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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

MP2/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.7632 0.0000   0.6467 -0.4053 0.0000
C2 0.0001 -0.7632 0.0000   -0.6467 0.4053 0.0000
C3 -1.4049 1.3602 0.0000   0.4069 -1.9127 0.0000
C4 1.4049 -1.3602 0.0000   -0.4069 1.9127 0.0000
C5 -1.4049 2.8863 0.0000   1.7002 -2.7228 0.0000
C6 1.4049 -2.8863 0.0000   -1.7002 2.7228 0.0000
C7 -2.8088 3.4847 0.0000   1.4619 -4.2303 0.0000
C8 2.8088 -3.4847 0.0000   -1.4619 4.2303 0.0000
C9 -2.7931 5.0109 0.0000   2.7637 -5.0272 0.0000
C10 2.7931 -5.0109 0.0000   -2.7637 5.0272 0.0000
H11 0.5480 1.1258 0.8769   1.2450 -0.1333 0.8769
H12 0.5480 1.1258 -0.8769   1.2450 -0.1333 -0.8769
H13 -0.5480 -1.1258 0.8769   -1.2450 0.1333 0.8769
H14 -0.5480 -1.1258 -0.8769   -1.2450 0.1333 -0.8769
H15 -1.9529 0.9974 -0.8769   -0.1915 -2.1845 -0.8769
H16 -1.9529 0.9974 0.8769   -0.1915 -2.1845 0.8769
H17 1.9529 -0.9974 -0.8769   0.1915 2.1845 -0.8769
H18 1.9529 -0.9974 0.8769   0.1915 2.1845 0.8769
H19 -0.8566 3.2494 0.8767   2.2989 -2.4509 0.8767
H20 -0.8566 3.2494 -0.8767   2.2989 -2.4509 -0.8767
H21 0.8566 -3.2494 0.8767   -2.2989 2.4509 0.8767
H22 0.8566 -3.2494 -0.8767   -2.2989 2.4509 -0.8767
H23 -3.3551 3.1211 -0.8761   0.8639 -4.5002 -0.8761
H24 -3.3551 3.1211 0.8761   0.8639 -4.5002 0.8761
H25 3.3551 -3.1211 -0.8761   -0.8639 4.5002 -0.8761
H26 3.3551 -3.1211 0.8761   -0.8639 4.5002 0.8761
H27 -3.8032 5.4238 0.0000   2.5774 -6.1024 0.0000
H28 -2.2749 5.3944 0.8813   3.3638 -4.7916 0.8813
H29 -2.2749 5.3944 -0.8813   3.3638 -4.7916 -0.8813
H30 3.8032 -5.4238 0.0000   -2.5774 6.1024 0.0000
H31 2.2749 -5.3944 0.8813   -3.3638 4.7916 0.8813
H32 2.2749 -5.3944 -0.8813   -3.3638 4.7916 -0.8813
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 1.5263 1.5263 2.5461 2.5458 3.9106 3.9109 5.0926 5.0837 6.4142 1.0958 1.0958 2.1534 2.1534 2.1534 2.1534 2.7718 2.7718 2.7719 2.7719 4.1956 4.1956 4.1932 4.1932 5.2070 5.2070 6.0154 5.2345 5.2345 7.2625 6.6233 6.6233
C2 1.5263 2.5461 1.5263 3.9106 2.5458 5.0926 3.9109 6.4142 5.0837 2.1534 2.1534 1.0958 1.0958 2.7718 2.7718 2.1534 2.1534 4.1956 4.1956 2.7719 2.7719 5.2070 5.2070 4.1932 4.1932 7.2625 6.6233 6.6233 6.0154 5.2345 5.2345
C3 1.5263 2.5461 3.9109 1.5261 5.0919 2.5465 6.4209 3.9057 7.6298 2.1535 2.1535 2.7719 2.7719 1.0958 1.0958 4.1955 4.1955 2.1536 2.1536 5.2087 5.2087 2.7698 2.7698 6.5960 6.5960 4.7186 4.2200 4.2200 8.5526 7.7422 7.7422
C4 2.5461 1.5263 3.9109 5.0919 1.5261 6.4209 2.5465 7.6298 3.9057 2.7719 2.7719 2.1535 2.1535 4.1955 4.1955 1.0958 1.0958 5.2087 5.2087 2.1536 2.1536 6.5960 6.5960 2.7698 2.7698 8.5526 7.7422 7.7422 4.7186 4.2200 4.2200
C5 2.5458 3.9106 1.5261 5.0919 6.4201 1.5262 7.6383 2.5379 8.9436 2.7716 2.7716 4.1953 4.1953 2.1534 2.1534 5.2084 5.2084 1.0959 1.0959 6.5976 6.5976 2.1508 2.1508 7.7145 7.7145 3.4916 2.7972 2.7972 9.8072 9.1043 9.1043
C6 3.9106 2.5458 5.0919 1.5261 6.4201 7.6383 1.5262 8.9436 2.5379 4.1953 4.1953 2.7716 2.7716 5.2084 5.2084 2.1534 2.1534 6.5976 6.5976 1.0959 1.0959 7.7145 7.7145 2.1508 2.1508 9.8072 9.1043 9.1043 3.4916 2.7972 2.7972
C7 3.9109 5.0926 2.5465 6.4209 1.5262 7.6383 8.9515 1.5263 10.1762 4.1954 4.1954 5.2093 5.2093 2.7727 2.7727 6.5979 6.5979 2.1530 2.1530 7.7169 7.7169 1.0946 1.0946 9.0774 9.0774 2.1792 2.1700 2.1700 11.0941 10.2693 10.2693
C8 5.0926 3.9109 6.4209 2.5465 7.6383 1.5262 8.9515 10.1762 1.5263 5.2093 5.2093 4.1954 4.1954 6.5979 6.5979 2.7727 2.7727 7.7169 7.7169 2.1530 2.1530 9.0774 9.0774 1.0946 1.0946 11.0941 10.2693 10.2693 2.1792 2.1700 2.1700
C9 5.0837 6.4142 3.9057 7.6298 2.5379 8.9436 1.5263 10.1762 11.4735 5.1986 5.1986 6.5931 6.5931 4.1931 4.1931 7.7067 7.7067 2.7607 2.7607 9.0730 9.0730 2.1574 2.1574 10.2322 10.2322 1.0912 1.0920 1.0920 12.3448 11.6074 11.6074
C10 6.4142 5.0837 7.6298 3.9057 8.9436 2.5379 10.1762 1.5263 11.4735 6.5931 6.5931 5.1986 5.1986 7.7067 7.7067 4.1931 4.1931 9.0730 9.0730 2.7607 2.7607 10.2322 10.2322 2.1574 2.1574 12.3448 11.6074 11.6074 1.0912 1.0920 1.0920
H11 1.0958 2.1534 2.1535 2.7719 2.7716 4.1953 4.1954 5.2093 5.1986 6.5931 1.7537 2.5042 3.0572 3.0572 2.5042 3.0916 2.5460 2.5460 3.0915 4.3861 4.7236 4.7210 4.3835 5.3842 5.0909 6.1785 5.1176 5.4112 7.3664 6.7451 6.9705
H12 1.0958 2.1534 2.1535 2.7719 2.7716 4.1953 4.1954 5.2093 5.1986 6.5931 1.7537 3.0572 2.5042 2.5042 3.0572 2.5460 3.0916 3.0915 2.5460 4.7236 4.3861 4.3835 4.7210 5.0909 5.3842 6.1785 5.4112 5.1176 7.3664 6.9705 6.7451
H13 2.1534 1.0958 2.7719 2.1535 4.1953 2.7716 5.2093 4.1954 6.5931 5.1986 2.5042 3.0572 1.7537 3.0916 2.5460 3.0572 2.5042 4.3861 4.7236 2.5460 3.0915 5.3842 5.0909 4.7210 4.3835 7.3664 6.7451 6.9705 6.1785 5.1176 5.4112
H14 2.1534 1.0958 2.7719 2.1535 4.1953 2.7716 5.2093 4.1954 6.5931 5.1986 3.0572 2.5042 1.7537 2.5460 3.0916 2.5042 3.0572 4.7236 4.3861 3.0915 2.5460 5.0909 5.3842 4.3835 4.7210 7.3664 6.9705 6.7451 6.1785 5.4112 5.1176
H15 2.1534 2.7718 1.0958 4.1955 2.1534 5.2084 2.7727 6.5979 4.1931 7.7067 3.0572 2.5042 3.0916 2.5460 1.7537 4.3858 4.7234 3.0575 2.5046 5.3855 5.0920 2.5448 3.0902 6.7185 6.9434 4.8770 4.7464 4.4088 8.6680 7.8627 7.6636
H16 2.1534 2.7718 1.0958 4.1955 2.1534 5.2084 2.7727 6.5979 4.1931 7.7067 2.5042 3.0572 2.5460 3.0916 1.7537 4.7234 4.3858 2.5046 3.0575 5.0920 5.3855 3.0902 2.5448 6.9434 6.7185 4.8770 4.4088 4.7464 8.6680 7.6636 7.8627
H17 2.7718 2.1534 4.1955 1.0958 5.2084 2.1534 6.5979 2.7727 7.7067 4.1931 3.0916 2.5460 3.0572 2.5042 4.3858 4.7234 1.7537 5.3855 5.0920 3.0575 2.5046 6.7185 6.9434 2.5448 3.0902 8.6680 7.8627 7.6636 4.8770 4.7464 4.4088
H18 2.7718 2.1534 4.1955 1.0958 5.2084 2.1534 6.5979 2.7727 7.7067 4.1931 2.5460 3.0916 2.5042 3.0572 4.7234 4.3858 1.7537 5.0920 5.3855 2.5046 3.0575 6.9434 6.7185 3.0902 2.5448 8.6680 7.6636 7.8627 4.8770 4.4088 4.7464
H19 2.7719 4.1956 2.1536 5.2087 1.0959 6.5976 2.1530 7.7169 2.7607 9.0730 2.5460 3.0915 4.3861 4.7236 3.0575 2.5046 5.3855 5.0920 1.7534 6.7207 6.9457 3.0547 2.5018 7.8354 7.6369 3.7655 2.5716 3.1151 9.8846 9.1935 9.3601
H20 2.7719 4.1956 2.1536 5.2087 1.0959 6.5976 2.1530 7.7169 2.7607 9.0730 3.0915 2.5460 4.7236 4.3861 2.5046 3.0575 5.0920 5.3855 1.7534 6.9457 6.7207 2.5018 3.0547 7.6369 7.8354 3.7655 3.1151 2.5716 9.8846 9.3601 9.1935
H21 4.1956 2.7719 5.2087 2.1536 6.5976 1.0959 7.7169 2.1530 9.0730 2.7607 4.3861 4.7236 2.5460 3.0915 5.3855 5.0920 3.0575 2.5046 6.7207 6.9457 1.7534 7.8354 7.6369 3.0547 2.5018 9.8846 9.1935 9.3601 3.7655 2.5716 3.1151
H22 4.1956 2.7719 5.2087 2.1536 6.5976 1.0959 7.7169 2.1530 9.0730 2.7607 4.7236 4.3861 3.0915 2.5460 5.0920 5.3855 2.5046 3.0575 6.9457 6.7207 1.7534 7.6369 7.8354 2.5018 3.0547 9.8846 9.3601 9.1935 3.7655 3.1151 2.5716
H23 4.1932 5.2070 2.7698 6.5960 2.1508 7.7145 1.0946 9.0774 2.1574 10.2322 4.7210 4.3835 5.3842 5.0909 2.5448 3.0902 6.7185 6.9434 3.0547 2.5018 7.8354 7.6369 1.7522 9.1648 9.3308 2.5041 3.0697 2.5169 11.1815 10.3586 10.2084
H24 4.1932 5.2070 2.7698 6.5960 2.1508 7.7145 1.0946 9.0774 2.1574 10.2322 4.3835 4.7210 5.0909 5.3842 3.0902 2.5448 6.9434 6.7185 2.5018 3.0547 7.6369 7.8354 1.7522 9.3308 9.1648 2.5041 2.5169 3.0697 11.1815 10.2084 10.3586
H25 5.2070 4.1932 6.5960 2.7698 7.7145 2.1508 9.0774 1.0946 10.2322 2.1574 5.3842 5.0909 4.7210 4.3835 6.7185 6.9434 2.5448 3.0902 7.8354 7.6369 3.0547 2.5018 9.1648 9.3308 1.7522 11.1815 10.3586 10.2084 2.5041 3.0697 2.5169
H26 5.2070 4.1932 6.5960 2.7698 7.7145 2.1508 9.0774 1.0946 10.2322 2.1574 5.0909 5.3842 4.3835 4.7210 6.9434 6.7185 3.0902 2.5448 7.6369 7.8354 2.5018 3.0547 9.3308 9.1648 1.7522 11.1815 10.2084 10.3586 2.5041 2.5169 3.0697
H27 6.0154 7.2625 4.7186 8.5526 3.4916 9.8072 2.1792 11.0941 1.0912 12.3448 6.1785 6.1785 7.3664 7.3664 4.8770 4.8770 8.6680 8.6680 3.7655 3.7655 9.8846 9.8846 2.5041 2.5041 11.1815 11.1815 1.7645 1.7645 13.2487 12.4400 12.4400
H28 5.2345 6.6233 4.2200 7.7422 2.7972 9.1043 2.1700 10.2693 1.0920 11.6074 5.1176 5.4112 6.7451 6.9705 4.7464 4.4088 7.8627 7.6636 2.5716 3.1151 9.1935 9.3601 3.0697 2.5169 10.3586 10.2084 1.7645 1.7627 12.4400 11.7090 11.8409
H29 5.2345 6.6233 4.2200 7.7422 2.7972 9.1043 2.1700 10.2693 1.0920 11.6074 5.4112 5.1176 6.9705 6.7451 4.4088 4.7464 7.6636 7.8627 3.1151 2.5716 9.3601 9.1935 2.5169 3.0697 10.2084 10.3586 1.7645 1.7627 12.4400 11.8409 11.7090
H30 7.2625 6.0154 8.5526 4.7186 9.8072 3.4916 11.0941 2.1792 12.3448 1.0912 7.3664 7.3664 6.1785 6.1785 8.6680 8.6680 4.8770 4.8770 9.8846 9.8846 3.7655 3.7655 11.1815 11.1815 2.5041 2.5041 13.2487 12.4400 12.4400 1.7645 1.7645
H31 6.6233 5.2345 7.7422 4.2200 9.1043 2.7972 10.2693 2.1700 11.6074 1.0920 6.7451 6.9705 5.1176 5.4112 7.8627 7.6636 4.7464 4.4088 9.1935 9.3601 2.5716 3.1151 10.3586 10.2084 3.0697 2.5169 12.4400 11.7090 11.8409 1.7645 1.7627
H32 6.6233 5.2345 7.7422 4.2200 9.1043 2.7972 10.2693 2.1700 11.6074 1.0920 6.9705 6.7451 5.4112 5.1176 7.6636 7.8627 4.4088 4.7464 9.3601 9.1935 3.1151 2.5716 10.2084 10.3586 2.5169 3.0697 12.4400 11.8409 11.7090 1.7645 1.7627
Maximum atom distance is 13.2487Å 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 113.038 C1 C3 C5 113.027
C2 C1 C3 113.038 C2 C4 C6 113.027
C3 C5 C7 113.083 C4 C6 C8 113.083
C5 C7 C9 112.492 C6 C8 C10 112.492
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.320 C1 C2 H14 109.320
C1 C3 H15 109.316 C1 C3 H16 109.316
C2 C1 H11 109.320 C2 C1 H12 109.320
C2 C4 H17 109.316 C2 C4 H18 109.316
C3 C1 H11 109.321 C3 C1 H12 109.321
C3 C5 H19 109.347 C3 C5 H20 109.347
C4 C2 H13 109.321 C4 C2 H14 109.321
C4 C6 H21 109.347 C4 C6 H22 109.347
C5 C3 H15 109.332 C5 C3 H16 109.332
C5 C7 H23 109.202 C5 C7 H24 109.202
C6 C4 H17 109.332 C6 C4 H18 109.332
C6 C8 H25 109.202 C6 C8 H26 109.202
C7 C5 H19 109.290 C7 C5 H20 109.290
C7 C9 H27 111.644 C7 C9 H28 110.862
C7 C9 H29 110.862 C8 C6 H21 109.290
C8 C6 H22 109.290 C8 C10 H30 111.644
C8 C10 H31 110.862 C8 C10 H32 110.862
C9 C7 H23 109.709 C9 C7 H24 109.709
C10 C8 H25 109.709 C10 C8 H26 109.709
H11 C1 H12 106.296 H13 C2 H14 106.296
H15 C3 H16 106.296 H17 C4 H18 106.296
H19 C5 H20 106.255 H21 C6 H22 106.255
H23 C7 H24 106.337 H25 C8 H26 106.337
H27 C9 H28 107.840 H27 C9 H29 107.840
H28 C9 H29 107.628 H30 C10 H31 107.840
H30 C10 H32 107.840 H31 C10 H32 107.628

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