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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
Maximum atom distance is 5.6138Å between atoms H7 and H8.
picture of Butane, 2,2-dimethyl-
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.