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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
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9036 |
-1.0730 |
0.0000 |
|
-2.1852 |
-0.0180 |
0.0000 |
| C2 |
1.1690 |
0.2694 |
0.0000 |
|
-0.8794 |
-0.8160 |
0.0000 |
| C3 |
-0.3762 |
0.2195 |
0.0000 |
|
0.4356 |
-0.0029 |
0.0000 |
| C4 |
-0.8976 |
1.6663 |
0.0000 |
|
1.6084 |
-0.9976 |
0.0000 |
| C5 |
-0.8976 |
-0.4975 |
1.2555 |
|
0.5305 |
0.8786 |
1.2555 |
| C6 |
-0.8976 |
-0.4975 |
-1.2555 |
|
0.5305 |
0.8786 |
-1.2555 |
| H7 |
-1.9892 |
1.6894 |
0.0000 |
|
2.5664 |
-0.4739 |
0.0000 |
| H8 |
2.9826 |
-0.9113 |
0.0000 |
|
-3.0402 |
-0.6957 |
0.0000 |
| H9 |
-0.5266 |
-0.0179 |
2.1636 |
|
0.4477 |
0.2778 |
2.1636 |
| H10 |
-0.5266 |
-0.0179 |
-2.1636 |
|
0.4477 |
0.2778 |
-2.1636 |
| H11 |
-0.5944 |
-1.5451 |
1.2810 |
|
-0.2544 |
1.6358 |
1.2810 |
| H12 |
-0.5944 |
-1.5451 |
-1.2810 |
|
-0.2544 |
1.6358 |
-1.2810 |
| H13 |
-1.9889 |
-0.4725 |
1.2869 |
|
1.4891 |
1.4006 |
1.2869 |
| H14 |
-1.9889 |
-0.4725 |
-1.2869 |
|
1.4891 |
1.4006 |
-1.2869 |
| H15 |
1.6648 |
-1.6699 |
0.8811 |
|
-2.2754 |
0.6185 |
0.8811 |
| H16 |
1.6648 |
-1.6699 |
-0.8811 |
|
-2.2754 |
0.6185 |
-0.8811 |
| H17 |
1.4893 |
0.8450 |
0.8739 |
|
-0.8703 |
-1.4746 |
0.8739 |
| H18 |
1.4893 |
0.8450 |
-0.8739 |
|
-0.8703 |
-1.4746 |
-0.8739 |
| H19 |
-0.5516 |
2.2097 |
0.8820 |
|
1.5791 |
-1.6412 |
0.8820 |
| H20 |
-0.5516 |
2.2097 |
-0.8820 |
|
1.5791 |
-1.6412 |
-0.8820 |
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 |
|
1.5304 |
2.6208 |
3.9180 |
3.1232 |
3.1232 |
4.7734 |
1.0910 |
3.4206 |
3.4206 |
2.8467 |
2.8467 |
4.1435 |
4.1435 |
1.0907 |
1.0907 |
2.1481 |
2.1481 |
4.1931 |
4.1931 |
| C2 |
1.5304 |
|
1.5460 |
2.4944 |
2.5368 |
2.5368 |
3.4627 |
2.1642 |
2.7638 |
2.7638 |
2.8360 |
2.8360 |
3.4898 |
3.4898 |
2.1870 |
2.1870 |
1.0944 |
1.0944 |
2.7391 |
2.7391 |
| C3 |
2.6208 |
1.5460 |
|
1.5379 |
1.5369 |
1.5369 |
2.1823 |
3.5441 |
2.1817 |
2.1817 |
2.1914 |
2.1914 |
2.1762 |
2.1762 |
2.9175 |
2.9175 |
2.1529 |
2.1529 |
2.1839 |
2.1839 |
| C4 |
3.9180 |
2.4944 |
1.5379 |
| 2.5017 |
2.5017 |
1.0918 |
4.6584 |
2.7668 |
2.7668 |
3.4707 |
3.4707 |
2.7243 |
2.7243 |
4.2980 |
4.2980 |
2.6712 |
2.6712 |
1.0922 |
1.0922 |
| C5 |
3.1232 |
2.5368 |
1.5369 |
2.5017 |
| 2.5110 |
2.7478 |
4.0992 |
1.0920 |
3.4724 |
1.0909 |
2.7610 |
1.0920 |
2.7668 |
2.8427 |
3.5363 |
2.7650 |
3.4690 |
2.7547 |
3.4666 |
| C6 |
3.1232 |
2.5368 |
1.5369 |
2.5017 |
2.5110 |
| 2.7478 |
4.0992 |
3.4724 |
1.0920 |
2.7610 |
1.0909 |
2.7668 |
1.0920 |
3.5363 |
2.8427 |
3.4690 |
2.7650 |
3.4666 |
2.7547 |
| H7 |
4.7734 |
3.4627 |
2.1823 |
1.0918 |
2.7478 |
2.7478 |
| 5.6109 |
3.1201 |
3.1201 |
3.7481 |
3.7481 |
2.5159 |
2.5159 |
5.0411 |
5.0411 |
3.6846 |
3.6846 |
1.7650 |
1.7650 |
| H8 |
1.0910 |
2.1642 |
3.5441 |
4.6584 |
4.0992 |
4.0992 |
5.6109 |
| 4.2183 |
4.2183 |
3.8520 |
3.8520 |
5.1541 |
5.1541 |
1.7574 |
1.7574 |
2.4655 |
2.4655 |
4.7968 |
4.7968 |
| H9 |
3.4206 |
2.7638 |
2.1817 |
2.7668 |
1.0920 |
3.4724 |
3.1201 |
4.2183 |
| 4.3272 |
1.7652 |
3.7686 |
1.7646 |
3.7750 |
3.0292 |
4.0989 |
2.5439 |
3.7463 |
2.5701 |
3.7733 |
| H10 |
3.4206 |
2.7638 |
2.1817 |
2.7668 |
3.4724 |
1.0920 |
3.1201 |
4.2183 |
4.3272 |
| 3.7686 |
1.7652 |
3.7750 |
1.7646 |
4.0989 |
3.0292 |
3.7463 |
2.5439 |
3.7733 |
2.5701 |
| H11 |
2.8467 |
2.8360 |
2.1914 |
3.4707 |
1.0909 |
2.7610 |
3.7481 |
3.8520 |
1.7652 |
3.7686 |
| 2.5621 |
1.7593 |
3.1127 |
2.2977 |
3.1296 |
3.1969 |
3.8338 |
3.7762 |
4.3335 |
| H12 |
2.8467 |
2.8360 |
2.1914 |
3.4707 |
2.7610 |
1.0909 |
3.7481 |
3.8520 |
3.7686 |
1.7652 |
2.5621 |
| 3.1127 |
1.7593 |
3.1296 |
2.2977 |
3.8338 |
3.1969 |
4.3335 |
3.7762 |
| H13 |
4.1435 |
3.4898 |
2.1762 |
2.7243 |
1.0920 |
2.7668 |
2.5159 |
5.1541 |
1.7646 |
3.7750 |
1.7593 |
3.1127 |
| 2.5737 |
3.8663 |
4.4140 |
3.7423 |
4.3015 |
3.0699 |
3.7369 |
| H14 |
4.1435 |
3.4898 |
2.1762 |
2.7243 |
2.7668 |
1.0920 |
2.5159 |
5.1541 |
3.7750 |
1.7646 |
3.1127 |
1.7593 |
2.5737 |
| 4.4140 |
3.8663 |
4.3015 |
3.7423 |
3.7369 |
3.0699 |
| H15 |
1.0907 |
2.1870 |
2.9175 |
4.2980 |
2.8427 |
3.5363 |
5.0411 |
1.7574 |
3.0292 |
4.0989 |
2.2977 |
3.1296 |
3.8663 |
4.4140 |
| 1.7621 |
2.5210 |
3.0717 |
4.4681 |
4.8033 |
| H16 |
1.0907 |
2.1870 |
2.9175 |
4.2980 |
3.5363 |
2.8427 |
5.0411 |
1.7574 |
4.0989 |
3.0292 |
3.1296 |
2.2977 |
4.4140 |
3.8663 |
1.7621 |
| 3.0717 |
2.5210 |
4.8033 |
4.4681 |
| H17 |
2.1481 |
1.0944 |
2.1529 |
2.6712 |
2.7650 |
3.4690 |
3.6846 |
2.4655 |
2.5439 |
3.7463 |
3.1969 |
3.8338 |
3.7423 |
4.3015 |
2.5210 |
3.0717 |
| 1.7478 |
2.4551 |
3.0184 |
| H18 |
2.1481 |
1.0944 |
2.1529 |
2.6712 |
3.4690 |
2.7650 |
3.6846 |
2.4655 |
3.7463 |
2.5439 |
3.8338 |
3.1969 |
4.3015 |
3.7423 |
3.0717 |
2.5210 |
1.7478 |
| 3.0184 |
2.4551 |
| H19 |
4.1931 |
2.7391 |
2.1839 |
1.0922 |
2.7547 |
3.4666 |
1.7650 |
4.7968 |
2.5701 |
3.7733 |
3.7762 |
4.3335 |
3.0699 |
3.7369 |
4.4681 |
4.8033 |
2.4551 |
3.0184 |
| 1.7639 |
| H20 |
4.1931 |
2.7391 |
2.1839 |
1.0922 |
3.4666 |
2.7547 |
1.7650 |
4.7968 |
3.7733 |
2.5701 |
4.3335 |
3.7762 |
3.7369 |
3.0699 |
4.8033 |
4.4681 |
3.0184 |
2.4551 |
1.7639 |
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Maximum atom distance is 5.6109Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.838 |
|
C2 |
C3 |
C4 |
107.967 |
|
C2 |
C3 |
C5 |
110.741 |
|
C2 |
C3 |
C6 |
110.741 |
|
C4 |
C3 |
C5 |
108.897 |
|
C4 |
C3 |
C6 |
108.897 |
|
C5 |
C3 |
C6 |
109.545 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.716 |
|
C1 |
C2 |
H18 |
108.716 |
|
C2 |
C1 |
H8 |
110.166 |
|
C2 |
C1 |
H15 |
112.020 |
|
C2 |
C1 |
H16 |
112.020 |
|
C3 |
C2 |
H17 |
108.032 |
|
C3 |
C2 |
H18 |
108.032 |
|
C3 |
C4 |
H7 |
111.030 |
|
C3 |
C4 |
H19 |
111.141 |
|
C3 |
C4 |
H20 |
111.141 |
|
C3 |
C5 |
H9 |
111.047 |
|
C3 |
C5 |
H11 |
111.890 |
|
C3 |
C5 |
H13 |
110.599 |
|
C3 |
C6 |
H10 |
111.047 |
|
C3 |
C6 |
H12 |
111.890 |
|
C3 |
C6 |
H14 |
110.599 |
|
H7 |
C4 |
H19 |
107.831 |
|
H7 |
C4 |
H20 |
107.831 |
|
H8 |
C1 |
H15 |
107.317 |
|
H8 |
C1 |
H16 |
107.317 |
|
H9 |
C5 |
H11 |
107.930 |
|
H9 |
C5 |
H13 |
107.796 |
|
H10 |
C6 |
H12 |
107.930 |
|
H10 |
C6 |
H14 |
107.796 |
|
H11 |
C5 |
H13 |
107.402 |
|
H12 |
C6 |
H14 |
107.402 |
|
H15 |
C1 |
H16 |
107.769 |
|
H17 |
C2 |
H18 |
105.984 |
|
H19 |
C4 |
H20 |
107.707 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.