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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

mPW1PW91/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0023 0.7607 0.0000   0.6429 -0.4066 0.0000
C2 0.0023 -0.7607 0.0000   -0.6429 0.4066 0.0000
C3 -1.3996 1.3621 0.0000   0.4089 -1.9097 0.0000
C4 1.3996 -1.3621 0.0000   -0.4089 1.9097 0.0000
C5 -1.4100 2.8832 0.0000   1.6913 -2.7277 0.0000
C6 1.4100 -2.8832 0.0000   -1.6913 2.7277 0.0000
C7 -2.8086 3.4820 0.0000   1.4544 -4.2305 0.0000
C8 2.8086 -3.4820 0.0000   -1.4544 4.2305 0.0000
C9 -2.8086 5.0021 0.0000   2.7416 -5.0392 0.0000
C10 2.8086 -5.0021 0.0000   -2.7416 5.0392 0.0000
H11 0.5480 1.1240 0.8741   1.2433 -0.1339 0.8741
H12 0.5480 1.1240 -0.8741   1.2433 -0.1339 -0.8741
H13 -0.5480 -1.1240 0.8741   -1.2433 0.1339 0.8741
H14 -0.5480 -1.1240 -0.8741   -1.2433 0.1339 -0.8741
H15 -1.9494 0.9975 -0.8739   -0.1924 -2.1813 -0.8739
H16 -1.9494 0.9975 0.8739   -0.1924 -2.1813 0.8739
H17 1.9494 -0.9975 -0.8739   0.1924 2.1813 -0.8739
H18 1.9494 -0.9975 0.8739   0.1924 2.1813 0.8739
H19 -0.8610 3.2493 0.8740   2.2933 -2.4576 0.8740
H20 -0.8610 3.2493 -0.8740   2.2933 -2.4576 -0.8740
H21 0.8610 -3.2493 0.8740   -2.2933 2.4576 0.8740
H22 0.8610 -3.2493 -0.8740   -2.2933 2.4576 -0.8740
H23 -3.3560 3.1157 -0.8734   0.8530 -4.4992 -0.8734
H24 -3.3560 3.1157 0.8734   0.8530 -4.4992 0.8734
H25 3.3560 -3.1157 -0.8734   -0.8530 4.4992 -0.8734
H26 3.3560 -3.1157 0.8734   -0.8530 4.4992 0.8734
H27 -3.8222 5.4041 0.0000   2.5427 -6.1113 0.0000
H28 -2.2961 5.3953 0.8800   3.3471 -4.8144 0.8800
H29 -2.2961 5.3953 -0.8800   3.3471 -4.8144 -0.8800
H30 3.8222 -5.4041 0.0000   -2.5427 6.1113 0.0000
H31 2.2961 -5.3953 0.8800   -3.3471 4.8144 0.8800
H32 2.2961 -5.3953 -0.8800   -3.3471 4.8144 -0.8800
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 1.5213 1.5212 2.5439 2.5469 3.9079 3.9091 5.0893 5.0858 6.4118 1.0949 1.0949 2.1479 2.1479 2.1473 2.1473 2.7684 2.7684 2.7739 2.7739 4.1939 4.1939 4.1901 4.1901 5.2026 5.2026 6.0127 5.2456 5.2456 7.2547 6.6297 6.6297
C2 1.5213 2.5439 1.5212 3.9079 2.5469 5.0893 3.9091 6.4118 5.0858 2.1479 2.1479 1.0949 1.0949 2.7684 2.7684 2.1473 2.1473 4.1939 4.1939 2.7739 2.7739 5.2026 5.2026 4.1901 4.1901 7.2547 6.6297 6.6297 6.0127 5.2456 5.2456
C3 1.5212 2.5439 3.9060 1.5211 5.0908 2.5454 6.4167 3.9032 7.6297 2.1480 2.1480 2.7694 2.7694 1.0950 1.0950 4.1889 4.1889 2.1483 2.1483 5.2096 5.2096 2.7687 2.7687 6.5901 6.5901 4.7123 4.2243 4.2243 8.5468 7.7522 7.7522
C4 2.5439 1.5212 3.9060 5.0908 1.5211 6.4167 2.5454 7.6297 3.9032 2.7694 2.7694 2.1480 2.1480 4.1889 4.1889 1.0950 1.0950 5.2096 5.2096 2.1483 2.1483 6.5901 6.5901 2.7687 2.7687 8.5468 7.7522 7.7522 4.7123 4.2243 4.2243
C5 2.5469 3.9079 1.5211 5.0908 6.4189 1.5214 7.6362 2.5389 8.9428 2.7735 2.7735 4.1909 4.1909 2.1472 2.1472 5.2066 5.2066 1.0951 1.0951 6.5976 6.5976 2.1457 2.1457 7.7113 7.7113 3.4891 2.8055 2.8055 9.8007 9.1128 9.1128
C6 3.9079 2.5469 5.0908 1.5211 6.4189 7.6362 1.5214 8.9428 2.5389 4.1909 4.1909 2.7735 2.7735 5.2066 5.2066 2.1472 2.1472 6.5976 6.5976 1.0951 1.0951 7.7113 7.7113 2.1457 2.1457 9.8007 9.1128 9.1128 3.4891 2.8055 2.8055
C7 3.9091 5.0893 2.5454 6.4167 1.5214 7.6362 8.9470 1.5201 10.1751 4.1942 4.1942 5.2047 5.2047 2.7703 2.7703 6.5930 6.5930 2.1473 2.1473 7.7162 7.7162 1.0939 1.0939 9.0717 9.0717 2.1730 2.1674 2.1674 11.0873 10.2781 10.2781
C8 5.0893 3.9091 6.4167 2.5454 7.6362 1.5214 8.9470 10.1751 1.5201 5.2047 5.2047 4.1942 4.1942 6.5930 6.5930 2.7703 2.7703 7.7162 7.7162 2.1473 2.1473 9.0717 9.0717 1.0939 1.0939 11.0873 10.2781 10.2781 2.1730 2.1674 2.1674
C9 5.0858 6.4118 3.9032 7.6297 2.5389 8.9428 1.5201 10.1751 11.4733 5.2030 5.2030 6.5881 6.5881 4.1880 4.1880 7.7070 7.7070 2.7621 2.7621 9.0728 9.0728 2.1497 2.1497 10.2306 10.2306 1.0904 1.0916 1.0916 12.3392 11.6163 11.6163
C10 6.4118 5.0858 7.6297 3.9032 8.9428 2.5389 10.1751 1.5201 11.4733 6.5881 6.5881 5.2030 5.2030 7.7070 7.7070 4.1880 4.1880 9.0728 9.0728 2.7621 2.7621 10.2306 10.2306 2.1497 2.1497 12.3392 11.6163 11.6163 1.0904 1.0916 1.0916
H11 1.0949 2.1479 2.1480 2.7694 2.7735 4.1909 4.1942 5.2047 5.2030 6.5881 1.7481 2.5009 3.0513 3.0510 2.5006 3.0854 2.5425 2.5500 3.0916 4.3844 4.7201 4.7183 4.3828 5.3771 5.0853 6.1792 5.1317 5.4232 7.3552 6.7496 6.9738
H12 1.0949 2.1479 2.1480 2.7694 2.7735 4.1909 4.1942 5.2047 5.2030 6.5881 1.7481 3.0513 2.5009 2.5006 3.0510 2.5425 3.0854 3.0916 2.5500 4.7201 4.3844 4.3828 4.7183 5.0853 5.3771 6.1792 5.4232 5.1317 7.3552 6.9738 6.7496
H13 2.1479 1.0949 2.7694 2.1480 4.1909 2.7735 5.2047 4.1942 6.5881 5.2030 2.5009 3.0513 1.7481 3.0854 2.5425 3.0510 2.5006 4.3844 4.7201 2.5500 3.0916 5.3771 5.0853 4.7183 4.3828 7.3552 6.7496 6.9738 6.1792 5.1317 5.4232
H14 2.1479 1.0949 2.7694 2.1480 4.1909 2.7735 5.2047 4.1942 6.5881 5.2030 3.0513 2.5009 1.7481 2.5425 3.0854 2.5006 3.0510 4.7201 4.3844 3.0916 2.5500 5.0853 5.3771 4.3828 4.7183 7.3552 6.9738 6.7496 6.1792 5.4232 5.1317
H15 2.1473 2.7684 1.0950 4.1889 2.1472 5.2066 2.7703 6.5930 4.1880 7.7070 3.0510 2.5006 3.0854 2.5425 1.7478 4.3795 4.7154 3.0513 2.5010 5.3841 5.0925 2.5428 3.0852 6.7131 6.9368 4.8671 4.7473 4.4115 8.6634 7.8720 7.6741
H16 2.1473 2.7684 1.0950 4.1889 2.1472 5.2066 2.7703 6.5930 4.1880 7.7070 2.5006 3.0510 2.5425 3.0854 1.7478 4.7154 4.3795 2.5010 3.0513 5.0925 5.3841 3.0852 2.5428 6.9368 6.7131 4.8671 4.4115 4.7473 8.6634 7.6741 7.8720
H17 2.7684 2.1473 4.1889 1.0950 5.2066 2.1472 6.5930 2.7703 7.7070 4.1880 3.0854 2.5425 3.0510 2.5006 4.3795 4.7154 1.7478 5.3841 5.0925 3.0513 2.5010 6.7131 6.9368 2.5428 3.0852 8.6634 7.8720 7.6741 4.8671 4.7473 4.4115
H18 2.7684 2.1473 4.1889 1.0950 5.2066 2.1472 6.5930 2.7703 7.7070 4.1880 2.5425 3.0854 2.5006 3.0510 4.7154 4.3795 1.7478 5.0925 5.3841 2.5010 3.0513 6.9368 6.7131 3.0852 2.5428 8.6634 7.6741 7.8720 4.8671 4.4115 4.7473
H19 2.7739 4.1939 2.1483 5.2096 1.0951 6.5976 2.1473 7.7162 2.7621 9.0728 2.5500 3.0916 4.3844 4.7201 3.0513 2.5010 5.3841 5.0925 1.7480 6.7229 6.9464 3.0489 2.4985 7.8327 7.6353 3.7650 2.5817 3.1211 9.8781 9.2031 9.3688
H20 2.7739 4.1939 2.1483 5.2096 1.0951 6.5976 2.1473 7.7162 2.7621 9.0728 3.0916 2.5500 4.7201 4.3844 2.5010 3.0513 5.0925 5.3841 1.7480 6.9464 6.7229 2.4985 3.0489 7.6353 7.8327 3.7650 3.1211 2.5817 9.8781 9.3688 9.2031
H21 4.1939 2.7739 5.2096 2.1483 6.5976 1.0951 7.7162 2.1473 9.0728 2.7621 4.3844 4.7201 2.5500 3.0916 5.3841 5.0925 3.0513 2.5010 6.7229 6.9464 1.7480 7.8327 7.6353 3.0489 2.4985 9.8781 9.2031 9.3688 3.7650 2.5817 3.1211
H22 4.1939 2.7739 5.2096 2.1483 6.5976 1.0951 7.7162 2.1473 9.0728 2.7621 4.7201 4.3844 3.0916 2.5500 5.0925 5.3841 2.5010 3.0513 6.9464 6.7229 1.7480 7.6353 7.8327 2.4985 3.0489 9.8781 9.3688 9.2031 3.7650 3.1211 2.5817
H23 4.1901 5.2026 2.7687 6.5901 2.1457 7.7113 1.0939 9.0717 2.1497 10.2306 4.7183 4.3828 5.3771 5.0853 2.5428 3.0852 6.7131 6.9368 3.0489 2.4985 7.8327 7.6353 1.7468 9.1588 9.3238 2.4933 3.0650 2.5139 11.1748 10.3663 10.2169
H24 4.1901 5.2026 2.7687 6.5901 2.1457 7.7113 1.0939 9.0717 2.1497 10.2306 4.3828 4.7183 5.0853 5.3771 3.0852 2.5428 6.9368 6.7131 2.4985 3.0489 7.6353 7.8327 1.7468 9.3238 9.1588 2.4933 2.5139 3.0650 11.1748 10.2169 10.3663
H25 5.2026 4.1901 6.5901 2.7687 7.7113 2.1457 9.0717 1.0939 10.2306 2.1497 5.3771 5.0853 4.7183 4.3828 6.7131 6.9368 2.5428 3.0852 7.8327 7.6353 3.0489 2.4985 9.1588 9.3238 1.7468 11.1748 10.3663 10.2169 2.4933 3.0650 2.5139
H26 5.2026 4.1901 6.5901 2.7687 7.7113 2.1457 9.0717 1.0939 10.2306 2.1497 5.0853 5.3771 4.3828 4.7183 6.9368 6.7131 3.0852 2.5428 7.6353 7.8327 2.4985 3.0489 9.3238 9.1588 1.7468 11.1748 10.2169 10.3663 2.4933 2.5139 3.0650
H27 6.0127 7.2547 4.7123 8.5468 3.4891 9.8007 2.1730 11.0873 1.0904 12.3392 6.1792 6.1792 7.3552 7.3552 4.8671 4.8671 8.6634 8.6634 3.7650 3.7650 9.8781 9.8781 2.4933 2.4933 11.1748 11.1748 1.7616 1.7616 13.2383 12.4433 12.4433
H28 5.2456 6.6297 4.2243 7.7522 2.8055 9.1128 2.1674 10.2781 1.0916 11.6163 5.1317 5.4232 6.7496 6.9738 4.7473 4.4115 7.8720 7.6741 2.5817 3.1211 9.2031 9.3688 3.0650 2.5139 10.3663 10.2169 1.7616 1.7600 12.4433 11.7272 11.8585
H29 5.2456 6.6297 4.2243 7.7522 2.8055 9.1128 2.1674 10.2781 1.0916 11.6163 5.4232 5.1317 6.9738 6.7496 4.4115 4.7473 7.6741 7.8720 3.1211 2.5817 9.3688 9.2031 2.5139 3.0650 10.2169 10.3663 1.7616 1.7600 12.4433 11.8585 11.7272
H30 7.2547 6.0127 8.5468 4.7123 9.8007 3.4891 11.0873 2.1730 12.3392 1.0904 7.3552 7.3552 6.1792 6.1792 8.6634 8.6634 4.8671 4.8671 9.8781 9.8781 3.7650 3.7650 11.1748 11.1748 2.4933 2.4933 13.2383 12.4433 12.4433 1.7616 1.7616
H31 6.6297 5.2456 7.7522 4.2243 9.1128 2.8055 10.2781 2.1674 11.6163 1.0916 6.7496 6.9738 5.1317 5.4232 7.8720 7.6741 4.7473 4.4115 9.2031 9.3688 2.5817 3.1211 10.3663 10.2169 3.0650 2.5139 12.4433 11.7272 11.8585 1.7616 1.7600
H32 6.6297 5.2456 7.7522 4.2243 9.1128 2.8055 10.2781 2.1674 11.6163 1.0916 6.9738 6.7496 5.4232 5.1317 7.6741 7.8720 4.4115 4.7473 9.3688 9.2031 3.1211 2.5817 10.2169 10.3663 2.5139 3.0650 12.4433 11.8585 11.7272 1.7616 1.7600
Maximum atom distance is 13.2383Å 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 113.463 C1 C3 C5 113.681
C2 C1 C3 113.463 C2 C4 C6 113.681
C3 C5 C7 113.570 C4 C6 C8 113.570
C5 C7 C9 113.179 C6 C8 C10 113.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.286 C1 C2 H14 109.286
C1 C3 H15 109.240 C1 C3 H16 109.240
C2 C1 H11 109.286 C2 C1 H12 109.286
C2 C4 H17 109.240 C2 C4 H18 109.240
C3 C1 H11 109.297 C3 C1 H12 109.297
C3 C5 H19 109.323 C3 C5 H20 109.323
C4 C2 H13 109.297 C4 C2 H14 109.297
C4 C6 H21 109.323 C4 C6 H22 109.323
C5 C3 H15 109.243 C5 C3 H16 109.243
C5 C7 H23 109.164 C5 C7 H24 109.164
C6 C4 H17 109.243 C6 C4 H18 109.243
C6 C8 H25 109.164 C6 C8 H26 109.164
C7 C5 H19 109.220 C7 C5 H20 109.220
C7 C9 H27 111.630 C7 C9 H28 111.112
C7 C9 H29 111.112 C8 C6 H21 109.220
C8 C6 H22 109.220 C8 C10 H30 111.630
C8 C10 H31 111.112 C8 C10 H32 111.112
C9 C7 H23 109.562 C9 C7 H24 109.562
C10 C8 H25 109.562 C10 C8 H26 109.562
H11 C1 H12 105.936 H13 C2 H14 105.936
H15 C3 H16 105.901 H17 C4 H18 105.901
H19 C5 H20 105.899 H21 C6 H22 105.899
H23 C7 H24 105.953 H25 C8 H26 105.953
H27 C9 H28 107.674 H27 C9 H29 107.674
H28 C9 H29 107.446 H30 C10 H31 107.674
H30 C10 H32 107.674 H31 C10 H32 107.446

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