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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
TPSSh/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2308 |
0.7494 |
0.0000 |
|
-0.0253 |
0.2294 |
0.7494 |
| C2 |
0.2308 |
-0.7494 |
0.0000 |
|
0.0253 |
-0.2294 |
-0.7494 |
| H3 |
-1.3303 |
0.7481 |
0.0000 |
|
-0.1458 |
1.3222 |
0.7481 |
| H4 |
1.3303 |
-0.7481 |
0.0000 |
|
0.1458 |
-1.3222 |
-0.7481 |
| C5 |
0.2308 |
1.5377 |
1.2338 |
|
1.2517 |
-0.0941 |
1.5377 |
| C6 |
0.2308 |
1.5377 |
-1.2338 |
|
-1.2011 |
-0.3646 |
1.5377 |
| C7 |
-0.2308 |
-1.5377 |
1.2338 |
|
1.2011 |
0.3646 |
-1.5377 |
| C8 |
-0.2308 |
-1.5377 |
-1.2338 |
|
-1.2517 |
0.0941 |
-1.5377 |
| H9 |
1.3190 |
1.6561 |
1.2277 |
|
1.3649 |
-1.1765 |
1.6561 |
| H10 |
1.3190 |
1.6561 |
-1.2277 |
|
-1.0758 |
-1.4457 |
1.6561 |
| H11 |
-1.3190 |
-1.6561 |
1.2277 |
|
1.0758 |
1.4457 |
-1.6561 |
| H12 |
-1.3190 |
-1.6561 |
-1.2277 |
|
-1.3649 |
1.1765 |
-1.6561 |
| H13 |
-0.2052 |
2.5402 |
1.2392 |
|
1.2093 |
0.3398 |
2.5402 |
| H14 |
-0.0445 |
1.0671 |
2.1765 |
|
2.1585 |
0.2828 |
1.0671 |
| H15 |
-0.2052 |
2.5402 |
-1.2392 |
|
-1.2542 |
0.0681 |
2.5402 |
| H16 |
-0.0445 |
1.0671 |
-2.1765 |
|
-2.1682 |
-0.1943 |
1.0671 |
| H17 |
0.2052 |
-2.5402 |
1.2392 |
|
1.2542 |
-0.0681 |
-2.5402 |
| H18 |
0.0445 |
-1.0671 |
2.1765 |
|
2.1682 |
0.1943 |
-1.0671 |
| H19 |
0.2052 |
-2.5402 |
-1.2392 |
|
-1.2093 |
-0.3398 |
-2.5402 |
| H20 |
0.0445 |
-1.0671 |
-2.1765 |
|
-2.1585 |
-0.2828 |
-1.0671 |
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 |
|
1.5681 |
1.0995 |
2.1631 |
1.5352 |
1.5352 |
2.5986 |
2.5986 |
2.1752 |
2.1752 |
2.9117 |
2.9117 |
2.1779 |
2.2074 |
2.1779 |
2.2074 |
3.5421 |
2.8482 |
3.5421 |
2.8482 |
| C2 |
1.5681 |
| 2.1631 |
1.0995 |
2.5986 |
2.5986 |
1.5352 |
1.5352 |
2.9117 |
2.9117 |
2.1752 |
2.1752 |
3.5421 |
2.8482 |
3.5421 |
2.8482 |
2.1779 |
2.2074 |
2.1779 |
2.2074 |
| H3 |
1.0995 |
2.1631 |
| 3.0524 |
2.1407 |
2.1407 |
2.8207 |
2.8207 |
3.0579 |
3.0579 |
2.6996 |
2.6996 |
2.4521 |
2.5479 |
2.4521 |
2.5479 |
3.8349 |
3.1499 |
3.8349 |
3.1499 |
| H4 |
2.1631 |
1.0995 |
3.0524 |
| 2.8207 |
2.8207 |
2.1407 |
2.1407 |
2.6996 |
2.6996 |
3.0579 |
3.0579 |
3.8349 |
3.1499 |
3.8349 |
3.1499 |
2.4521 |
2.5479 |
2.4521 |
2.5479 |
| C5 |
1.5352 |
2.5986 |
2.1407 |
2.8207 |
| 2.4676 |
3.1098 |
3.9699 |
1.0947 |
2.6940 |
3.5499 |
4.3199 |
1.0932 |
1.0890 |
2.7039 |
3.4536 |
4.0779 |
2.7763 |
4.7692 |
4.2953 |
| C6 |
1.5352 |
2.5986 |
2.1407 |
2.8207 |
2.4676 |
| 3.9699 |
3.1098 |
2.6940 |
1.0947 |
4.3199 |
3.5499 |
2.7039 |
3.4536 |
1.0932 |
1.0890 |
4.7692 |
4.2953 |
4.0779 |
2.7763 |
| C7 |
2.5986 |
1.5352 |
2.8207 |
2.1407 |
3.1098 |
3.9699 |
| 2.4676 |
3.5499 |
4.3199 |
1.0947 |
2.6940 |
4.0779 |
2.7763 |
4.7692 |
4.2953 |
1.0932 |
1.0890 |
2.7039 |
3.4536 |
| C8 |
2.5986 |
1.5352 |
2.8207 |
2.1407 |
3.9699 |
3.1098 |
2.4676 |
| 4.3199 |
3.5499 |
2.6940 |
1.0947 |
4.7692 |
4.2953 |
4.0779 |
2.7763 |
2.7039 |
3.4536 |
1.0932 |
1.0890 |
| H9 |
2.1752 |
2.9117 |
3.0579 |
2.6996 |
1.0947 |
2.6940 |
3.5499 |
4.3199 |
| 2.4555 |
4.2344 |
4.8948 |
1.7621 |
1.7625 |
3.0316 |
3.7142 |
4.3416 |
3.1528 |
4.9935 |
4.5419 |
| H10 |
2.1752 |
2.9117 |
3.0579 |
2.6996 |
2.6940 |
1.0947 |
4.3199 |
3.5499 |
2.4555 |
| 4.8948 |
4.2344 |
3.0316 |
3.7142 |
1.7621 |
1.7625 |
4.9935 |
4.5419 |
4.3416 |
3.1528 |
| H11 |
2.9117 |
2.1752 |
2.6996 |
3.0579 |
3.5499 |
4.3199 |
1.0947 |
2.6940 |
4.2344 |
4.8948 |
| 2.4555 |
4.3416 |
3.1528 |
4.9935 |
4.5419 |
1.7621 |
1.7625 |
3.0316 |
3.7142 |
| H12 |
2.9117 |
2.1752 |
2.6996 |
3.0579 |
4.3199 |
3.5499 |
2.6940 |
1.0947 |
4.8948 |
4.2344 |
2.4555 |
| 4.9935 |
4.5419 |
4.3416 |
3.1528 |
3.0316 |
3.7142 |
1.7621 |
1.7625 |
| H13 |
2.1779 |
3.5421 |
2.4521 |
3.8349 |
1.0932 |
2.7039 |
4.0779 |
4.7692 |
1.7621 |
3.0316 |
4.3416 |
4.9935 |
| 1.7534 |
2.4784 |
3.7233 |
5.0969 |
3.7354 |
5.6676 |
4.9741 |
| H14 |
2.2074 |
2.8482 |
2.5479 |
3.1499 |
1.0890 |
3.4536 |
2.7763 |
4.2953 |
1.7625 |
3.7142 |
3.1528 |
4.5419 |
1.7534 |
| 3.7233 |
4.3530 |
3.7354 |
2.1360 |
4.9741 |
4.8488 |
| H15 |
2.1779 |
3.5421 |
2.4521 |
3.8349 |
2.7039 |
1.0932 |
4.7692 |
4.0779 |
3.0316 |
1.7621 |
4.9935 |
4.3416 |
2.4784 |
3.7233 |
| 1.7534 |
5.6676 |
4.9741 |
5.0969 |
3.7354 |
| H16 |
2.2074 |
2.8482 |
2.5479 |
3.1499 |
3.4536 |
1.0890 |
4.2953 |
2.7763 |
3.7142 |
1.7625 |
4.5419 |
3.1528 |
3.7233 |
4.3530 |
1.7534 |
| 4.9741 |
4.8488 |
3.7354 |
2.1360 |
| H17 |
3.5421 |
2.1779 |
3.8349 |
2.4521 |
4.0779 |
4.7692 |
1.0932 |
2.7039 |
4.3416 |
4.9935 |
1.7621 |
3.0316 |
5.0969 |
3.7354 |
5.6676 |
4.9741 |
| 1.7534 |
2.4784 |
3.7233 |
| H18 |
2.8482 |
2.2074 |
3.1499 |
2.5479 |
2.7763 |
4.2953 |
1.0890 |
3.4536 |
3.1528 |
4.5419 |
1.7625 |
3.7142 |
3.7354 |
2.1360 |
4.9741 |
4.8488 |
1.7534 |
| 3.7233 |
4.3530 |
| H19 |
3.5421 |
2.1779 |
3.8349 |
2.4521 |
4.7692 |
4.0779 |
2.7039 |
1.0932 |
4.9935 |
4.3416 |
3.0316 |
1.7621 |
5.6676 |
4.9741 |
5.0969 |
3.7354 |
2.4784 |
3.7233 |
| 1.7534 |
| H20 |
2.8482 |
2.2074 |
3.1499 |
2.5479 |
4.2953 |
2.7763 |
3.4536 |
1.0890 |
4.5419 |
3.1528 |
3.7142 |
1.7625 |
4.9741 |
4.8488 |
3.7354 |
2.1360 |
3.7233 |
4.3530 |
1.7534 |
|
Maximum atom distance is 5.6676Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
113.722 |
|
C1 |
C2 |
C8 |
113.722 |
|
C2 |
C1 |
C5 |
113.722 |
|
C2 |
C1 |
C6 |
113.722 |
|
C5 |
C1 |
C6 |
106.969 |
|
C7 |
C2 |
C8 |
106.969 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.052 |
|
C1 |
C5 |
H9 |
110.484 |
|
C1 |
C5 |
H13 |
110.795 |
|
C1 |
C5 |
H14 |
113.441 |
|
C1 |
C6 |
H10 |
110.484 |
|
C1 |
C6 |
H15 |
110.795 |
|
C1 |
C6 |
H16 |
113.441 |
|
C2 |
C1 |
H3 |
107.052 |
|
C2 |
C7 |
H11 |
110.484 |
|
C2 |
C7 |
H17 |
110.795 |
|
C2 |
C7 |
H18 |
113.441 |
|
C2 |
C8 |
H12 |
110.484 |
|
C2 |
C8 |
H19 |
110.795 |
|
C2 |
C8 |
H20 |
113.441 |
|
H3 |
C1 |
C5 |
107.529 |
|
H3 |
C1 |
C6 |
107.529 |
|
H4 |
C2 |
C7 |
107.529 |
|
H4 |
C2 |
C8 |
107.529 |
|
H9 |
C5 |
H13 |
107.292 |
|
H9 |
C5 |
H14 |
107.629 |
|
H10 |
C6 |
H15 |
107.292 |
|
H10 |
C6 |
H16 |
107.629 |
|
H11 |
C7 |
H17 |
107.292 |
|
H11 |
C7 |
H18 |
107.629 |
|
H12 |
C8 |
H19 |
107.292 |
|
H12 |
C8 |
H20 |
107.629 |
|
H13 |
C5 |
H14 |
106.930 |
|
H15 |
C6 |
H16 |
106.930 |
|
H17 |
C7 |
H18 |
106.930 |
|
H19 |
C8 |
H20 |
106.930 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.