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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8929 |
-1.0807 |
0.0000 |
|
-2.1796 |
-0.0214 |
0.0000 |
| C2 |
1.1698 |
0.2692 |
0.0000 |
|
-0.8743 |
-0.8224 |
0.0000 |
| C3 |
-0.3738 |
0.2221 |
0.0000 |
|
0.4348 |
-0.0033 |
0.0000 |
| C4 |
-0.8947 |
1.6686 |
0.0000 |
|
1.6141 |
-0.9896 |
0.0000 |
| C5 |
-0.8947 |
-0.4951 |
1.2546 |
|
0.5229 |
0.8788 |
1.2546 |
| C6 |
-0.8947 |
-0.4951 |
-1.2546 |
|
0.5229 |
0.8788 |
-1.2546 |
| H7 |
-1.9897 |
1.6904 |
0.0000 |
|
2.5706 |
-0.4562 |
0.0000 |
| H8 |
2.9763 |
-0.9275 |
0.0000 |
|
-3.0379 |
-0.7001 |
0.0000 |
| H9 |
-0.5191 |
-0.0150 |
2.1646 |
|
0.4407 |
0.2747 |
2.1646 |
| H10 |
-0.5191 |
-0.0150 |
-2.1646 |
|
0.4407 |
0.2747 |
-2.1646 |
| H11 |
-0.5915 |
-1.5464 |
1.2768 |
|
-0.2691 |
1.6336 |
1.2768 |
| H12 |
-0.5915 |
-1.5464 |
-1.2768 |
|
-0.2691 |
1.6336 |
-1.2768 |
| H13 |
-1.9892 |
-0.4670 |
1.2870 |
|
1.4822 |
1.4064 |
1.2870 |
| H14 |
-1.9892 |
-0.4670 |
-1.2870 |
|
1.4822 |
1.4064 |
-1.2870 |
| H15 |
1.6458 |
-1.6756 |
0.8839 |
|
-2.2663 |
0.6169 |
0.8839 |
| H16 |
1.6458 |
-1.6756 |
-0.8839 |
|
-2.2663 |
0.6169 |
-0.8839 |
| H17 |
1.4938 |
0.8437 |
0.8777 |
|
-0.8644 |
-1.4819 |
0.8777 |
| H18 |
1.4938 |
0.8437 |
-0.8777 |
|
-0.8644 |
-1.4819 |
-0.8777 |
| H19 |
-0.5471 |
2.2122 |
0.8854 |
|
1.5880 |
-1.6343 |
0.8854 |
| H20 |
-0.5471 |
2.2122 |
-0.8854 |
|
1.5880 |
-1.6343 |
-0.8854 |
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 |
|
1.5314 |
2.6145 |
3.9153 |
3.1125 |
3.1125 |
4.7701 |
1.0942 |
3.4116 |
3.4116 |
2.8318 |
2.8318 |
4.1356 |
4.1356 |
1.0938 |
1.0938 |
2.1525 |
2.1525 |
4.1929 |
4.1929 |
| C2 |
1.5314 |
|
1.5443 |
2.4941 |
2.5338 |
2.5338 |
3.4644 |
2.1670 |
2.7601 |
2.7601 |
2.8334 |
2.8334 |
3.4896 |
3.4896 |
2.1887 |
2.1887 |
1.0979 |
1.0979 |
2.7398 |
2.7398 |
| C3 |
2.6145 |
1.5443 |
|
1.5374 |
1.5362 |
1.5362 |
2.1833 |
3.5419 |
2.1824 |
2.1824 |
2.1921 |
2.1921 |
2.1773 |
2.1773 |
2.9089 |
2.9089 |
2.1551 |
2.1551 |
2.1850 |
2.1850 |
| C4 |
3.9153 |
2.4941 |
1.5374 |
| 2.5012 |
2.5012 |
1.0952 |
4.6610 |
2.7679 |
2.7679 |
3.4725 |
3.4725 |
2.7230 |
2.7230 |
4.2918 |
4.2918 |
2.6750 |
2.6750 |
1.0956 |
1.0956 |
| C5 |
3.1125 |
2.5338 |
1.5362 |
2.5012 |
| 2.5092 |
2.7476 |
4.0922 |
1.0953 |
3.4731 |
1.0943 |
2.7577 |
1.0953 |
2.7674 |
2.8258 |
3.5244 |
2.7640 |
3.4705 |
2.7544 |
3.4684 |
| C6 |
3.1125 |
2.5338 |
1.5362 |
2.5012 |
2.5092 |
| 2.7476 |
4.0922 |
3.4731 |
1.0953 |
2.7577 |
1.0943 |
2.7674 |
1.0953 |
3.5244 |
2.8258 |
3.4705 |
2.7640 |
3.4684 |
2.7544 |
| H7 |
4.7701 |
3.4644 |
2.1833 |
1.0952 |
2.7476 |
2.7476 |
| 5.6138 |
3.1235 |
3.1235 |
3.7499 |
3.7499 |
2.5121 |
2.5121 |
5.0327 |
5.0327 |
3.6907 |
3.6907 |
1.7713 |
1.7713 |
| H8 |
1.0942 |
2.1670 |
3.5419 |
4.6610 |
4.0922 |
4.0922 |
5.6138 |
| 4.2114 |
4.2114 |
3.8395 |
3.8395 |
5.1502 |
5.1502 |
1.7639 |
1.7639 |
2.4710 |
2.4710 |
4.8017 |
4.8017 |
| H9 |
3.4116 |
2.7601 |
2.1824 |
2.7679 |
1.0953 |
3.4731 |
3.1235 |
4.2114 |
| 4.3292 |
1.7716 |
3.7674 |
1.7708 |
3.7787 |
3.0140 |
4.0912 |
2.5387 |
3.7476 |
2.5685 |
3.7767 |
| H10 |
3.4116 |
2.7601 |
2.1824 |
2.7679 |
3.4731 |
1.0953 |
3.1235 |
4.2114 |
4.3292 |
| 3.7674 |
1.7716 |
3.7787 |
1.7708 |
4.0912 |
3.0140 |
3.7476 |
2.5387 |
3.7767 |
2.5685 |
| H11 |
2.8318 |
2.8334 |
2.1921 |
3.4725 |
1.0943 |
2.7577 |
3.7499 |
3.8395 |
1.7716 |
3.7674 |
| 2.5536 |
1.7660 |
3.1131 |
2.2752 |
3.1130 |
3.1969 |
3.8344 |
3.7791 |
4.3363 |
| H12 |
2.8318 |
2.8334 |
2.1921 |
3.4725 |
2.7577 |
1.0943 |
3.7499 |
3.8395 |
3.7674 |
1.7716 |
2.5536 |
| 3.1131 |
1.7660 |
3.1130 |
2.2752 |
3.8344 |
3.1969 |
4.3363 |
3.7791 |
| H13 |
4.1356 |
3.4896 |
2.1773 |
2.7230 |
1.0953 |
2.7674 |
2.5121 |
5.1502 |
1.7708 |
3.7787 |
1.7660 |
3.1131 |
| 2.5740 |
3.8518 |
4.4031 |
3.7438 |
4.3052 |
3.0690 |
3.7386 |
| H14 |
4.1356 |
3.4896 |
2.1773 |
2.7230 |
2.7674 |
1.0953 |
2.5121 |
5.1502 |
3.7787 |
1.7708 |
3.1131 |
1.7660 |
2.5740 |
| 4.4031 |
3.8518 |
4.3052 |
3.7438 |
3.7386 |
3.0690 |
| H15 |
1.0938 |
2.1887 |
2.9089 |
4.2918 |
2.8258 |
3.5244 |
5.0327 |
1.7639 |
3.0140 |
4.0912 |
2.2752 |
3.1130 |
3.8518 |
4.4031 |
| 1.7679 |
2.5240 |
3.0779 |
4.4636 |
4.8015 |
| H16 |
1.0938 |
2.1887 |
2.9089 |
4.2918 |
3.5244 |
2.8258 |
5.0327 |
1.7639 |
4.0912 |
3.0140 |
3.1130 |
2.2752 |
4.4031 |
3.8518 |
1.7679 |
| 3.0779 |
2.5240 |
4.8015 |
4.4636 |
| H17 |
2.1525 |
1.0979 |
2.1551 |
2.6750 |
2.7640 |
3.4705 |
3.6907 |
2.4710 |
2.5387 |
3.7476 |
3.1969 |
3.8344 |
3.7438 |
4.3052 |
2.5240 |
3.0779 |
| 1.7554 |
2.4572 |
3.0243 |
| H18 |
2.1525 |
1.0979 |
2.1551 |
2.6750 |
3.4705 |
2.7640 |
3.6907 |
2.4710 |
3.7476 |
2.5387 |
3.8344 |
3.1969 |
4.3052 |
3.7438 |
3.0779 |
2.5240 |
1.7554 |
| 3.0243 |
2.4572 |
| H19 |
4.1929 |
2.7398 |
2.1850 |
1.0956 |
2.7544 |
3.4684 |
1.7713 |
4.8017 |
2.5685 |
3.7767 |
3.7791 |
4.3363 |
3.0690 |
3.7386 |
4.4636 |
4.8015 |
2.4572 |
3.0243 |
| 1.7709 |
| H20 |
4.1929 |
2.7398 |
2.1850 |
1.0956 |
3.4684 |
2.7544 |
1.7713 |
4.8017 |
3.7767 |
2.5685 |
4.3363 |
3.7791 |
3.7386 |
3.0690 |
4.8015 |
4.4636 |
3.0243 |
2.4572 |
1.7709 |
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Maximum atom distance is 5.6138Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.431 |
|
C2 |
C3 |
C4 |
108.059 |
|
C2 |
C3 |
C5 |
110.681 |
|
C2 |
C3 |
C6 |
110.681 |
|
C4 |
C3 |
C5 |
108.930 |
|
C4 |
C3 |
C6 |
108.930 |
|
C5 |
C3 |
C6 |
109.512 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H17 |
108.781 |
|
C1 |
C2 |
H18 |
108.781 |
|
C2 |
C1 |
H8 |
110.128 |
|
C2 |
C1 |
H15 |
111.888 |
|
C2 |
C1 |
H16 |
111.888 |
|
C3 |
C2 |
H17 |
108.114 |
|
C3 |
C2 |
H18 |
108.114 |
|
C3 |
C4 |
H7 |
110.944 |
|
C3 |
C4 |
H19 |
111.056 |
|
C3 |
C4 |
H20 |
111.056 |
|
C3 |
C5 |
H9 |
110.950 |
|
C3 |
C5 |
H11 |
111.785 |
|
C3 |
C5 |
H13 |
110.547 |
|
C3 |
C6 |
H10 |
110.950 |
|
C3 |
C6 |
H12 |
111.785 |
|
C3 |
C6 |
H14 |
110.547 |
|
H7 |
C4 |
H19 |
107.902 |
|
H7 |
C4 |
H20 |
107.902 |
|
H8 |
C1 |
H15 |
107.446 |
|
H8 |
C1 |
H16 |
107.446 |
|
H9 |
C5 |
H11 |
108.010 |
|
H9 |
C5 |
H13 |
107.871 |
|
H10 |
C6 |
H12 |
108.010 |
|
H10 |
C6 |
H14 |
107.871 |
|
H11 |
C5 |
H13 |
107.518 |
|
H12 |
C6 |
H14 |
107.518 |
|
H15 |
C1 |
H16 |
107.837 |
|
H17 |
C2 |
H18 |
106.148 |
|
H19 |
C4 |
H20 |
107.837 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.