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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

MP3/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.7650 0.0000   0.6495 -0.4041 0.0000
C2 -0.0001 -0.7650 0.0000   -0.6495 0.4041 0.0000
C3 -1.4057 1.3687 0.0000   0.4195 -1.9166 0.0000
C4 1.4057 -1.3687 0.0000   -0.4195 1.9166 0.0000
C5 -1.4057 2.8984 0.0000   1.7183 -2.7247 0.0000
C6 1.4057 -2.8984 0.0000   -1.7183 2.7247 0.0000
C7 -2.8107 3.5033 0.0000   1.4896 -4.2373 0.0000
C8 2.8107 -3.5033 0.0000   -1.4896 4.2373 0.0000
C9 -2.8002 5.0323 0.0000   2.7932 -5.0362 0.0000
C10 2.8002 -5.0323 0.0000   -2.7932 5.0362 0.0000
H11 0.5511 1.1280 0.8788   1.2489 -0.1280 0.8788
H12 0.5511 1.1280 -0.8788   1.2489 -0.1280 -0.8788
H13 -0.5511 -1.1280 0.8788   -1.2489 0.1280 0.8788
H14 -0.5511 -1.1280 -0.8788   -1.2489 0.1280 -0.8788
H15 -1.9567 1.0057 -0.8789   -0.1798 -2.1926 -0.8789
H16 -1.9567 1.0057 0.8789   -0.1798 -2.1926 0.8789
H17 1.9567 -1.0057 -0.8789   0.1798 2.1926 -0.8789
H18 1.9567 -1.0057 0.8789   0.1798 2.1926 0.8789
H19 -0.8548 3.2620 0.8788   2.3180 -2.4492 0.8788
H20 -0.8548 3.2620 -0.8788   2.3180 -2.4492 -0.8788
H21 0.8548 -3.2620 0.8788   -2.3180 2.4492 0.8788
H22 0.8548 -3.2620 -0.8788   -2.3180 2.4492 -0.8788
H23 -3.3596 3.1391 -0.8783   0.8904 -4.5109 -0.8783
H24 -3.3596 3.1391 0.8783   0.8904 -4.5109 0.8783
H25 3.3596 -3.1391 -0.8783   -0.8904 4.5109 -0.8783
H26 3.3596 -3.1391 0.8783   -0.8904 4.5109 0.8783
H27 -3.8165 5.4392 0.0000   2.6018 -6.1140 0.0000
H28 -2.2827 5.4188 0.8846   3.3949 -4.8010 0.8846
H29 -2.2827 5.4188 -0.8846   3.3949 -4.8010 -0.8846
H30 3.8165 -5.4392 0.0000   -2.6018 6.1140 0.0000
H31 2.2827 -5.4188 0.8846   -3.3949 4.8010 0.8846
H32 2.2827 -5.4188 -0.8846   -3.3949 4.8010 -0.8846
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 1.5299 1.5299 2.5550 2.5549 3.9238 3.9242 5.1106 5.1041 6.4381 1.0990 1.0990 2.1586 2.1586 2.1585 2.1585 2.7813 2.7813 2.7818 2.7818 4.2094 4.2094 4.2066 4.2066 5.2249 5.2249 6.0345 5.2585 5.2585 7.2840 6.6507 6.6507
C2 1.5299 2.5550 1.5299 3.9238 2.5549 5.1106 3.9242 6.4381 5.1041 2.1586 2.1586 1.0990 1.0990 2.7813 2.7813 2.1585 2.1585 4.2094 4.2094 2.7818 2.7818 5.2249 5.2249 4.2066 4.2066 7.2840 6.6507 6.6507 6.0345 5.2585 5.2585
C3 1.5299 2.5550 3.9239 1.5297 5.1100 2.5555 6.4432 3.9200 7.6591 2.1585 2.1585 2.7814 2.7814 1.0990 1.0990 4.2090 4.2090 2.1588 2.1588 5.2274 5.2274 2.7791 2.7791 6.6182 6.6182 4.7309 4.2374 4.2374 8.5801 7.7754 7.7754
C4 2.5550 1.5299 3.9239 5.1100 1.5297 6.4432 2.5555 7.6591 3.9200 2.7814 2.7814 2.1585 2.1585 4.2090 4.2090 1.0990 1.0990 5.2274 5.2274 2.1588 2.1588 6.6182 6.6182 2.7791 2.7791 8.5801 7.7754 7.7754 4.7309 4.2374 4.2374
C5 2.5549 3.9238 1.5297 5.1100 6.4426 1.5297 7.6655 2.5491 8.9769 2.7813 2.7813 4.2089 4.2089 2.1583 2.1583 5.2268 5.2268 1.0991 1.0991 6.6206 6.6206 2.1557 2.1557 7.7415 7.7415 3.5025 2.8115 2.8115 9.8380 9.1413 9.1413
C6 3.9238 2.5549 5.1100 1.5297 6.4426 7.6655 1.5297 8.9769 2.5491 4.2089 4.2089 2.7813 2.7813 5.2268 5.2268 2.1583 2.1583 6.6206 6.6206 1.0991 1.0991 7.7415 7.7415 2.1557 2.1557 9.8380 9.1413 9.1413 3.5025 2.8115 2.8115
C7 3.9242 5.1106 2.5555 6.4432 1.5297 7.6655 8.9830 1.5290 10.2147 4.2091 4.2091 5.2275 5.2275 2.7821 2.7821 6.6205 6.6205 2.1578 2.1578 7.7446 7.7446 1.0979 1.0979 9.1086 9.1086 2.1816 2.1750 2.1750 11.1305 10.3117 10.3117
C8 5.1106 3.9242 6.4432 2.5555 7.6655 1.5297 8.9830 10.2147 1.5290 5.2275 5.2275 4.2091 4.2091 6.6205 6.6205 2.7821 2.7821 7.7446 7.7446 2.1578 2.1578 9.1086 9.1086 1.0979 1.0979 11.1305 10.3117 10.3117 2.1816 2.1750 2.1750
C9 5.1041 6.4381 3.9200 7.6591 2.5491 8.9769 1.5290 10.2147 11.5178 5.2199 5.2199 6.6166 6.6166 4.2068 4.2068 7.7368 7.7368 2.7732 2.7732 9.1064 9.1064 2.1606 2.1606 10.2707 10.2707 1.0947 1.0954 1.0954 12.3868 11.6552 11.6552
C10 6.4381 5.1041 7.6591 3.9200 8.9769 2.5491 10.2147 1.5290 11.5178 6.6166 6.6166 5.2199 5.2199 7.7368 7.7368 4.2068 4.2068 9.1064 9.1064 2.7732 2.7732 10.2707 10.2707 2.1606 2.1606 12.3868 11.6552 11.6552 1.0947 1.0954 1.0954
H11 1.0990 2.1586 2.1585 2.7814 2.7813 4.2089 4.2091 5.2275 5.2199 6.6166 1.7577 2.5108 3.0649 3.0649 2.5107 3.1012 2.5550 2.5555 3.1016 4.4005 4.7385 4.7356 4.3975 5.4022 5.1084 6.1996 5.1422 5.4362 7.3867 6.7719 6.9978
H12 1.0990 2.1586 2.1585 2.7814 2.7813 4.2089 4.2091 5.2275 5.2199 6.6166 1.7577 3.0649 2.5108 2.5107 3.0649 2.5550 3.1012 3.1016 2.5555 4.7385 4.4005 4.3975 4.7356 5.1084 5.4022 6.1996 5.4362 5.1422 7.3867 6.9978 6.7719
H13 2.1586 1.0990 2.7814 2.1585 4.2089 2.7813 5.2275 4.2091 6.6166 5.2199 2.5108 3.0649 1.7577 3.1012 2.5550 3.0649 2.5107 4.4005 4.7385 2.5555 3.1016 5.4022 5.1084 4.7356 4.3975 7.3867 6.7719 6.9978 6.1996 5.1422 5.4362
H14 2.1586 1.0990 2.7814 2.1585 4.2089 2.7813 5.2275 4.2091 6.6166 5.2199 3.0649 2.5108 1.7577 2.5550 3.1012 2.5107 3.0649 4.7385 4.4005 3.1016 2.5555 5.1084 5.4022 4.3975 4.7356 7.3867 6.9978 6.7719 6.1996 5.4362 5.1422
H15 2.1585 2.7813 1.0990 4.2090 2.1583 5.2268 2.7821 6.6205 4.2068 7.7368 3.0649 2.5107 3.1012 2.5550 1.7577 4.4000 4.7381 3.0650 2.5110 5.4044 5.1106 2.5534 3.0996 6.7411 6.9663 4.8875 4.7636 4.4252 8.6971 7.8966 7.6972
H16 2.1585 2.7813 1.0990 4.2090 2.1583 5.2268 2.7821 6.6205 4.2068 7.7368 2.5107 3.0649 2.5550 3.1012 1.7577 4.7381 4.4000 2.5110 3.0650 5.1106 5.4044 3.0996 2.5534 6.9663 6.7411 4.8875 4.4252 4.7636 8.6971 7.6972 7.8966
H17 2.7813 2.1585 4.2090 1.0990 5.2268 2.1583 6.6205 2.7821 7.7368 4.2068 3.1012 2.5550 3.0649 2.5107 4.4000 4.7381 1.7577 5.4044 5.1106 3.0650 2.5110 6.7411 6.9663 2.5534 3.0996 8.6971 7.8966 7.6972 4.8875 4.7636 4.4252
H18 2.7813 2.1585 4.2090 1.0990 5.2268 2.1583 6.6205 2.7821 7.7368 4.2068 2.5550 3.1012 2.5107 3.0649 4.7381 4.4000 1.7577 5.1106 5.4044 2.5110 3.0650 6.9663 6.7411 3.0996 2.5534 8.6971 7.6972 7.8966 4.8875 4.4252 4.7636
H19 2.7818 4.2094 2.1588 5.2274 1.0991 6.6206 2.1578 7.7446 2.7732 9.1064 2.5555 3.1016 4.4005 4.7385 3.0650 2.5110 5.4044 5.1106 1.7577 6.7443 6.9696 3.0621 2.5078 7.8628 7.6639 3.7794 2.5867 3.1306 9.9149 9.2304 9.3974
H20 2.7818 4.2094 2.1588 5.2274 1.0991 6.6206 2.1578 7.7446 2.7732 9.1064 3.1016 2.5555 4.7385 4.4005 2.5110 3.0650 5.1106 5.4044 1.7577 6.9696 6.7443 2.5078 3.0621 7.6639 7.8628 3.7794 3.1306 2.5867 9.9149 9.3974 9.2304
H21 4.2094 2.7818 5.2274 2.1588 6.6206 1.0991 7.7446 2.1578 9.1064 2.7732 4.4005 4.7385 2.5555 3.1016 5.4044 5.1106 3.0650 2.5110 6.7443 6.9696 1.7577 7.8628 7.6639 3.0621 2.5078 9.9149 9.2304 9.3974 3.7794 2.5867 3.1306
H22 4.2094 2.7818 5.2274 2.1588 6.6206 1.0991 7.7446 2.1578 9.1064 2.7732 4.7385 4.4005 3.1016 2.5555 5.1106 5.4044 2.5110 3.0650 6.9696 6.7443 1.7577 7.6639 7.8628 2.5078 3.0621 9.9149 9.3974 9.2304 3.7794 3.1306 2.5867
H23 4.2066 5.2249 2.7791 6.6182 2.1557 7.7415 1.0979 9.1086 2.1606 10.2707 4.7356 4.3975 5.4022 5.1084 2.5534 3.0996 6.7411 6.9663 3.0621 2.5078 7.8628 7.6639 1.7565 9.1959 9.3622 2.5041 3.0765 2.5213 11.2186 10.4011 10.2506
H24 4.2066 5.2249 2.7791 6.6182 2.1557 7.7415 1.0979 9.1086 2.1606 10.2707 4.3975 4.7356 5.1084 5.4022 3.0996 2.5534 6.9663 6.7411 2.5078 3.0621 7.6639 7.8628 1.7565 9.3622 9.1959 2.5041 2.5213 3.0765 11.2186 10.2506 10.4011
H25 5.2249 4.2066 6.6182 2.7791 7.7415 2.1557 9.1086 1.0979 10.2707 2.1606 5.4022 5.1084 4.7356 4.3975 6.7411 6.9663 2.5534 3.0996 7.8628 7.6639 3.0621 2.5078 9.1959 9.3622 1.7565 11.2186 10.4011 10.2506 2.5041 3.0765 2.5213
H26 5.2249 4.2066 6.6182 2.7791 7.7415 2.1557 9.1086 1.0979 10.2707 2.1606 5.1084 5.4022 4.3975 4.7356 6.9663 6.7411 3.0996 2.5534 7.6639 7.8628 2.5078 3.0621 9.3622 9.1959 1.7565 11.2186 10.2506 10.4011 2.5041 2.5213 3.0765
H27 6.0345 7.2840 4.7309 8.5801 3.5025 9.8380 2.1816 11.1305 1.0947 12.3868 6.1996 6.1996 7.3867 7.3867 4.8875 4.8875 8.6971 8.6971 3.7794 3.7794 9.9149 9.9149 2.5041 2.5041 11.2186 11.2186 1.7708 1.7708 13.2892 12.4852 12.4852
H28 5.2585 6.6507 4.2374 7.7754 2.8115 9.1413 2.1750 10.3117 1.0954 11.6552 5.1422 5.4362 6.7719 6.9978 4.7636 4.4252 7.8966 7.6972 2.5867 3.1306 9.2304 9.3974 3.0765 2.5213 10.4011 10.2506 1.7708 1.7693 12.4852 11.7600 11.8924
H29 5.2585 6.6507 4.2374 7.7754 2.8115 9.1413 2.1750 10.3117 1.0954 11.6552 5.4362 5.1422 6.9978 6.7719 4.4252 4.7636 7.6972 7.8966 3.1306 2.5867 9.3974 9.2304 2.5213 3.0765 10.2506 10.4011 1.7708 1.7693 12.4852 11.8924 11.7600
H30 7.2840 6.0345 8.5801 4.7309 9.8380 3.5025 11.1305 2.1816 12.3868 1.0947 7.3867 7.3867 6.1996 6.1996 8.6971 8.6971 4.8875 4.8875 9.9149 9.9149 3.7794 3.7794 11.2186 11.2186 2.5041 2.5041 13.2892 12.4852 12.4852 1.7708 1.7708
H31 6.6507 5.2585 7.7754 4.2374 9.1413 2.8115 10.3117 2.1750 11.6552 1.0954 6.7719 6.9978 5.1422 5.4362 7.8966 7.6972 4.7636 4.4252 9.2304 9.3974 2.5867 3.1306 10.4011 10.2506 3.0765 2.5213 12.4852 11.7600 11.8924 1.7708 1.7693
H32 6.6507 5.2585 7.7754 4.2374 9.1413 2.8115 10.3117 2.1750 11.6552 1.0954 6.9978 6.7719 5.4362 5.1422 7.6972 7.8966 4.4252 4.7636 9.3974 9.2304 3.1306 2.5867 10.2506 10.4011 2.5213 3.0765 12.4852 11.8924 11.7600 1.7708 1.7693
Maximum atom distance is 13.2892Å 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 113.238 C1 C3 C5 113.244
C2 C1 C3 113.238 C2 C4 C6 113.244
C3 C5 C7 113.294 C4 C6 C8 113.294
C5 C7 C9 112.902 C6 C8 C10 112.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.291 C1 C2 H14 109.291
C1 C3 H15 109.288 C1 C3 H16 109.288
C2 C1 H11 109.291 C2 C1 H12 109.291
C2 C4 H17 109.288 C2 C4 H18 109.288
C3 C1 H11 109.289 C3 C1 H12 109.289
C3 C5 H19 109.317 C3 C5 H20 109.317
C4 C2 H13 109.289 C4 C2 H14 109.289
C4 C6 H21 109.317 C4 C6 H22 109.317
C5 C3 H15 109.288 C5 C3 H16 109.288
C5 C7 H23 109.151 C5 C7 H24 109.151
C6 C4 H17 109.288 C6 C4 H18 109.288
C6 C8 H25 109.151 C6 C8 H26 109.151
C7 C5 H19 109.239 C7 C5 H20 109.239
C7 C9 H27 111.430 C7 C9 H28 110.862
C7 C9 H29 110.862 C8 C6 H21 109.239
C8 C6 H22 109.239 C8 C10 H30 111.430
C8 C10 H31 110.862 C8 C10 H32 110.862
C9 C7 H23 109.581 C9 C7 H24 109.581
C10 C8 H25 109.581 C10 C8 H26 109.581
H11 C1 H12 106.201 H13 C2 H14 106.201
H15 C3 H16 106.202 H17 C4 H18 106.202
H19 C5 H20 106.188 H21 C6 H22 106.188
H23 C7 H24 106.256 H25 C8 H26 106.256
H27 C9 H28 107.905 H27 C9 H29 107.905
H28 C9 H29 107.726 H30 C10 H31 107.905
H30 C10 H32 107.905 H31 C10 H32 107.726

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