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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

PBEPBE/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0024 0.7708 0.0000   0.6530 -0.4095 0.0000
C2 -0.0024 -0.7708 0.0000   -0.6530 0.4095 0.0000
C3 -1.4106 1.3868 0.0000   0.4195 -1.9331 0.0000
C4 1.4106 -1.3868 0.0000   -0.4195 1.9331 0.0000
C5 -1.4106 2.9281 0.0000   1.7228 -2.7561 0.0000
C6 1.4106 -2.9281 0.0000   -1.7228 2.7561 0.0000
C7 -2.8249 3.5421 0.0000   1.4868 -4.2797 0.0000
C8 2.8249 -3.5421 0.0000   -1.4868 4.2797 0.0000
C9 -2.8146 5.0809 0.0000   2.7934 -5.0926 0.0000
C10 2.8146 -5.0809 0.0000   -2.7934 5.0926 0.0000
H11 0.5608 1.1350 0.8869   1.2590 -0.1318 0.8869
H12 0.5608 1.1350 -0.8869   1.2590 -0.1318 -0.8869
H13 -0.5608 -1.1350 0.8869   -1.2590 0.1318 0.8869
H14 -0.5608 -1.1350 -0.8869   -1.2590 0.1318 -0.8869
H15 -1.9685 1.0214 -0.8868   -0.1873 -2.2098 -0.8868
H16 -1.9685 1.0214 0.8868   -0.1873 -2.2098 0.8868
H17 1.9685 -1.0214 -0.8868   0.1873 2.2098 -0.8868
H18 1.9685 -1.0214 0.8868   0.1873 2.2098 0.8868
H19 -0.8535 3.2949 0.8868   2.3303 -2.4809 0.8868
H20 -0.8535 3.2949 -0.8868   2.3303 -2.4809 -0.8868
H21 0.8535 -3.2949 0.8868   -2.3303 2.4809 0.8868
H22 0.8535 -3.2949 -0.8868   -2.3303 2.4809 -0.8868
H23 -3.3801 3.1738 -0.8859   0.8789 -4.5525 -0.8859
H24 -3.3801 3.1738 0.8859   0.8789 -4.5525 0.8859
H25 3.3801 -3.1738 -0.8859   -0.8789 4.5525 -0.8859
H26 3.3801 -3.1738 0.8859   -0.8789 4.5525 0.8859
H27 -3.8383 5.4941 0.0000   2.5962 -6.1788 0.0000
H28 -2.2922 5.4732 0.8916   3.4040 -4.8603 0.8916
H29 -2.2922 5.4732 -0.8916   3.4040 -4.8603 -0.8916
H30 3.8383 -5.4941 0.0000   -2.5962 6.1788 0.0000
H31 2.2922 -5.4732 0.8916   -3.4040 4.8603 0.8916
H32 2.2922 -5.4732 -0.8916   -3.4040 4.8603 -0.8916
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 1.5415 1.5415 2.5764 2.5789 3.9579 3.9591 5.1543 5.1491 6.4923 1.1095 1.1095 2.1761 2.1761 2.1757 2.1757 2.8042 2.8042 2.8090 2.8090 4.2474 4.2474 4.2427 4.2427 5.2681 5.2681 6.0878 5.3078 5.3078 7.3459 6.7100 6.7100
C2 1.5415 2.5764 1.5415 3.9579 2.5789 5.1543 3.9591 6.4923 5.1491 2.1761 2.1761 1.1095 1.1095 2.8042 2.8042 2.1757 2.1757 4.2474 4.2474 2.8090 2.8090 5.2681 5.2681 4.2427 4.2427 7.3459 6.7100 6.7100 6.0878 5.3078 5.3078
C3 1.5415 2.5764 3.9563 1.5413 5.1554 2.5779 6.4988 3.9519 7.7255 2.1763 2.1763 2.8050 2.8050 1.1096 1.1096 4.2432 4.2432 2.1766 2.1766 5.2756 5.2756 2.8030 2.8030 6.6734 6.6734 4.7711 4.2744 4.2744 8.6544 7.8463 7.8463
C4 2.5764 1.5415 3.9563 5.1554 1.5413 6.4988 2.5779 7.7255 3.9519 2.8050 2.8050 2.1763 2.1763 4.2432 4.2432 1.1096 1.1096 5.2756 5.2756 2.1766 2.1766 6.6734 6.6734 2.8030 2.8030 8.6544 7.8463 7.8463 4.7711 4.2744 4.2744
C5 2.5789 3.9579 1.5413 5.1554 6.5004 1.5418 7.7333 2.5701 9.0552 2.8086 2.8086 4.2447 4.2447 2.1756 2.1756 5.2729 5.2729 1.1096 1.1096 6.6813 6.6813 2.1735 2.1735 7.8083 7.8083 3.5324 2.8371 2.8371 9.9240 9.2243 9.2243
C6 3.9579 2.5789 5.1554 1.5413 6.5004 7.7333 1.5418 9.0552 2.5701 4.2447 4.2447 2.8086 2.8086 5.2729 5.2729 2.1756 2.1756 6.6813 6.6813 1.1096 1.1096 7.8083 7.8083 2.1735 2.1735 9.9240 9.2243 9.2243 3.5324 2.8371 2.8371
C7 3.9591 5.1543 2.5779 6.4988 1.5418 7.7333 9.0613 1.5388 10.3034 4.2478 4.2478 5.2714 5.2714 2.8060 2.8060 6.6775 6.6775 2.1758 2.1758 7.8142 7.8142 1.1085 1.1085 9.1864 9.1864 2.1994 2.1926 2.1926 11.2273 10.4046 10.4046
C8 5.1543 3.9591 6.4988 2.5779 7.7333 1.5418 9.0613 10.3034 1.5388 5.2714 5.2714 4.2478 4.2478 6.6775 6.6775 2.8060 2.8060 7.8142 7.8142 2.1758 2.1758 9.1864 9.1864 1.1085 1.1085 11.2273 10.4046 10.4046 2.1994 2.1926 2.1926
C9 5.1491 6.4923 3.9519 7.7255 2.5701 9.0552 1.5388 10.3034 11.6168 5.2679 5.2679 6.6711 6.6711 4.2405 4.2405 7.8040 7.8040 2.7968 2.7968 9.1867 9.1867 2.1776 2.1776 10.3585 10.3585 1.1040 1.1053 1.1053 12.4937 11.7585 11.7585
C10 6.4923 5.1491 7.7255 3.9519 9.0552 2.5701 10.3034 1.5388 11.6168 6.6711 6.6711 5.2679 5.2679 7.8040 7.8040 4.2405 4.2405 9.1867 9.1867 2.7968 2.7968 10.3585 10.3585 2.1776 2.1776 12.4937 11.7585 11.7585 1.1040 1.1053 1.1053
H11 1.1095 2.1761 2.1763 2.8050 2.8086 4.2447 4.2478 5.2714 5.2679 6.6711 1.7738 2.5319 3.0914 3.0913 2.5318 3.1269 2.5752 2.5818 3.1324 4.4395 4.7807 4.7781 4.4370 5.4458 5.1492 6.2562 5.1923 5.4884 7.4480 6.8312 7.0589
H12 1.1095 2.1761 2.1763 2.8050 2.8086 4.2447 4.2478 5.2714 5.2679 6.6711 1.7738 3.0914 2.5319 2.5318 3.0913 2.5752 3.1269 3.1324 2.5818 4.7807 4.4395 4.4370 4.7781 5.1492 5.4458 6.2562 5.4884 5.1923 7.4480 7.0589 6.8312
H13 2.1761 1.1095 2.8050 2.1763 4.2447 2.8086 5.2714 4.2478 6.6711 5.2679 2.5319 3.0914 1.7738 3.1269 2.5752 3.0913 2.5318 4.4395 4.7807 2.5818 3.1324 5.4458 5.1492 4.7781 4.4370 7.4480 6.8312 7.0589 6.2562 5.1923 5.4884
H14 2.1761 1.1095 2.8050 2.1763 4.2447 2.8086 5.2714 4.2478 6.6711 5.2679 3.0914 2.5319 1.7738 2.5752 3.1269 2.5318 3.0913 4.7807 4.4395 3.1324 2.5818 5.1492 5.4458 4.4370 4.7781 7.4480 7.0589 6.8312 6.2562 5.4884 5.1923
H15 2.1757 2.8042 1.1096 4.2432 2.1756 5.2729 2.8060 6.6775 4.2405 7.8040 3.0913 2.5318 3.1269 2.5752 1.7736 4.4355 4.7769 3.0915 2.5322 5.4535 5.1570 2.5739 3.1253 6.7976 7.0249 4.9282 4.8047 4.4635 8.7725 7.9684 7.7675
H16 2.1757 2.8042 1.1096 4.2432 2.1756 5.2729 2.8060 6.6775 4.2405 7.8040 2.5318 3.0913 2.5752 3.1269 1.7736 4.7769 4.4355 2.5322 3.0915 5.1570 5.4535 3.1253 2.5739 7.0249 6.7976 4.9282 4.4635 4.8047 8.7725 7.7675 7.9684
H17 2.8042 2.1757 4.2432 1.1096 5.2729 2.1756 6.6775 2.8060 7.8040 4.2405 3.1269 2.5752 3.0913 2.5318 4.4355 4.7769 1.7736 5.4535 5.1570 3.0915 2.5322 6.7976 7.0249 2.5739 3.1253 8.7725 7.9684 7.7675 4.9282 4.8047 4.4635
H18 2.8042 2.1757 4.2432 1.1096 5.2729 2.1756 6.6775 2.8060 7.8040 4.2405 2.5752 3.1269 2.5318 3.0913 4.7769 4.4355 1.7736 5.1570 5.4535 2.5322 3.0915 7.0249 6.7976 3.1253 2.5739 8.7725 7.7675 7.9684 4.9282 4.4635 4.8047
H19 2.8090 4.2474 2.1766 5.2756 1.1096 6.6813 2.1758 7.8142 2.7968 9.1867 2.5818 3.1324 4.4395 4.7807 3.0915 2.5322 5.4535 5.1570 1.7736 6.8074 7.0346 3.0888 2.5295 7.9316 7.7310 3.8120 2.6105 3.1587 10.0023 9.3153 9.4836
H20 2.8090 4.2474 2.1766 5.2756 1.1096 6.6813 2.1758 7.8142 2.7968 9.1867 3.1324 2.5818 4.7807 4.4395 2.5322 3.0915 5.1570 5.4535 1.7736 7.0346 6.8074 2.5295 3.0888 7.7310 7.9316 3.8120 3.1587 2.6105 10.0023 9.4836 9.3153
H21 4.2474 2.8090 5.2756 2.1766 6.6813 1.1096 7.8142 2.1758 9.1867 2.7968 4.4395 4.7807 2.5818 3.1324 5.4535 5.1570 3.0915 2.5322 6.8074 7.0346 1.7736 7.9316 7.7310 3.0888 2.5295 10.0023 9.3153 9.4836 3.8120 2.6105 3.1587
H22 4.2474 2.8090 5.2756 2.1766 6.6813 1.1096 7.8142 2.1758 9.1867 2.7968 4.7807 4.4395 3.1324 2.5818 5.1570 5.4535 2.5322 3.0915 7.0346 6.8074 1.7736 7.7310 7.9316 2.5295 3.0888 10.0023 9.4836 9.3153 3.8120 3.1587 2.6105
H23 4.2427 5.2681 2.8030 6.6734 2.1735 7.8083 1.1085 9.1864 2.1776 10.3585 4.7781 4.4370 5.4458 5.1492 2.5739 3.1253 6.7976 7.0249 3.0888 2.5295 7.9316 7.7310 1.7719 9.2732 9.4409 2.5256 3.1033 2.5438 11.3147 10.4931 10.3414
H24 4.2427 5.2681 2.8030 6.6734 2.1735 7.8083 1.1085 9.1864 2.1776 10.3585 4.4370 4.7781 5.1492 5.4458 3.1253 2.5739 7.0249 6.7976 2.5295 3.0888 7.7310 7.9316 1.7719 9.4409 9.2732 2.5256 2.5438 3.1033 11.3147 10.3414 10.4931
H25 5.2681 4.2427 6.6734 2.8030 7.8083 2.1735 9.1864 1.1085 10.3585 2.1776 5.4458 5.1492 4.7781 4.4370 6.7976 7.0249 2.5739 3.1253 7.9316 7.7310 3.0888 2.5295 9.2732 9.4409 1.7719 11.3147 10.4931 10.3414 2.5256 3.1033 2.5438
H26 5.2681 4.2427 6.6734 2.8030 7.8083 2.1735 9.1864 1.1085 10.3585 2.1776 5.1492 5.4458 4.4370 4.7781 7.0249 6.7976 3.1253 2.5739 7.7310 7.9316 2.5295 3.0888 9.4409 9.2732 1.7719 11.3147 10.3414 10.4931 2.5256 2.5438 3.1033
H27 6.0878 7.3459 4.7711 8.6544 3.5324 9.9240 2.1994 11.2273 1.1040 12.4937 6.2562 6.2562 7.4480 7.4480 4.9282 4.9282 8.7725 8.7725 3.8120 3.8120 10.0023 10.0023 2.5256 2.5256 11.3147 11.3147 1.7849 1.7849 13.4041 12.5960 12.5960
H28 5.3078 6.7100 4.2744 7.8463 2.8371 9.2243 2.1926 10.4046 1.1053 11.7585 5.1923 5.4884 6.8312 7.0589 4.8047 4.4635 7.9684 7.7675 2.6105 3.1587 9.3153 9.4836 3.1033 2.5438 10.4931 10.3414 1.7849 1.7831 12.5960 11.8676 12.0008
H29 5.3078 6.7100 4.2744 7.8463 2.8371 9.2243 2.1926 10.4046 1.1053 11.7585 5.4884 5.1923 7.0589 6.8312 4.4635 4.8047 7.7675 7.9684 3.1587 2.6105 9.4836 9.3153 2.5438 3.1033 10.3414 10.4931 1.7849 1.7831 12.5960 12.0008 11.8676
H30 7.3459 6.0878 8.6544 4.7711 9.9240 3.5324 11.2273 2.1994 12.4937 1.1040 7.4480 7.4480 6.2562 6.2562 8.7725 8.7725 4.9282 4.9282 10.0023 10.0023 3.8120 3.8120 11.3147 11.3147 2.5256 2.5256 13.4041 12.5960 12.5960 1.7849 1.7849
H31 6.7100 5.3078 7.8463 4.2744 9.2243 2.8371 10.4046 2.1926 11.7585 1.1053 6.8312 7.0589 5.1923 5.4884 7.9684 7.7675 4.8047 4.4635 9.3153 9.4836 2.6105 3.1587 10.4931 10.3414 3.1033 2.5438 12.5960 11.8676 12.0008 1.7849 1.7831
H32 6.7100 5.3078 7.8463 4.2744 9.2243 2.8371 10.4046 2.1926 11.7585 1.1053 7.0589 6.8312 5.4884 5.1923 7.7675 7.9684 4.4635 4.8047 9.4836 9.3153 3.1587 2.6105 10.3414 10.4931 2.5438 3.1033 12.5960 12.0008 11.8676 1.7849 1.7831
Maximum atom distance is 13.4041Å 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 113.376 C1 C3 C5 113.557
C2 C1 C3 113.376 C2 C4 C6 113.557
C3 C5 C7 113.466 C4 C6 C8 113.466
C5 C7 C9 113.081 C6 C8 C10 113.081
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.259 C1 C2 H14 109.259
C1 C3 H15 109.226 C1 C3 H16 109.226
C2 C1 H11 109.259 C2 C1 H12 109.259
C2 C4 H17 109.226 C2 C4 H18 109.226
C3 C1 H11 109.275 C3 C1 H12 109.275
C3 C5 H19 109.301 C3 C5 H20 109.301
C4 C2 H13 109.275 C4 C2 H14 109.275
C4 C6 H21 109.301 C4 C6 H22 109.301
C5 C3 H15 109.226 C5 C3 H16 109.226
C5 C7 H23 109.093 C5 C7 H24 109.093
C6 C4 H17 109.226 C6 C4 H18 109.226
C6 C8 H25 109.093 C6 C8 H26 109.093
C7 C5 H19 109.201 C7 C5 H20 109.201
C7 C9 H27 111.593 C7 C9 H28 110.981
C7 C9 H29 110.981 C8 C6 H21 109.201
C8 C6 H22 109.201 C8 C10 H30 111.593
C8 C10 H31 110.981 C8 C10 H32 110.981
C9 C7 H23 109.611 C9 C7 H24 109.611
C10 C8 H25 109.611 C10 C8 H26 109.611
H11 C1 H12 106.142 H13 C2 H14 106.142
H15 C3 H16 106.110 H17 C4 H18 106.110
H19 C5 H20 106.107 H21 C6 H22 106.107
H23 C7 H24 106.110 H25 C8 H26 106.110
H27 C9 H28 107.786 H27 C9 H29 107.786
H28 C9 H29 107.539 H30 C10 H31 107.786
H30 C10 H32 107.786 H31 C10 H32 107.539

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