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Geometry for C10H22 (Decane) 1AG C2H

1910171554
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 INChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N

B2PLYP/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0012 0.7701 0.0000   0.6517 -0.4104 0.0000
C2 -0.0012 -0.7701 0.0000   -0.6517 0.4104 0.0000
C3 -1.4123 1.3822 0.0000   0.4140 -1.9322 0.0000
C4 1.4123 -1.3822 0.0000   -0.4140 1.9322 0.0000
C5 -1.4123 2.9223 0.0000   1.7159 -2.7549 0.0000
C6 1.4123 -2.9223 0.0000   -1.7159 2.7549 0.0000
C7 -2.8261 3.5338 0.0000   1.4776 -4.2768 0.0000
C8 2.8261 -3.5338 0.0000   -1.4776 4.2768 0.0000
C9 -2.8161 5.0722 0.0000   2.7834 -5.0902 0.0000
C10 2.8161 -5.0722 0.0000   -2.7834 5.0902 0.0000
H11 0.5527 1.1316 0.8808   1.2519 -0.1373 0.8808
H12 0.5527 1.1316 -0.8808   1.2519 -0.1373 -0.8808
H13 -0.5527 -1.1316 0.8808   -1.2519 0.1373 0.8808
H14 -0.5527 -1.1316 -0.8808   -1.2519 0.1373 -0.8808
H15 -1.9635 1.0201 -0.8807   -0.1866 -2.2048 -0.8807
H16 -1.9635 1.0201 0.8807   -0.1866 -2.2048 0.8807
H17 1.9635 -1.0201 -0.8807   0.1866 2.2048 -0.8807
H18 1.9635 -1.0201 0.8807   0.1866 2.2048 0.8807
H19 -0.8614 3.2852 0.8807   2.3170 -2.4832 0.8807
H20 -0.8614 3.2852 -0.8807   2.3170 -2.4832 -0.8807
H21 0.8614 -3.2852 0.8807   -2.3170 2.4832 0.8807
H22 0.8614 -3.2852 -0.8807   -2.3170 2.4832 -0.8807
H23 -3.3753 3.1695 -0.8798   0.8763 -4.5465 -0.8798
H24 -3.3753 3.1695 0.8798   0.8763 -4.5465 0.8798
H25 3.3753 -3.1695 -0.8798   -0.8763 4.5465 -0.8798
H26 3.3753 -3.1695 0.8798   -0.8763 4.5465 0.8798
H27 -3.8334 5.4788 0.0000   2.5837 -6.1674 0.0000
H28 -2.2986 5.4597 0.8856   3.3876 -4.8597 0.8856
H29 -2.2986 5.4597 -0.8856   3.3876 -4.8597 -0.8856
H30 3.8334 -5.4788 0.0000   -2.5837 6.1674 0.0000
H31 2.2986 -5.4597 0.8856   -3.3876 4.8597 0.8856
H32 2.2986 -5.4597 -0.8856   -3.3876 4.8597 -0.8856
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32
C1 1.5403 1.5403 2.5736 2.5748 3.9528 3.9537 5.1482 5.1425 6.4851 1.1003 1.1003 2.1678 2.1678 2.1675 2.1675 2.7984 2.7984 2.8010 2.8010 4.2381 4.2381 4.2346 4.2346 5.2611 5.2611 6.0725 5.2977 5.2977 7.3304 6.6988 6.6988
C2 1.5403 2.5736 1.5403 3.9528 2.5748 5.1482 3.9537 6.4851 5.1425 2.1678 2.1678 1.1003 1.1003 2.7984 2.7984 2.1675 2.1675 4.2381 4.2381 2.8010 2.8010 5.2611 5.2611 4.2346 4.2346 7.3304 6.6988 6.6988 6.0725 5.2977 5.2977
C3 1.5403 2.5736 3.9522 1.5401 5.1484 2.5746 6.4908 3.9480 7.7161 2.1679 2.1679 2.7989 2.7989 1.1003 1.1003 4.2358 4.2358 2.1681 2.1681 5.2659 5.2659 2.7968 2.7968 6.6643 6.6643 4.7586 4.2657 4.2657 8.6366 7.8337 7.8337
C4 2.5736 1.5403 3.9522 5.1484 1.5401 6.4908 2.5746 7.7161 3.9480 2.7989 2.7989 2.1679 2.1679 4.2358 4.2358 1.1003 1.1003 5.2659 5.2659 2.1681 2.1681 6.6643 6.6643 2.7968 2.7968 8.6366 7.8337 7.8337 4.7586 4.2657 4.2657
C5 2.5748 3.9528 1.5401 5.1484 6.4913 1.5404 7.7230 2.5677 9.0438 2.8006 2.8006 4.2366 4.2366 2.1675 2.1675 5.2644 5.2644 1.1004 1.1004 6.6692 6.6692 2.1653 2.1653 7.7977 7.7977 3.5211 2.8300 2.8300 9.9043 9.2094 9.2094
C6 3.9528 2.5748 5.1484 1.5401 6.4913 7.7230 1.5404 9.0438 2.5677 4.2366 4.2366 2.8006 2.8006 5.2644 5.2644 2.1675 2.1675 6.6692 6.6692 1.1004 1.1004 7.7977 7.7977 2.1653 2.1653 9.9043 9.2094 9.2094 3.5211 2.8300 2.8300
C7 3.9537 5.1482 2.5746 6.4908 1.5404 7.7230 9.0498 1.5384 10.2907 4.2382 4.2382 5.2640 5.2640 2.7997 2.7997 6.6674 6.6674 2.1674 2.1674 7.8021 7.8021 1.0992 1.0992 9.1742 9.1742 2.1904 2.1845 2.1845 11.2061 10.3890 10.3890
C8 5.1482 3.9537 6.4908 2.5746 7.7230 1.5404 9.0498 10.2907 1.5384 5.2640 5.2640 4.2382 4.2382 6.6674 6.6674 2.7997 2.7997 7.8021 7.8021 2.1674 2.1674 9.1742 9.1742 1.0992 1.0992 11.2061 10.3890 10.3890 2.1904 2.1845 2.1845
C9 5.1425 6.4851 3.9480 7.7161 2.5677 9.0438 1.5384 10.2907 11.6031 5.2586 5.2586 6.6623 6.6623 4.2335 4.2335 7.7934 7.7934 2.7910 2.7910 9.1731 9.1731 2.1695 2.1695 10.3457 10.3457 1.0955 1.0965 1.0965 12.4716 11.7416 11.7416
C10 6.4851 5.1425 7.7161 3.9480 9.0438 2.5677 10.2907 1.5384 11.6031 6.6623 6.6623 5.2586 5.2586 7.7934 7.7934 4.2335 4.2335 9.1731 9.1731 2.7910 2.7910 10.3457 10.3457 2.1695 2.1695 12.4716 11.7416 11.7416 1.0955 1.0965 1.0965
H11 1.1003 2.1678 2.1679 2.7989 2.8006 4.2366 4.2382 5.2640 5.2586 6.6623 1.7616 2.5187 3.0736 3.0735 2.5187 3.1182 2.5730 2.5764 3.1210 4.4276 4.7651 4.7625 4.4252 5.4375 5.1446 6.2379 5.1829 5.4756 7.4321 6.8187 7.0437
H12 1.1003 2.1678 2.1679 2.7989 2.8006 4.2366 4.2382 5.2640 5.2586 6.6623 1.7616 3.0736 2.5187 2.5187 3.0735 2.5730 3.1182 3.1210 2.5764 4.7651 4.4276 4.4252 4.7625 5.1446 5.4375 6.2379 5.4756 5.1829 7.4321 7.0437 6.8187
H13 2.1678 1.1003 2.7989 2.1679 4.2366 2.8006 5.2640 4.2382 6.6623 5.2586 2.5187 3.0736 1.7616 3.1182 2.5730 3.0735 2.5187 4.4276 4.7651 2.5764 3.1210 5.4375 5.1446 4.7625 4.4252 7.4321 6.8187 7.0437 6.2379 5.1829 5.4756
H14 2.1678 1.1003 2.7989 2.1679 4.2366 2.8006 5.2640 4.2382 6.6623 5.2586 3.0736 2.5187 1.7616 2.5730 3.1182 2.5187 3.0735 4.7651 4.4276 3.1210 2.5764 5.1446 5.4375 4.4252 4.7625 7.4321 7.0437 6.8187 6.2379 5.4756 5.1829
H15 2.1675 2.7984 1.1003 4.2358 2.1675 5.2644 2.7997 6.6674 4.2335 7.7934 3.0735 2.5187 3.1182 2.5730 1.7615 4.4253 4.7630 3.0738 2.5190 5.4423 5.1493 2.5716 3.1165 6.7864 7.0111 4.9145 4.7899 4.4523 8.7530 7.9545 7.7559
H16 2.1675 2.7984 1.1003 4.2358 2.1675 5.2644 2.7997 6.6674 4.2335 7.7934 2.5187 3.0735 2.5730 3.1182 1.7615 4.7630 4.4253 2.5190 3.0738 5.1493 5.4423 3.1165 2.5716 7.0111 6.7864 4.9145 4.4523 4.7899 8.7530 7.7559 7.9545
H17 2.7984 2.1675 4.2358 1.1003 5.2644 2.1675 6.6674 2.7997 7.7934 4.2335 3.1182 2.5730 3.0735 2.5187 4.4253 4.7630 1.7615 5.4423 5.1493 3.0738 2.5190 6.7864 7.0111 2.5716 3.1165 8.7530 7.9545 7.7559 4.9145 4.7899 4.4523
H18 2.7984 2.1675 4.2358 1.1003 5.2644 2.1675 6.6674 2.7997 7.7934 4.2335 2.5730 3.1182 2.5187 3.0735 4.7630 4.4253 1.7615 5.1493 5.4423 2.5190 3.0738 7.0111 6.7864 3.1165 2.5716 8.7530 7.7559 7.9545 4.9145 4.4523 4.7899
H19 2.8010 4.2381 2.1681 5.2659 1.1004 6.6692 2.1674 7.8021 2.7910 9.1731 2.5764 3.1210 4.4276 4.7651 3.0738 2.5190 5.4423 5.1493 1.7614 6.7925 7.0172 3.0712 2.5165 7.9191 7.7210 3.7974 2.6065 3.1486 9.9812 9.2984 9.4647
H20 2.8010 4.2381 2.1681 5.2659 1.1004 6.6692 2.1674 7.8021 2.7910 9.1731 3.1210 2.5764 4.7651 4.4276 2.5190 3.0738 5.1493 5.4423 1.7614 7.0172 6.7925 2.5165 3.0712 7.7210 7.9191 3.7974 3.1486 2.6065 9.9812 9.4647 9.2984
H21 4.2381 2.8010 5.2659 2.1681 6.6692 1.1004 7.8021 2.1674 9.1731 2.7910 4.4276 4.7651 2.5764 3.1210 5.4423 5.1493 3.0738 2.5190 6.7925 7.0172 1.7614 7.9191 7.7210 3.0712 2.5165 9.9812 9.2984 9.4647 3.7974 2.6065 3.1486
H22 4.2381 2.8010 5.2659 2.1681 6.6692 1.1004 7.8021 2.1674 9.1731 2.7910 4.7651 4.4276 3.1210 2.5764 5.1493 5.4423 2.5190 3.0738 7.0172 6.7925 1.7614 7.7210 7.9191 2.5165 3.0712 9.9812 9.4647 9.2984 3.7974 3.1486 2.6065
H23 4.2346 5.2611 2.7968 6.6643 2.1653 7.7977 1.0992 9.1742 2.1695 10.3457 4.7625 4.4252 5.4375 5.1446 2.5716 3.1165 6.7864 7.0111 3.0712 2.5165 7.9191 7.7210 1.7596 9.2603 9.4260 2.5133 3.0856 2.5307 11.2930 10.4773 10.3275
H24 4.2346 5.2611 2.7968 6.6643 2.1653 7.7977 1.0992 9.1742 2.1695 10.3457 4.4252 4.7625 5.1446 5.4375 3.1165 2.5716 7.0111 6.7864 2.5165 3.0712 7.7210 7.9191 1.7596 9.4260 9.2603 2.5133 2.5307 3.0856 11.2930 10.3275 10.4773
H25 5.2611 4.2346 6.6643 2.7968 7.7977 2.1653 9.1742 1.0992 10.3457 2.1695 5.4375 5.1446 4.7625 4.4252 6.7864 7.0111 2.5716 3.1165 7.9191 7.7210 3.0712 2.5165 9.2603 9.4260 1.7596 11.2930 10.4773 10.3275 2.5133 3.0856 2.5307
H26 5.2611 4.2346 6.6643 2.7968 7.7977 2.1653 9.1742 1.0992 10.3457 2.1695 5.1446 5.4375 4.4252 4.7625 7.0111 6.7864 3.1165 2.5716 7.7210 7.9191 2.5165 3.0712 9.4260 9.2603 1.7596 11.2930 10.3275 10.4773 2.5133 2.5307 3.0856
H27 6.0725 7.3304 4.7586 8.6366 3.5211 9.9043 2.1904 11.2061 1.0955 12.4716 6.2379 6.2379 7.4321 7.4321 4.9145 4.9145 8.7530 8.7530 3.7974 3.7974 9.9812 9.9812 2.5133 2.5133 11.2930 11.2930 1.7721 1.7721 13.3734 12.5713 12.5713
H28 5.2977 6.6988 4.2657 7.8337 2.8300 9.2094 2.1845 10.3890 1.0965 11.7416 5.1829 5.4756 6.8187 7.0437 4.7899 4.4523 7.9545 7.7559 2.6065 3.1486 9.2984 9.4647 3.0856 2.5307 10.4773 10.3275 1.7721 1.7712 12.5713 11.8478 11.9794
H29 5.2977 6.6988 4.2657 7.8337 2.8300 9.2094 2.1845 10.3890 1.0965 11.7416 5.4756 5.1829 7.0437 6.8187 4.4523 4.7899 7.7559 7.9545 3.1486 2.6065 9.4647 9.2984 2.5307 3.0856 10.3275 10.4773 1.7721 1.7712 12.5713 11.9794 11.8478
H30 7.3304 6.0725 8.6366 4.7586 9.9043 3.5211 11.2061 2.1904 12.4716 1.0955 7.4321 7.4321 6.2379 6.2379 8.7530 8.7530 4.9145 4.9145 9.9812 9.9812 3.7974 3.7974 11.2930 11.2930 2.5133 2.5133 13.3734 12.5713 12.5713 1.7721 1.7721
H31 6.6988 5.2977 7.8337 4.2657 9.2094 2.8300 10.3890 2.1845 11.7416 1.0965 6.8187 7.0437 5.1829 5.4756 7.9545 7.7559 4.7899 4.4523 9.2984 9.4647 2.6065 3.1486 10.4773 10.3275 3.0856 2.5307 12.5713 11.8478 11.9794 1.7721 1.7712
H32 6.6988 5.2977 7.8337 4.2657 9.2094 2.8300 10.3890 2.1845 11.7416 1.0965 7.0437 6.8187 5.4756 5.1829 7.7559 7.9545 4.4523 4.7899 9.4647 9.2984 3.1486 2.6065 10.3275 10.4773 2.5307 3.0856 12.5713 11.9794 11.8478 1.7721 1.7712
Maximum atom distance is 13.3734Å between atoms H27 and H30.
picture of Decane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.326 C1 C3 C5 113.414
C2 C1 C3 113.326 C2 C4 C6 113.414
C3 C5 C7 113.389 C4 C6 C8 113.389
C5 C7 C9 113.018 C6 C8 C10 113.018
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.226 C1 C2 H14 109.226
C1 C3 H15 109.206 C1 C3 H16 109.206
C2 C1 H11 109.226 C2 C1 H12 109.226
C2 C4 H17 109.206 C2 C4 H18 109.206
C3 C1 H11 109.234 C3 C1 H12 109.234
C3 C5 H19 109.259 C3 C5 H20 109.259
C4 C2 H13 109.234 C4 C2 H14 109.234
C4 C6 H21 109.259 C4 C6 H22 109.259
C5 C3 H15 109.215 C5 C3 H16 109.215
C5 C7 H23 109.086 C5 C7 H24 109.086
C6 C4 H17 109.215 C6 C4 H18 109.215
C6 C8 H25 109.086 C6 C8 H26 109.086
C7 C5 H19 109.180 C7 C5 H20 109.180
C7 C9 H27 111.415 C7 C9 H28 110.886
C7 C9 H29 110.886 C8 C6 H21 109.180
C8 C6 H22 109.180 C8 C10 H30 111.415
C8 C10 H31 110.886 C8 C10 H32 110.886
C9 C7 H23 109.549 C9 C7 H24 109.549
C10 C8 H25 109.549 C10 C8 H26 109.549
H11 C1 H12 106.358 H13 C2 H14 106.358
H15 C3 H16 106.343 H17 C4 H18 106.343
H19 C5 H20 106.332 H21 C6 H22 106.332
H23 C7 H24 106.332 H25 C8 H26 106.332
H27 C9 H28 107.885 H27 C9 H29 107.885
H28 C9 H29 107.731 H30 C10 H31 107.885
H30 C10 H32 107.885 H31 C10 H32 107.731

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