
2.2040 |
2.1902 |
2.1902 |
2.9259 |
2.9259 |
2.1660 |
2.1660 |
2.1959 |
2.1959 |
| C4 |
3.9252 |
2.4999 |
1.5412 |
| 2.5081 |
2.5081 |
1.1034 |
4.6788 |
2.7799 |
2.7799 |
3.4875 |
3.4875 |
2.7362 |
2.7362 |
4.3093 |
4.3093 |
2.6783 |
2.6783 |
1.1036 |
1.1036 |
| C5 |
3.1300 |
2.5451 |
1.5411 |
2.5081 |
| 2.5184 |
2.7606 |
4.1180 |
1.1037 |
3.4910 |
1.1023 |
2.7721 |
1.1033 |
2.7821 |
2.8461 |
3.5471 |
2.7779 |
3.4873 |
2.7656 |
3.4837 |
| C6 |
3.1300 |
2.5451 |
1.5411 |
2.5081 |
2.5184 |
| 2.7606 |
4.1180 |
3.4910 |
1.1037 |
2.7721 |
1.1023 |
2.7821 |
1.1033 |
3.5471 |
2.8461 |
3.4873 |
2.7779 |
3.4837 |
2.7656 |
| H7 |
4.7918 |
3.4803 |
2.1955 |
1.1034 |
2.7606 |
2.7606 |
| 5.6431 |
3.1405 |
3.1405 |
3.7713 |
3.7713 |
2.5266 |
2.5266 |
5.0616 |
5.0616 |
3.7035 |
3.7035 |
1.7826 |
1.7826 |
| H8 |
1.1021 |
2.1791 |
3.5627 |
4.6788 |
4.1180 |
4.1180 |
5.6431 |
| 4.2382 |
4.2382 |
3.8691 |
3.8691 |
5.1849 |
5.1849 |
1.7743 |
1.7743 |
2.4879 |
2.4879 |
4.8195 |
4.8195 |
| H9 |
3.4310 |
2.7759 |
2.1954 |
2.7799 |
1.1037 |
3.4910 |
3.1405 |
4.2382 |
| 4.3555 |
1.7831 |
3.7906 |
1.7815 |
3.8019 |
3.0341 |
4.1179 |
2.5527 |
3.7688 |
2.5798 |
3.7970 |
| H10 |
3.4310 |
2.7759 |
2.1954 |
2.7799 |
3.4910 |
1.1037 |
3.1405 |
4.2382 |
4.3555 |
| 3.7906 |
1.7831 |
3.8019 |
1.7815 |
4.1179 |
3.0341 |
3.7688 |
2.5527 |
3.7970 |
2.5798 |
| H11 |
2.8539 |
2.8503 |
2.2040 |
3.4875 |
1.1023 |
2.7721 |
3.7713 |
3.8691 |
1.7831 |
3.7906 |
| 2.5689 |
1.7772 |
3.1324 |
2.2964 |
3.1377 |
3.2188 |
3.8594 |
3.7981 |
4.3593 |
| H12 |
2.8539 |
2.8503 |
2.2040 |
3.4875 |
2.7721 |
1.1023 |
3.7713 |
3.8691 |
3.7906 |
1.7831 |
2.5689 |
| 3.1324 |
1.7772 |
3.1377 |
2.2964 |
3.8594 |
3.2188 |
4.3593 |
3.7981 |
| H13 |
4.1622 |
3.5094 |
2.1902 |
2.7362 |
1.1033 |
2.7821 |
2.5266 |
5.1849 |
1.7815 |
3.8019 |
1.7772 |
3.1324 |
| 2.5900 |
3.8806 |
4.4349 |
3.7645 |
4.3293 |
3.0860 |
3.7601 |
| H14 |
4.1622 |
3.5094 |
2.1902 |
2.7362 |
2.7821 |
1.1033 |
2.5266 |
5.1849 |
3.8019 |
1.7815 |
3.1324 |
1.7772 |
2.5900 |
| 4.4349 |
3.8806 |
4.3293 |
3.7645 |
3.7601 |
3.0860 |
| H15 |
1.1023 |
2.1985 |
2.9259 |
4.3093 |
2.8461 |
3.5471 |
5.0616 |
1.7743 |
3.0341 |
4.1179 |
2.2964 |
3.1377 |
3.8806 |
4.4349 |
| 1.7796 |
2.5400 |
3.0972 |
4.4819 |
4.8227 |
| H16 |
1.1023 |
2.1985 |
2.9259 |
4.3093 |
3.5471 |
2.8461 |
5.0616 |
1.7743 |
4.1179 |
3.0341 |
3.1377 |
2.2964 |
4.4349 |
3.8806 |
1.7796 |
| 3.0972 |
2.5400 |
4.8227 |
4.4819 |
| H17 |
2.1627 |
1.1066 |
2.1660 |
2.6783 |
2.7779 |
3.4873 |
3.7035 |
2.4879 |
2.5527 |
3.7688 |
3.2188 |
3.8594 |
3.7645 |
4.3293 |
2.5400 |
3.0972 |
| 1.7650 |
2.4572 |
3.0303 |
| H18 |
2.1627 |
1.1066 |
2.1660 |
2.6783 |
3.4873 |
2.7779 |
3.7035 |
2.4879 |
3.7688 |
2.5527 |
3.8594 |
3.2188 |
4.3293 |
3.7645 |
3.0972 |
2.5400 |
1.7650 |
| 3.0303 |
2.4572 |
| H19 |
4.2045 |
2.7485 |
2.1959 |
1.1036 |
2.7656 |
3.4837 |
1.7826 |
4.8195 |
2.5798 |
3.7970 |
3.7981 |
4.3593 |
3.0860 |
3.7601 |
4.4819 |
4.8227 |
2.4572 |
3.0303 |
| 1.7820 |
| H20 |
4.2045 |
2.7485 |
2.1959 |
1.1036 |
3.4837 |
2.7656 |
1.7826 |
4.8195 |
3.7970 |
2.5798 |
4.3593 |
3.7981 |
3.7601 |
3.0860 |
4.8227 |
4.4819 |
3.0303 |
2.4572 |
1.7820 |
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Maximum atom distance is 5.6431Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.686 |
|
C2 |
C3 |
C4 |
107.858 |
|
C2 |
C3 |
C5 |
110.757 |
|
C2 |
C3 |
C6 |
110.757 |
|
C4 |
C3 |
C5 |
108.916 |
|
C4 |
C3 |
C6 |
108.916 |
|
C5 |
C3 |
C6 |
109.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.943 |
|
C1 |
C2 |
H18 |
108.943 |
|
C2 |
C1 |
H8 |
110.488 |
|
C2 |
C1 |
H15 |
112.025 |
|
C2 |
C1 |
H16 |
112.025 |
|
C3 |
C2 |
H17 |
107.974 |
|
C3 |
C2 |
H18 |
107.974 |
|
C3 |
C4 |
H7 |
111.157 |
|
C3 |
C4 |
H19 |
111.173 |
|
C3 |
C4 |
H20 |
111.173 |
|
C3 |
C5 |
H9 |
111.136 |
|
C3 |
C5 |
H11 |
111.900 |
|
C3 |
C5 |
H13 |
110.742 |
|
C3 |
C6 |
H10 |
111.136 |
|
C3 |
C6 |
H12 |
111.900 |
|
C3 |
C6 |
H14 |
110.742 |
|
H7 |
C4 |
H19 |
107.747 |
|
H7 |
C4 |
H20 |
107.747 |
|
H8 |
C1 |
H15 |
107.198 |
|
H8 |
C1 |
H16 |
107.198 |
|
H9 |
C5 |
H11 |
107.859 |
|
H9 |
C5 |
H13 |
107.652 |
|
H10 |
C6 |
H12 |
107.859 |
|
H10 |
C6 |
H14 |
107.652 |
|
H11 |
C5 |
H13 |
107.361 |
|
H12 |
C6 |
H14 |
107.361 |
|
H15 |
C1 |
H16 |
107.654 |
|
H17 |
C2 |
H18 |
105.783 |
|
H19 |
C4 |
H20 |
107.674 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.