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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

HSEh1PBE/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0024 0.7627 0.0000   0.6490 -0.4007 0.0000
C2 -0.0024 -0.7627 0.0000   -0.6490 0.4007 0.0000
C3 -1.3949 1.3746 0.0000   0.4309 -1.9104 0.0000
C4 1.3949 -1.3746 0.0000   -0.4309 1.9104 0.0000
C5 -1.3949 2.8999 0.0000   1.7263 -2.7157 0.0000
C6 1.3949 -2.8999 0.0000   -1.7263 2.7157 0.0000
C7 -2.7931 3.5102 0.0000   1.5063 -4.2253 0.0000
C8 2.7931 -3.5102 0.0000   -1.5063 4.2253 0.0000
C9 -2.7813 5.0343 0.0000   2.8069 -5.0201 0.0000
C10 2.7813 -5.0343 0.0000   -2.8069 5.0201 0.0000
H11 0.5572 1.1241 0.8781   1.2488 -0.1203 0.8781
H12 0.5572 1.1241 -0.8781   1.2488 -0.1203 -0.8781
H13 -0.5572 -1.1241 0.8781   -1.2488 0.1203 0.8781
H14 -0.5572 -1.1241 -0.8781   -1.2488 0.1203 -0.8781
H15 -1.9493 1.0122 -0.8780   -0.1696 -2.1899 -0.8780
H16 -1.9493 1.0122 0.8780   -0.1696 -2.1899 0.8780
H17 1.9493 -1.0122 -0.8780   0.1696 2.1899 -0.8780
H18 1.9493 -1.0122 0.8780   0.1696 2.1899 0.8780
H19 -0.8412 3.2637 0.8780   2.3275 -2.4376 0.8780
H20 -0.8412 3.2637 -0.8780   2.3275 -2.4376 -0.8780
H21 0.8412 -3.2637 0.8780   -2.3275 2.4376 0.8780
H22 0.8412 -3.2637 -0.8780   -2.3275 2.4376 -0.8780
H23 -3.3454 3.1464 -0.8773   0.9058 -4.5023 -0.8773
H24 -3.3454 3.1464 0.8773   0.9058 -4.5023 0.8773
H25 3.3454 -3.1464 -0.8773   -0.9058 4.5023 -0.8773
H26 3.3454 -3.1464 0.8773   -0.9058 4.5023 0.8773
H27 -3.7957 5.4461 0.0000   2.6211 -6.0989 0.0000
H28 -2.2637 5.4250 0.8836   3.4120 -4.7867 0.8836
H29 -2.2637 5.4250 -0.8836   3.4120 -4.7867 -0.8836
H30 3.7957 -5.4461 0.0000   -2.6211 6.0989 0.0000
H31 2.2637 -5.4250 0.8836   -3.4120 4.7867 0.8836
H32 2.2637 -5.4250 -0.8836   -3.4120 4.7867 -0.8836
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 1.5254 1.5254 2.5509 2.5534 3.9184 3.9196 5.1035 5.0985 6.4286 1.0998 1.0998 2.1550 2.1550 2.1546 2.1546 2.7770 2.7770 2.7816 2.7816 4.2055 4.2055 4.2023 4.2023 5.2179 5.2179 6.0299 5.2586 5.2586 7.2759 6.6469 6.6469
C2 1.5254 2.5509 1.5254 3.9184 2.5534 5.1035 3.9196 6.4286 5.0985 2.1550 2.1550 1.0998 1.0998 2.7770 2.7770 2.1546 2.1546 4.2055 4.2055 2.7816 2.7816 5.2179 5.2179 4.2023 4.2023 7.2759 6.6469 6.6469 6.0299 5.2586 5.2586
C3 1.5254 2.5509 3.9168 1.5253 5.1043 2.5526 6.4343 3.9135 7.6495 2.1551 2.1551 2.7778 2.7778 1.0998 1.0998 4.2014 4.2014 2.1555 2.1555 5.2235 5.2235 2.7773 2.7773 6.6091 6.6091 4.7266 4.2357 4.2357 8.5711 7.7718 7.7718
C4 2.5509 1.5254 3.9168 5.1043 1.5253 6.4343 2.5526 7.6495 3.9135 2.7778 2.7778 2.1551 2.1551 4.2014 4.2014 1.0998 1.0998 5.2235 5.2235 2.1555 2.1555 6.6091 6.6091 2.7773 2.7773 8.5711 7.7718 7.7718 4.7266 4.2357 4.2357
C5 2.5534 3.9184 1.5253 5.1043 6.4358 1.5256 7.6569 2.5452 8.9661 2.7812 2.7812 4.2030 4.2030 2.1544 2.1544 5.2210 5.2210 1.0999 1.0999 6.6152 6.6152 2.1529 2.1529 7.7329 7.7329 3.4996 2.8128 2.8128 9.8284 9.1361 9.1361
C6 3.9184 2.5534 5.1043 1.5253 6.4358 7.6569 1.5256 8.9661 2.5452 4.2030 4.2030 2.7812 2.7812 5.2210 5.2210 2.1544 2.1544 6.6152 6.6152 1.0999 1.0999 7.7329 7.7329 2.1529 2.1529 9.8284 9.1361 9.1361 3.4996 2.8128 2.8128
C7 3.9196 5.1035 2.5526 6.4343 1.5256 7.6569 8.9717 1.5241 10.2020 4.2058 4.2058 5.2198 5.2198 2.7790 2.7790 6.6116 6.6116 2.1544 2.1544 7.7372 7.7372 1.0987 1.0987 9.0973 9.0973 2.1801 2.1743 2.1743 11.1188 10.3048 10.3048
C8 5.1035 3.9196 6.4343 2.5526 7.6569 1.5256 8.9717 10.2020 1.5241 5.2198 5.2198 4.2058 4.2058 6.6116 6.6116 2.7790 2.7790 7.7372 7.7372 2.1544 2.1544 9.0973 9.0973 1.0987 1.0987 11.1188 10.3048 10.3048 2.1801 2.1743 2.1743
C9 5.0985 6.4286 3.9135 7.6495 2.5452 8.9661 1.5241 10.2020 11.5030 5.2160 5.2160 6.6063 6.6063 4.2000 4.2000 7.7272 7.7272 2.7695 2.7695 9.0967 9.0967 2.1568 2.1568 10.2582 10.2582 1.0948 1.0961 1.0961 12.3732 11.6460 11.6460
C10 6.4286 5.0985 7.6495 3.9135 8.9661 2.5452 10.2020 1.5241 11.5030 6.6063 6.6063 5.2160 5.2160 7.7272 7.7272 4.2000 4.2000 9.0967 9.0967 2.7695 2.7695 10.2582 10.2582 2.1568 2.1568 12.3732 11.6460 11.6460 1.0948 1.0961 1.0961
H11 1.0998 2.1550 2.1551 2.7778 2.7812 4.2030 4.2058 5.2198 5.2160 6.6063 1.7562 2.5091 3.0627 3.0625 2.5090 3.0960 2.5498 2.5561 3.1012 4.3969 4.7346 4.7330 4.3955 5.3938 5.1001 6.1967 5.1435 5.4368 7.3774 6.7677 6.9933
H12 1.0998 2.1550 2.1551 2.7778 2.7812 4.2030 4.2058 5.2198 5.2160 6.6063 1.7562 3.0627 2.5091 2.5090 3.0625 2.5498 3.0960 3.1012 2.5561 4.7346 4.3969 4.3955 4.7330 5.1001 5.3938 6.1967 5.4368 5.1435 7.3774 6.9933 6.7677
H13 2.1550 1.0998 2.7778 2.1551 4.2030 2.7812 5.2198 4.2058 6.6063 5.2160 2.5091 3.0627 1.7562 3.0960 2.5498 3.0625 2.5090 4.3969 4.7346 2.5561 3.1012 5.3938 5.1001 4.7330 4.3955 7.3774 6.7677 6.9933 6.1967 5.1435 5.4368
H14 2.1550 1.0998 2.7778 2.1551 4.2030 2.7812 5.2198 4.2058 6.6063 5.2160 3.0627 2.5091 1.7562 2.5498 3.0960 2.5090 3.0625 4.7346 4.3969 3.1012 2.5561 5.1001 5.3938 4.3955 4.7330 7.3774 6.9933 6.7677 6.1967 5.4368 5.1435
H15 2.1546 2.7770 1.0998 4.2014 2.1544 5.2210 2.7790 6.6116 4.2000 7.7272 3.0625 2.5090 3.0960 2.5498 1.7560 4.3929 4.7309 3.0628 2.5094 5.3994 5.1059 2.5503 3.0960 6.7326 6.9577 4.8826 4.7618 4.4240 8.6882 7.8924 7.6933
H16 2.1546 2.7770 1.0998 4.2014 2.1544 5.2210 2.7790 6.6116 4.2000 7.7272 2.5090 3.0625 2.5498 3.0960 1.7560 4.7309 4.3929 2.5094 3.0628 5.1059 5.3994 3.0960 2.5503 6.9577 6.7326 4.8826 4.4240 4.7618 8.6882 7.6933 7.8924
H17 2.7770 2.1546 4.2014 1.0998 5.2210 2.1544 6.6116 2.7790 7.7272 4.2000 3.0960 2.5498 3.0625 2.5090 4.3929 4.7309 1.7560 5.3994 5.1059 3.0628 2.5094 6.7326 6.9577 2.5503 3.0960 8.6882 7.8924 7.6933 4.8826 4.7618 4.4240
H18 2.7770 2.1546 4.2014 1.0998 5.2210 2.1544 6.6116 2.7790 7.7272 4.2000 2.5498 3.0960 2.5090 3.0625 4.7309 4.3929 1.7560 5.1059 5.3994 2.5094 3.0628 6.9577 6.7326 3.0960 2.5503 8.6882 7.6933 7.8924 4.8826 4.4240 4.7618
H19 2.7816 4.2055 2.1555 5.2235 1.0999 6.6152 2.1544 7.7372 2.7695 9.0967 2.5561 3.1012 4.3969 4.7346 3.0628 2.5094 5.3994 5.1059 1.7561 6.7407 6.9656 3.0604 2.5069 7.8548 7.6562 3.7766 2.5874 3.1302 9.9061 9.2267 9.3934
H20 2.7816 4.2055 2.1555 5.2235 1.0999 6.6152 2.1544 7.7372 2.7695 9.0967 3.1012 2.5561 4.7346 4.3969 2.5094 3.0628 5.1059 5.3994 1.7561 6.9656 6.7407 2.5069 3.0604 7.6562 7.8548 3.7766 3.1302 2.5874 9.9061 9.3934 9.2267
H21 4.2055 2.7816 5.2235 2.1555 6.6152 1.0999 7.7372 2.1544 9.0967 2.7695 4.3969 4.7346 2.5561 3.1012 5.3994 5.1059 3.0628 2.5094 6.7407 6.9656 1.7561 7.8548 7.6562 3.0604 2.5069 9.9061 9.2267 9.3934 3.7766 2.5874 3.1302
H22 4.2055 2.7816 5.2235 2.1555 6.6152 1.0999 7.7372 2.1544 9.0967 2.7695 4.7346 4.3969 3.1012 2.5561 5.1059 5.3994 2.5094 3.0628 6.9656 6.7407 1.7561 7.6562 7.8548 2.5069 3.0604 9.9061 9.3934 9.2267 3.7766 3.1302 2.5874
H23 4.2023 5.2179 2.7773 6.6091 2.1529 7.7329 1.0987 9.0973 2.1568 10.2582 4.7330 4.3955 5.3938 5.1001 2.5503 3.0960 6.7326 6.9577 3.0604 2.5069 7.8548 7.6562 1.7547 9.1851 9.3512 2.5022 3.0762 2.5223 11.2070 10.3938 10.2436
H24 4.2023 5.2179 2.7773 6.6091 2.1529 7.7329 1.0987 9.0973 2.1568 10.2582 4.3955 4.7330 5.1001 5.3938 3.0960 2.5503 6.9577 6.7326 2.5069 3.0604 7.6562 7.8548 1.7547 9.3512 9.1851 2.5022 2.5223 3.0762 11.2070 10.2436 10.3938
H25 5.2179 4.2023 6.6091 2.7773 7.7329 2.1529 9.0973 1.0987 10.2582 2.1568 5.3938 5.1001 4.7330 4.3955 6.7326 6.9577 2.5503 3.0960 7.8548 7.6562 3.0604 2.5069 9.1851 9.3512 1.7547 11.2070 10.3938 10.2436 2.5022 3.0762 2.5223
H26 5.2179 4.2023 6.6091 2.7773 7.7329 2.1529 9.0973 1.0987 10.2582 2.1568 5.1001 5.3938 4.3955 4.7330 6.9577 6.7326 3.0960 2.5503 7.6562 7.8548 2.5069 3.0604 9.3512 9.1851 1.7547 11.2070 10.2436 10.3938 2.5022 2.5223 3.0762
H27 6.0299 7.2759 4.7266 8.5711 3.4996 9.8284 2.1801 11.1188 1.0948 12.3732 6.1967 6.1967 7.3774 7.3774 4.8826 4.8826 8.6882 8.6882 3.7766 3.7766 9.9061 9.9061 2.5022 2.5022 11.2070 11.2070 1.7687 1.7687 13.2766 12.4771 12.4771
H28 5.2586 6.6469 4.2357 7.7718 2.8128 9.1361 2.1743 10.3048 1.0961 11.6460 5.1435 5.4368 6.7677 6.9933 4.7618 4.4240 7.8924 7.6933 2.5874 3.1302 9.2267 9.3934 3.0762 2.5223 10.3938 10.2436 1.7687 1.7672 12.4771 11.7566 11.8887
H29 5.2586 6.6469 4.2357 7.7718 2.8128 9.1361 2.1743 10.3048 1.0961 11.6460 5.4368 5.1435 6.9933 6.7677 4.4240 4.7618 7.6933 7.8924 3.1302 2.5874 9.3934 9.2267 2.5223 3.0762 10.2436 10.3938 1.7687 1.7672 12.4771 11.8887 11.7566
H30 7.2759 6.0299 8.5711 4.7266 9.8284 3.4996 11.1188 2.1801 12.3732 1.0948 7.3774 7.3774 6.1967 6.1967 8.6882 8.6882 4.8826 4.8826 9.9061 9.9061 3.7766 3.7766 11.2070 11.2070 2.5022 2.5022 13.2766 12.4771 12.4771 1.7687 1.7687
H31 6.6469 5.2586 7.7718 4.2357 9.1361 2.8128 10.3048 2.1743 11.6460 1.0961 6.7677 6.9933 5.1435 5.4368 7.8924 7.6933 4.7618 4.4240 9.2267 9.3934 2.5874 3.1302 10.3938 10.2436 3.0762 2.5223 12.4771 11.7566 11.8887 1.7687 1.7672
H32 6.6469 5.2586 7.7718 4.2357 9.1361 2.8128 10.3048 2.1743 11.6460 1.0961 6.9933 6.7677 5.4368 5.1435 7.6933 7.8924 4.4240 4.7618 9.3934 9.2267 3.1302 2.5874 10.2436 10.3938 2.5223 3.0762 12.4771 11.8887 11.7566 1.7687 1.7672
Maximum atom distance is 13.2766Å 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 113.474 C1 C3 C5 113.651
C2 C1 C3 113.474 C2 C4 C6 113.651
C3 C5 C7 113.581 C4 C6 C8 113.581
C5 C7 C9 113.139 C6 C8 C10 113.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.276 C1 C2 H14 109.276
C1 C3 H15 109.242 C1 C3 H16 109.242
C2 C1 H11 109.276 C2 C1 H12 109.276
C2 C4 H17 109.242 C2 C4 H18 109.242
C3 C1 H11 109.288 C3 C1 H12 109.288
C3 C5 H19 109.313 C3 C5 H20 109.313
C4 C2 H13 109.288 C4 C2 H14 109.288
C4 C6 H21 109.313 C4 C6 H22 109.313
C5 C3 H15 109.240 C5 C3 H16 109.240
C5 C7 H23 109.164 C5 C7 H24 109.164
C6 C4 H17 109.240 C6 C4 H18 109.240
C6 C8 H25 109.164 C6 C8 H26 109.164
C7 C5 H19 109.210 C7 C5 H20 109.210
C7 C9 H27 111.655 C7 C9 H28 111.106
C7 C9 H29 111.106 C8 C6 H21 109.210
C8 C6 H22 109.210 C8 C10 H30 111.655
C8 C10 H31 111.106 C8 C10 H32 111.106
C9 C7 H23 109.570 C9 C7 H24 109.570
C10 C8 H25 109.570 C10 C8 H26 109.570
H11 C1 H12 105.965 H13 C2 H14 105.965
H15 C3 H16 105.938 H17 C4 H18 105.938
H19 C5 H20 105.930 H21 C6 H22 105.930
H23 C7 H24 105.983 H25 C8 H26 105.983
H27 C9 H28 107.667 H27 C9 H29 107.667
H28 C9 H29 107.445 H30 C10 H31 107.667
H30 C10 H32 107.667 H31 C10 H32 107.445

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