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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

HF/CEP-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0004 0.7731 0.0000   0.6549 -0.4108 0.0000
C2 0.0004 -0.7731 0.0000   -0.6549 0.4108 0.0000
C3 -1.4230 1.3788 0.0000   0.4127 -1.9379 0.0000
C4 1.4230 -1.3788 0.0000   -0.4127 1.9379 0.0000
C5 -1.4230 2.9248 0.0000   1.7228 -2.7589 0.0000
C6 1.4230 -2.9248 0.0000   -1.7228 2.7589 0.0000
C7 -2.8445 3.5333 0.0000   1.4837 -4.2865 0.0000
C8 2.8445 -3.5333 0.0000   -1.4837 4.2865 0.0000
C9 -2.8298 5.0787 0.0000   2.8011 -5.0946 0.0000
C10 2.8298 -5.0787 0.0000   -2.8011 5.0946 0.0000
H11 0.5452 1.1339 0.8760   1.2503 -0.1401 0.8760
H12 0.5452 1.1339 -0.8760   1.2503 -0.1401 -0.8760
H13 -0.5452 -1.1339 0.8760   -1.2503 0.1401 0.8760
H14 -0.5452 -1.1339 -0.8760   -1.2503 0.1401 -0.8760
H15 -1.9687 1.0181 -0.8761   -0.1826 -2.2088 -0.8761
H16 -1.9687 1.0181 0.8761   -0.1826 -2.2088 0.8761
H17 1.9687 -1.0181 -0.8761   0.1826 2.2088 -0.8761
H18 1.9687 -1.0181 0.8761   0.1826 2.2088 0.8761
H19 -0.8774 3.2862 0.8760   2.3188 -2.4884 0.8760
H20 -0.8774 3.2862 -0.8760   2.3188 -2.4884 -0.8760
H21 0.8774 -3.2862 0.8760   -2.3188 2.4884 0.8760
H22 0.8774 -3.2862 -0.8760   -2.3188 2.4884 -0.8760
H23 -3.3907 3.1749 -0.8758   0.8900 -4.5590 -0.8758
H24 -3.3907 3.1749 0.8758   0.8900 -4.5590 0.8758
H25 3.3907 -3.1749 -0.8758   -0.8900 4.5590 -0.8758
H26 3.3907 -3.1749 0.8758   -0.8900 4.5590 0.8758
H27 -3.8419 5.4855 0.0000   2.6083 -6.1683 0.0000
H28 -2.3139 5.4640 0.8818   3.4015 -4.8621 0.8818
H29 -2.3139 5.4640 -0.8818   3.4015 -4.8621 -0.8818
H30 3.8419 -5.4855 0.0000   -2.6083 6.1683 0.0000
H31 2.3139 -5.4640 0.8818   -3.4015 4.8621 0.8818
H32 2.3139 -5.4640 -0.8818   -3.4015 4.8621 -0.8818
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 1.5461 1.5462 2.5800 2.5795 3.9623 3.9633 5.1612 5.1521 6.5002 1.0933 1.0933 2.1681 2.1681 2.1684 2.1684 2.8023 2.8023 2.8023 2.8023 4.2445 4.2445 4.2462 4.2462 5.2776 5.2776 6.0799 5.3043 5.3043 7.3439 6.7108 6.7108
C2 1.5461 2.5800 1.5462 3.9623 2.5795 5.1612 3.9633 6.5002 5.1521 2.1681 2.1681 1.0933 1.0933 2.8023 2.8023 2.1684 2.1684 4.2445 4.2445 2.8023 2.8023 5.2776 5.2776 4.2462 4.2462 7.3439 6.7108 6.7108 6.0799 5.3043 5.3043
C3 1.5462 2.5800 3.9628 1.5460 5.1595 2.5812 6.5069 3.9584 7.7321 2.1682 2.1682 2.8021 2.8021 1.0933 1.0933 4.2445 4.2445 2.1687 2.1687 5.2746 5.2746 2.8044 2.8044 6.6839 6.6839 4.7662 4.2733 4.2733 8.6509 7.8464 7.8464
C4 2.5800 1.5462 3.9628 5.1595 1.5460 6.5069 2.5812 7.7321 3.9584 2.8021 2.8021 2.1682 2.1682 4.2445 4.2445 1.0933 1.0933 5.2746 5.2746 2.1687 2.1687 6.6839 6.6839 2.8044 2.8044 8.6509 7.8464 7.8464 4.7662 4.2733 4.2733
C5 2.5795 3.9623 1.5460 5.1595 6.5052 1.5462 7.7407 2.5726 9.0632 2.8015 2.8015 4.2440 4.2440 2.1681 2.1681 5.2743 5.2743 1.0935 1.0935 6.6810 6.6810 2.1682 2.1682 7.8195 7.8195 3.5225 2.8318 2.8318 9.9223 9.2258 9.2258
C6 3.9623 2.5795 5.1595 1.5460 6.5052 7.7407 1.5462 9.0632 2.5726 4.2440 4.2440 2.8015 2.8015 5.2743 5.2743 2.1681 2.1681 6.6810 6.6810 1.0935 1.0935 7.8195 7.8195 2.1682 2.1682 9.9223 9.2258 9.2258 3.5225 2.8318 2.8318
C7 3.9633 5.1612 2.5812 6.5069 1.5462 7.7407 9.0720 1.5455 10.3133 4.2443 4.2443 5.2761 5.2761 2.8036 2.8036 6.6820 6.6820 2.1674 2.1674 7.8183 7.8183 1.0926 1.0926 9.2002 9.2002 2.1923 2.1879 2.1879 11.2270 10.4086 10.4086
C8 5.1612 3.9633 6.5069 2.5812 7.7407 1.5462 9.0720 10.3133 1.5455 5.2761 5.2761 4.2443 4.2443 6.6820 6.6820 2.8036 2.8036 7.8183 7.8183 2.1674 2.1674 9.2002 9.2002 1.0926 1.0926 11.2270 10.4086 10.4086 2.1923 2.1879 2.1879
C9 5.1521 6.5002 3.9584 7.7321 2.5726 9.0632 1.5455 10.3133 11.6277 5.2649 5.2649 6.6771 6.6771 4.2423 4.2423 7.8079 7.8079 2.7914 2.7914 9.1914 9.1914 2.1694 2.1694 10.3722 10.3722 1.0909 1.0918 1.0918 12.4945 11.7637 11.7637
C10 6.5002 5.1521 7.7321 3.9584 9.0632 2.5726 10.3133 1.5455 11.6277 6.6771 6.6771 5.2649 5.2649 7.8079 7.8079 4.2423 4.2423 9.1914 9.1914 2.7914 2.7914 10.3722 10.3722 2.1694 2.1694 12.4945 11.7637 11.7637 1.0909 1.0918 1.0918
H11 1.0933 2.1681 2.1682 2.8021 2.8015 4.2440 4.2443 5.2761 5.2649 6.6771 1.7520 2.5163 3.0662 3.0664 2.5165 3.1189 2.5803 2.5799 3.1186 4.4326 4.7663 4.7671 4.4336 5.4527 5.1636 6.2410 5.1889 5.4785 7.4467 6.8309 7.0535
H12 1.0933 2.1681 2.1682 2.8021 2.8015 4.2440 4.2443 5.2761 5.2649 6.6771 1.7520 3.0662 2.5163 2.5165 3.0664 2.5803 3.1189 3.1186 2.5799 4.7663 4.4326 4.4336 4.7671 5.1636 5.4527 6.2410 5.4785 5.1889 7.4467 7.0535 6.8309
H13 2.1681 1.0933 2.8021 2.1682 4.2440 2.8015 5.2761 4.2443 6.6771 5.2649 2.5163 3.0662 1.7520 3.1189 2.5803 3.0664 2.5165 4.4326 4.7663 2.5799 3.1186 5.4527 5.1636 4.7671 4.4336 7.4467 6.8309 7.0535 6.2410 5.1889 5.4785
H14 2.1681 1.0933 2.8021 2.1682 4.2440 2.8015 5.2761 4.2443 6.6771 5.2649 3.0662 2.5163 1.7520 2.5803 3.1189 2.5165 3.0664 4.7663 4.4326 3.1186 2.5799 5.1636 5.4527 4.4336 4.7671 7.4467 7.0535 6.8309 6.2410 5.4785 5.1889
H15 2.1684 2.8023 1.0933 4.2445 2.1681 5.2743 2.8036 6.6820 4.2423 7.8079 3.0664 2.5165 3.1189 2.5803 1.7521 4.4327 4.7665 3.0667 2.5169 5.4496 5.1602 2.5834 3.1213 6.8047 7.0266 4.9228 4.7933 4.4593 8.7651 7.9655 7.7691
H16 2.1684 2.8023 1.0933 4.2445 2.1681 5.2743 2.8036 6.6820 4.2423 7.8079 2.5165 3.0664 2.5803 3.1189 1.7521 4.7665 4.4327 2.5169 3.0667 5.1602 5.4496 3.1213 2.5834 7.0266 6.8047 4.9228 4.4593 4.7933 8.7651 7.7691 7.9655
H17 2.8023 2.1684 4.2445 1.0933 5.2743 2.1681 6.6820 2.8036 7.8079 4.2423 3.1189 2.5803 3.0664 2.5165 4.4327 4.7665 1.7521 5.4496 5.1602 3.0667 2.5169 6.8047 7.0266 2.5834 3.1213 8.7651 7.9655 7.7691 4.9228 4.7933 4.4593
H18 2.8023 2.1684 4.2445 1.0933 5.2743 2.1681 6.6820 2.8036 7.8079 4.2423 2.5803 3.1189 2.5165 3.0664 4.7665 4.4327 1.7521 5.1602 5.4496 2.5169 3.0667 7.0266 6.8047 3.1213 2.5834 8.7651 7.7691 7.9655 4.9228 4.4593 4.7933
H19 2.8023 4.2445 2.1687 5.2746 1.0935 6.6810 2.1674 7.8183 2.7914 9.1914 2.5799 3.1186 4.4326 4.7663 3.0667 2.5169 5.4496 5.1602 1.7520 6.8027 7.0247 3.0656 2.5157 7.9393 7.7436 3.7937 2.6089 3.1458 9.9991 9.3141 9.4785
H20 2.8023 4.2445 2.1687 5.2746 1.0935 6.6810 2.1674 7.8183 2.7914 9.1914 3.1186 2.5799 4.7663 4.4326 2.5169 3.0667 5.1602 5.4496 1.7520 7.0247 6.8027 2.5157 3.0656 7.7436 7.9393 3.7937 3.1458 2.6089 9.9991 9.4785 9.3141
H21 4.2445 2.8023 5.2746 2.1687 6.6810 1.0935 7.8183 2.1674 9.1914 2.7914 4.4326 4.7663 2.5799 3.1186 5.4496 5.1602 3.0667 2.5169 6.8027 7.0247 1.7520 7.9393 7.7436 3.0656 2.5157 9.9991 9.3141 9.4785 3.7937 2.6089 3.1458
H22 4.2445 2.8023 5.2746 2.1687 6.6810 1.0935 7.8183 2.1674 9.1914 2.7914 4.7663 4.4326 3.1186 2.5799 5.1602 5.4496 2.5169 3.0667 7.0247 6.8027 1.7520 7.7436 7.9393 2.5157 3.0656 9.9991 9.4785 9.3141 3.7937 3.1458 2.6089
H23 4.2462 5.2776 2.8044 6.6839 2.1682 7.8195 1.0926 9.2002 2.1694 10.3722 4.7671 4.4336 5.4527 5.1636 2.5834 3.1213 6.8047 7.0266 3.0656 2.5157 7.9393 7.7436 1.7516 9.2902 9.4539 2.5118 3.0803 2.5297 11.3173 10.5006 10.3525
H24 4.2462 5.2776 2.8044 6.6839 2.1682 7.8195 1.0926 9.2002 2.1694 10.3722 4.4336 4.7671 5.1636 5.4527 3.1213 2.5834 7.0266 6.8047 2.5157 3.0656 7.7436 7.9393 1.7516 9.4539 9.2902 2.5118 2.5297 3.0803 11.3173 10.3525 10.5006
H25 5.2776 4.2462 6.6839 2.8044 7.8195 2.1682 9.2002 1.0926 10.3722 2.1694 5.4527 5.1636 4.7671 4.4336 6.8047 7.0266 2.5834 3.1213 7.9393 7.7436 3.0656 2.5157 9.2902 9.4539 1.7516 11.3173 10.5006 10.3525 2.5118 3.0803 2.5297
H26 5.2776 4.2462 6.6839 2.8044 7.8195 2.1682 9.2002 1.0926 10.3722 2.1694 5.1636 5.4527 4.4336 4.7671 7.0266 6.8047 3.1213 2.5834 7.7436 7.9393 2.5157 3.0656 9.4539 9.2902 1.7516 11.3173 10.3525 10.5006 2.5118 2.5297 3.0803
H27 6.0799 7.3439 4.7662 8.6509 3.5225 9.9223 2.1923 11.2270 1.0909 12.4945 6.2410 6.2410 7.4467 7.4467 4.9228 4.9228 8.7651 8.7651 3.7937 3.7937 9.9991 9.9991 2.5118 2.5118 11.3173 11.3173 1.7643 1.7643 13.3942 12.5922 12.5922
H28 5.3043 6.7108 4.2733 7.8464 2.8318 9.2258 2.1879 10.4086 1.0918 11.7637 5.1889 5.4785 6.8309 7.0535 4.7933 4.4593 7.9655 7.7691 2.6089 3.1458 9.3141 9.4785 3.0803 2.5297 10.5006 10.3525 1.7643 1.7636 12.5922 11.8676 11.9979
H29 5.3043 6.7108 4.2733 7.8464 2.8318 9.2258 2.1879 10.4086 1.0918 11.7637 5.4785 5.1889 7.0535 6.8309 4.4593 4.7933 7.7691 7.9655 3.1458 2.6089 9.4785 9.3141 2.5297 3.0803 10.3525 10.5006 1.7643 1.7636 12.5922 11.9979 11.8676
H30 7.3439 6.0799 8.6509 4.7662 9.9223 3.5225 11.2270 2.1923 12.4945 1.0909 7.4467 7.4467 6.2410 6.2410 8.7651 8.7651 4.9228 4.9228 9.9991 9.9991 3.7937 3.7937 11.3173 11.3173 2.5118 2.5118 13.3942 12.5922 12.5922 1.7643 1.7643
H31 6.7108 5.3043 7.8464 4.2733 9.2258 2.8318 10.4086 2.1879 11.7637 1.0918 6.8309 7.0535 5.1889 5.4785 7.9655 7.7691 4.7933 4.4593 9.3141 9.4785 2.6089 3.1458 10.5006 10.3525 3.0803 2.5297 12.5922 11.8676 11.9979 1.7643 1.7636
H32 6.7108 5.3043 7.8464 4.2733 9.2258 2.8318 10.4086 2.1879 11.7637 1.0918 7.0535 6.8309 5.4785 5.1889 7.7691 7.9655 4.4593 4.7933 9.4785 9.3141 3.1458 2.6089 10.3525 10.5006 2.5297 3.0803 12.5922 11.9979 11.8676 1.7643 1.7636
Maximum atom distance is 13.3942Å 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 113.087 C1 C3 C5 113.062
C2 C1 C3 113.087 C2 C4 C6 113.062
C3 C5 C7 113.174 C4 C6 C8 113.174
C5 C7 C9 112.627 C6 C8 C10 112.627
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.260 C1 C2 H14 109.260
C1 C3 H15 109.269 C1 C3 H16 109.269
C2 C1 H11 109.260 C2 C1 H12 109.260
C2 C4 H17 109.269 C2 C4 H18 109.269
C3 C1 H11 109.257 C3 C1 H12 109.257
C3 C5 H19 109.301 C3 C5 H20 109.301
C4 C2 H13 109.257 C4 C2 H14 109.257
C4 C6 H21 109.301 C4 C6 H22 109.301
C5 C3 H15 109.259 C5 C3 H16 109.259
C5 C7 H23 109.300 C5 C7 H24 109.300
C6 C4 H17 109.259 C6 C4 H18 109.259
C6 C8 H25 109.300 C6 C8 H26 109.300
C7 C5 H19 109.185 C7 C5 H20 109.185
C7 C9 H27 111.347 C7 C9 H28 110.941
C7 C9 H29 110.941 C8 C6 H21 109.185
C8 C6 H22 109.185 C8 C10 H30 111.347
C8 C10 H31 110.941 C8 C10 H32 110.941
C9 C7 H23 109.435 C9 C7 H24 109.435
C10 C8 H25 109.435 C10 C8 H26 109.435
H11 C1 H12 106.508 H13 C2 H14 106.508
H15 C3 H16 106.512 H17 C4 H18 106.512
H19 C5 H20 106.476 H21 C6 H22 106.476
H23 C7 H24 106.560 H25 C8 H26 106.560
H27 C9 H28 107.864 H27 C9 H29 107.864
H28 C9 H29 107.728 H30 C10 H31 107.864
H30 C10 H32 107.864 H31 C10 H32 107.728

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