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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
HF/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2292 |
0.7524 |
0.0000 |
|
0.7217 |
0.0000 |
-0.3126 |
| C2 |
0.2292 |
-0.7524 |
0.0000 |
|
-0.7217 |
0.0000 |
0.3126 |
| H3 |
-1.3188 |
0.7544 |
0.0000 |
|
0.6007 |
0.0000 |
-1.3955 |
| H4 |
1.3188 |
-0.7544 |
0.0000 |
|
-0.6007 |
0.0000 |
1.3955 |
| C5 |
0.2292 |
1.5590 |
1.2224 |
|
1.5749 |
1.2224 |
0.0518 |
| C6 |
0.2292 |
1.5590 |
-1.2224 |
|
1.5749 |
-1.2224 |
0.0518 |
| C7 |
-0.2292 |
-1.5590 |
1.2224 |
|
-1.5749 |
1.2224 |
-0.0518 |
| C8 |
-0.2292 |
-1.5590 |
-1.2224 |
|
-1.5749 |
-1.2224 |
-0.0518 |
| H9 |
1.3066 |
1.6929 |
1.2088 |
|
1.8296 |
1.2088 |
1.1072 |
| H10 |
1.3066 |
1.6929 |
-1.2088 |
|
1.8296 |
-1.2088 |
1.1072 |
| H11 |
-1.3066 |
-1.6929 |
1.2088 |
|
-1.8296 |
1.2088 |
-1.1072 |
| H12 |
-1.3066 |
-1.6929 |
-1.2088 |
|
-1.8296 |
-1.2088 |
-1.1072 |
| H13 |
-0.2169 |
2.5474 |
1.2140 |
|
2.5066 |
1.2140 |
-0.5030 |
| H14 |
-0.0297 |
1.1147 |
2.1673 |
|
1.1042 |
2.1673 |
-0.1553 |
| H15 |
-0.2169 |
2.5474 |
-1.2140 |
|
2.5066 |
-1.2140 |
-0.5030 |
| H16 |
-0.0297 |
1.1147 |
-2.1673 |
|
1.1042 |
-2.1673 |
-0.1553 |
| H17 |
0.2169 |
-2.5474 |
1.2140 |
|
-2.5066 |
1.2140 |
0.5030 |
| H18 |
0.0297 |
-1.1147 |
2.1673 |
|
-1.1042 |
2.1673 |
0.1553 |
| H19 |
0.2169 |
-2.5474 |
-1.2140 |
|
-2.5066 |
-1.2140 |
0.5030 |
| H20 |
0.0297 |
-1.1147 |
-2.1673 |
|
-1.1042 |
-2.1673 |
0.1553 |
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 |
|
1.5730 |
1.0896 |
2.1602 |
1.5346 |
1.5346 |
2.6147 |
2.6147 |
2.1690 |
2.1690 |
2.9328 |
2.9328 |
2.1670 |
2.2064 |
2.1670 |
2.2064 |
3.5442 |
2.8723 |
3.5442 |
2.8723 |
| C2 |
1.5730 |
| 2.1602 |
1.0896 |
2.6147 |
2.6147 |
1.5346 |
1.5346 |
2.9328 |
2.9328 |
2.1690 |
2.1690 |
3.5442 |
2.8723 |
3.5442 |
2.8723 |
2.1670 |
2.2064 |
2.1670 |
2.2064 |
| H3 |
1.0896 |
2.1602 |
| 3.0387 |
2.1303 |
2.1303 |
2.8343 |
2.8343 |
3.0389 |
3.0389 |
2.7296 |
2.7296 |
2.4296 |
2.5474 |
2.4296 |
2.5474 |
3.8385 |
3.1637 |
3.8385 |
3.1637 |
| H4 |
2.1602 |
1.0896 |
3.0387 |
| 2.8343 |
2.8343 |
2.1303 |
2.1303 |
2.7296 |
2.7296 |
3.0389 |
3.0389 |
3.8385 |
3.1637 |
3.8385 |
3.1637 |
2.4296 |
2.5474 |
2.4296 |
2.5474 |
| C5 |
1.5346 |
2.6147 |
2.1303 |
2.8343 |
| 2.4448 |
3.1515 |
3.9886 |
1.0858 |
2.6626 |
3.5964 |
4.3410 |
1.0845 |
1.0758 |
2.6668 |
3.4285 |
4.1064 |
2.8427 |
4.7748 |
4.3218 |
| C6 |
1.5346 |
2.6147 |
2.1303 |
2.8343 |
2.4448 |
| 3.9886 |
3.1515 |
2.6626 |
1.0858 |
4.3410 |
3.5964 |
2.6668 |
3.4285 |
1.0845 |
1.0758 |
4.7748 |
4.3218 |
4.1064 |
2.8427 |
| C7 |
2.6147 |
1.5346 |
2.8343 |
2.1303 |
3.1515 |
3.9886 |
| 2.4448 |
3.5964 |
4.3410 |
1.0858 |
2.6626 |
4.1064 |
2.8427 |
4.7748 |
4.3218 |
1.0845 |
1.0758 |
2.6668 |
3.4285 |
| C8 |
2.6147 |
1.5346 |
2.8343 |
2.1303 |
3.9886 |
3.1515 |
2.4448 |
| 4.3410 |
3.5964 |
2.6626 |
1.0858 |
4.7748 |
4.3218 |
4.1064 |
2.8427 |
2.6668 |
3.4285 |
1.0845 |
1.0758 |
| H9 |
2.1690 |
2.9328 |
3.0389 |
2.7296 |
1.0858 |
2.6626 |
3.5964 |
4.3410 |
| 2.4176 |
4.2770 |
4.9130 |
1.7468 |
1.7432 |
2.9868 |
3.6767 |
4.3781 |
3.2299 |
5.0037 |
4.5729 |
| H10 |
2.1690 |
2.9328 |
3.0389 |
2.7296 |
2.6626 |
1.0858 |
4.3410 |
3.5964 |
2.4176 |
| 4.9130 |
4.2770 |
2.9868 |
3.6767 |
1.7468 |
1.7432 |
5.0037 |
4.5729 |
4.3781 |
3.2299 |
| H11 |
2.9328 |
2.1690 |
2.7296 |
3.0389 |
3.5964 |
4.3410 |
1.0858 |
2.6626 |
4.2770 |
4.9130 |
| 2.4176 |
4.3781 |
3.2299 |
5.0037 |
4.5729 |
1.7468 |
1.7432 |
2.9868 |
3.6767 |
| H12 |
2.9328 |
2.1690 |
2.7296 |
3.0389 |
4.3410 |
3.5964 |
2.6626 |
1.0858 |
4.9130 |
4.2770 |
2.4176 |
| 5.0037 |
4.5729 |
4.3781 |
3.2299 |
2.9868 |
3.6767 |
1.7468 |
1.7432 |
| H13 |
2.1670 |
3.5442 |
2.4296 |
3.8385 |
1.0845 |
2.6668 |
4.1064 |
4.7748 |
1.7468 |
2.9868 |
4.3781 |
5.0037 |
| 1.7311 |
2.4280 |
3.6771 |
5.1132 |
3.7921 |
5.6604 |
4.9905 |
| H14 |
2.2064 |
2.8723 |
2.5474 |
3.1637 |
1.0758 |
3.4285 |
2.8427 |
4.3218 |
1.7432 |
3.6767 |
3.2299 |
4.5729 |
1.7311 |
| 3.6771 |
4.3347 |
3.7921 |
2.2301 |
4.9905 |
4.8747 |
| H15 |
2.1670 |
3.5442 |
2.4296 |
3.8385 |
2.6668 |
1.0845 |
4.7748 |
4.1064 |
2.9868 |
1.7468 |
5.0037 |
4.3781 |
2.4280 |
3.6771 |
| 1.7311 |
5.6604 |
4.9905 |
5.1132 |
3.7921 |
| H16 |
2.2064 |
2.8723 |
2.5474 |
3.1637 |
3.4285 |
1.0758 |
4.3218 |
2.8427 |
3.6767 |
1.7432 |
4.5729 |
3.2299 |
3.6771 |
4.3347 |
1.7311 |
| 4.9905 |
4.8747 |
3.7921 |
2.2301 |
| H17 |
3.5442 |
2.1670 |
3.8385 |
2.4296 |
4.1064 |
4.7748 |
1.0845 |
2.6668 |
4.3781 |
5.0037 |
1.7468 |
2.9868 |
5.1132 |
3.7921 |
5.6604 |
4.9905 |
| 1.7311 |
2.4280 |
3.6771 |
| H18 |
2.8723 |
2.2064 |
3.1637 |
2.5474 |
2.8427 |
4.3218 |
1.0758 |
3.4285 |
3.2299 |
4.5729 |
1.7432 |
3.6767 |
3.7921 |
2.2301 |
4.9905 |
4.8747 |
1.7311 |
| 3.6771 |
4.3347 |
| H19 |
3.5442 |
2.1670 |
3.8385 |
2.4296 |
4.7748 |
4.1064 |
2.6668 |
1.0845 |
5.0037 |
4.3781 |
2.9868 |
1.7468 |
5.6604 |
4.9905 |
5.1132 |
3.7921 |
2.4280 |
3.6771 |
| 1.7311 |
| H20 |
2.8723 |
2.2064 |
3.1637 |
2.5474 |
4.3218 |
2.8427 |
3.4285 |
1.0758 |
4.5729 |
3.2299 |
3.6767 |
1.7432 |
4.9905 |
4.8747 |
3.7921 |
2.2301 |
3.6771 |
4.3347 |
1.7311 |
|
Maximum atom distance is 5.6604Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
114.567 |
|
C1 |
C2 |
C8 |
114.567 |
|
C2 |
C1 |
C5 |
114.567 |
|
C2 |
C1 |
C6 |
114.567 |
|
C5 |
C1 |
C6 |
105.605 |
|
C7 |
C2 |
C8 |
105.605 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.048 |
|
C1 |
C5 |
H9 |
110.565 |
|
C1 |
C5 |
H13 |
110.487 |
|
C1 |
C5 |
H14 |
114.249 |
|
C1 |
C6 |
H10 |
110.565 |
|
C1 |
C6 |
H15 |
110.487 |
|
C1 |
C6 |
H16 |
114.249 |
|
C2 |
C1 |
H3 |
107.048 |
|
C2 |
C7 |
H11 |
110.565 |
|
C2 |
C7 |
H17 |
110.487 |
|
C2 |
C7 |
H18 |
114.249 |
|
C2 |
C8 |
H12 |
110.565 |
|
C2 |
C8 |
H19 |
110.487 |
|
C2 |
C8 |
H20 |
114.249 |
|
H3 |
C1 |
C5 |
107.322 |
|
H3 |
C1 |
C6 |
107.322 |
|
H4 |
C2 |
C7 |
107.322 |
|
H4 |
C2 |
C8 |
107.322 |
|
H9 |
C5 |
H13 |
107.198 |
|
H9 |
C5 |
H14 |
107.500 |
|
H10 |
C6 |
H15 |
107.198 |
|
H10 |
C6 |
H16 |
107.500 |
|
H11 |
C7 |
H17 |
107.198 |
|
H11 |
C7 |
H18 |
107.500 |
|
H12 |
C8 |
H19 |
107.198 |
|
H12 |
C8 |
H20 |
107.500 |
|
H13 |
C5 |
H14 |
106.514 |
|
H15 |
C6 |
H16 |
106.514 |
|
H17 |
C7 |
H18 |
106.514 |
|
H19 |
C8 |
H20 |
106.514 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.