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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, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7727 |
0.0000 |
|
0.0000 |
0.0000 |
0.7727 |
| C2 |
0.0000 |
-0.7727 |
0.0000 |
|
-0.0000 |
-0.0000 |
-0.7727 |
| H3 |
-1.0526 |
1.0959 |
0.0000 |
|
-0.4272 |
0.9620 |
1.0959 |
| H4 |
1.0526 |
-1.0959 |
0.0000 |
|
0.4272 |
-0.9620 |
-1.0959 |
| C5 |
0.6677 |
1.3529 |
1.2492 |
|
1.4127 |
-0.1033 |
1.3529 |
| C6 |
0.6677 |
1.3529 |
-1.2492 |
|
-0.8707 |
-1.1172 |
1.3529 |
| C7 |
-0.6677 |
-1.3529 |
1.2492 |
|
0.8707 |
1.1172 |
-1.3529 |
| C8 |
-0.6677 |
-1.3529 |
-1.2492 |
|
-1.4127 |
0.1033 |
-1.3529 |
| H9 |
1.7015 |
0.9996 |
1.3422 |
|
1.9172 |
-1.0103 |
0.9996 |
| H10 |
1.7015 |
0.9996 |
-1.3422 |
|
-0.5361 |
-2.0998 |
0.9996 |
| H11 |
-1.7015 |
-0.9996 |
1.3422 |
|
0.5361 |
2.0998 |
-0.9996 |
| H12 |
-1.7015 |
-0.9996 |
-1.3422 |
|
-1.9172 |
1.0103 |
-0.9996 |
| H13 |
0.7002 |
2.4456 |
1.2003 |
|
1.3812 |
-0.1528 |
2.4456 |
| H14 |
0.1420 |
1.0879 |
2.1692 |
|
2.0402 |
0.7506 |
1.0879 |
| H15 |
0.7002 |
2.4456 |
-1.2003 |
|
-0.8128 |
-1.1271 |
2.4456 |
| H16 |
0.1420 |
1.0879 |
-2.1692 |
|
-1.9249 |
-1.0102 |
1.0879 |
| H17 |
-0.7002 |
-2.4456 |
1.2003 |
|
0.8128 |
1.1271 |
-2.4456 |
| H18 |
-0.1420 |
-1.0879 |
2.1692 |
|
1.9249 |
1.0102 |
-1.0879 |
| H19 |
-0.7002 |
-2.4456 |
-1.2003 |
|
-1.3812 |
0.1528 |
-2.4456 |
| H20 |
-0.1420 |
-1.0879 |
-2.1692 |
|
-2.0402 |
-0.7506 |
-1.0879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5455 |
1.1011 |
2.1448 |
1.5306 |
1.5306 |
2.5543 |
2.5543 |
2.1790 |
2.1790 |
2.7996 |
2.7996 |
2.1748 |
2.1966 |
2.1748 |
2.1966 |
3.5055 |
2.8614 |
3.5055 |
2.8614 |
| C2 |
1.5455 |
| 2.1448 |
1.1011 |
2.5543 |
2.5543 |
1.5306 |
1.5306 |
2.7996 |
2.7996 |
2.1790 |
2.1790 |
3.5055 |
2.8614 |
3.5055 |
2.8614 |
2.1748 |
2.1966 |
2.1748 |
2.1966 |
| H3 |
1.1011 |
2.1448 |
| 3.0392 |
2.1415 |
2.1415 |
2.7758 |
2.7758 |
3.0653 |
3.0653 |
2.5717 |
2.5717 |
2.5169 |
2.4765 |
2.5169 |
2.4765 |
3.7560 |
3.2100 |
3.7560 |
3.2100 |
| H4 |
2.1448 |
1.1011 |
3.0392 |
| 2.7758 |
2.7758 |
2.1415 |
2.1415 |
2.5717 |
2.5717 |
3.0653 |
3.0653 |
3.7560 |
3.2100 |
3.7560 |
3.2100 |
2.5169 |
2.4765 |
2.5169 |
2.4765 |
| C5 |
1.5306 |
2.5543 |
2.1415 |
2.7758 |
| 2.4983 |
3.0174 |
3.9174 |
1.0964 |
2.8122 |
3.3401 |
4.2264 |
1.0943 |
1.0923 |
2.6823 |
3.4687 |
4.0376 |
2.7312 |
4.7223 |
4.2777 |
| C6 |
1.5306 |
2.5543 |
2.1415 |
2.7758 |
2.4983 |
| 3.9174 |
3.0174 |
2.8122 |
1.0964 |
4.2264 |
3.3401 |
2.6823 |
3.4687 |
1.0943 |
1.0923 |
4.7223 |
4.2777 |
4.0376 |
2.7312 |
| C7 |
2.5543 |
1.5306 |
2.7758 |
2.1415 |
3.0174 |
3.9174 |
| 2.4983 |
3.3401 |
4.2264 |
1.0964 |
2.8122 |
4.0376 |
2.7312 |
4.7223 |
4.2777 |
1.0943 |
1.0923 |
2.6823 |
3.4687 |
| C8 |
2.5543 |
1.5306 |
2.7758 |
2.1415 |
3.9174 |
3.0174 |
2.4983 |
| 4.2264 |
3.3401 |
2.8122 |
1.0964 |
4.7223 |
4.2777 |
4.0376 |
2.7312 |
2.6823 |
3.4687 |
1.0943 |
1.0923 |
| H9 |
2.1790 |
2.7996 |
3.0653 |
2.5717 |
1.0964 |
2.8122 |
3.3401 |
4.2264 |
| 2.6843 |
3.9468 |
4.7731 |
1.7646 |
1.7674 |
3.0915 |
3.8431 |
4.2022 |
2.9052 |
4.9094 |
4.4817 |
| H10 |
2.1790 |
2.7996 |
3.0653 |
2.5717 |
2.8122 |
1.0964 |
4.2264 |
3.3401 |
2.6843 |
| 4.7731 |
3.9468 |
3.0915 |
3.8431 |
1.7646 |
1.7674 |
4.9094 |
4.4817 |
4.2022 |
2.9052 |
| H11 |
2.7996 |
2.1790 |
2.5717 |
3.0653 |
3.3401 |
4.2264 |
1.0964 |
2.8122 |
3.9468 |
4.7731 |
| 2.6843 |
4.2022 |
2.9052 |
4.9094 |
4.4817 |
1.7646 |
1.7674 |
3.0915 |
3.8431 |
| H12 |
2.7996 |
2.1790 |
2.5717 |
3.0653 |
4.2264 |
3.3401 |
2.8122 |
1.0964 |
4.7731 |
3.9468 |
2.6843 |
| 4.9094 |
4.4817 |
4.2022 |
2.9052 |
3.0915 |
3.8431 |
1.7646 |
1.7674 |
| H13 |
2.1748 |
3.5055 |
2.5169 |
3.7560 |
1.0943 |
2.6823 |
4.0376 |
4.7223 |
1.7646 |
3.0915 |
4.2022 |
4.9094 |
| 1.7590 |
2.4006 |
3.6754 |
5.0878 |
3.7595 |
5.6257 |
4.9547 |
| H14 |
2.1966 |
2.8614 |
2.4765 |
3.2100 |
1.0923 |
3.4687 |
2.7312 |
4.2777 |
1.7674 |
3.8431 |
2.9052 |
4.4817 |
1.7590 |
| 3.6754 |
4.3385 |
3.7595 |
2.1942 |
4.9547 |
4.8618 |
| H15 |
2.1748 |
3.5055 |
2.5169 |
3.7560 |
2.6823 |
1.0943 |
4.7223 |
4.0376 |
3.0915 |
1.7646 |
4.9094 |
4.2022 |
2.4006 |
3.6754 |
| 1.7590 |
5.6257 |
4.9547 |
5.0878 |
3.7595 |
| H16 |
2.1966 |
2.8614 |
2.4765 |
3.2100 |
3.4687 |
1.0923 |
4.2777 |
2.7312 |
3.8431 |
1.7674 |
4.4817 |
2.9052 |
3.6754 |
4.3385 |
1.7590 |
| 4.9547 |
4.8618 |
3.7595 |
2.1942 |
| H17 |
3.5055 |
2.1748 |
3.7560 |
2.5169 |
4.0376 |
4.7223 |
1.0943 |
2.6823 |
4.2022 |
4.9094 |
1.7646 |
3.0915 |
5.0878 |
3.7595 |
5.6257 |
4.9547 |
| 1.7590 |
2.4006 |
3.6754 |
| H18 |
2.8614 |
2.1966 |
3.2100 |
2.4765 |
2.7312 |
4.2777 |
1.0923 |
3.4687 |
2.9052 |
4.4817 |
1.7674 |
3.8431 |
3.7595 |
2.1942 |
4.9547 |
4.8618 |
1.7590 |
| 3.6754 |
4.3385 |
| H19 |
3.5055 |
2.1748 |
3.7560 |
2.5169 |
4.7223 |
4.0376 |
2.6823 |
1.0943 |
4.9094 |
4.2022 |
3.0915 |
1.7646 |
5.6257 |
4.9547 |
5.0878 |
3.7595 |
2.4006 |
3.6754 |
| 1.7590 |
| H20 |
2.8614 |
2.1966 |
3.2100 |
2.4765 |
4.2777 |
2.7312 |
3.4687 |
1.0923 |
4.4817 |
2.9052 |
3.8431 |
1.7674 |
4.9547 |
4.8618 |
3.7595 |
2.1942 |
3.6754 |
4.3385 |
1.7590 |
|
Maximum atom distance is 5.6257Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.274 |
|
C1 |
C2 |
C8 |
112.274 |
|
C2 |
C1 |
C5 |
112.274 |
|
C2 |
C1 |
C6 |
112.274 |
|
C5 |
C1 |
C6 |
109.395 |
|
C7 |
C2 |
C8 |
109.395 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.069 |
|
C1 |
C5 |
H9 |
111.002 |
|
C1 |
C5 |
H13 |
110.793 |
|
C1 |
C5 |
H14 |
112.676 |
|
C1 |
C6 |
H10 |
111.002 |
|
C1 |
C6 |
H15 |
110.793 |
|
C1 |
C6 |
H16 |
112.676 |
|
C2 |
C1 |
H3 |
107.069 |
|
C2 |
C7 |
H11 |
111.002 |
|
C2 |
C7 |
H17 |
110.793 |
|
C2 |
C7 |
H18 |
112.676 |
|
C2 |
C8 |
H12 |
111.002 |
|
C2 |
C8 |
H19 |
110.793 |
|
C2 |
C8 |
H20 |
112.676 |
|
H3 |
C1 |
C5 |
107.804 |
|
H3 |
C1 |
C6 |
107.804 |
|
H4 |
C2 |
C7 |
107.804 |
|
H4 |
C2 |
C8 |
107.804 |
|
H9 |
C5 |
H13 |
107.309 |
|
H9 |
C5 |
H14 |
107.706 |
|
H10 |
C6 |
H15 |
107.309 |
|
H10 |
C6 |
H16 |
107.706 |
|
H11 |
C7 |
H17 |
107.309 |
|
H11 |
C7 |
H18 |
107.706 |
|
H12 |
C8 |
H19 |
107.309 |
|
H12 |
C8 |
H20 |
107.706 |
|
H13 |
C5 |
H14 |
107.110 |
|
H15 |
C6 |
H16 |
107.110 |
|
H17 |
C7 |
H18 |
107.110 |
|
H19 |
C8 |
H20 |
107.110 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.