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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

B3PW91/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0009 0.7699 0.0000   0.6520 -0.4093 0.0000
C2 -0.0009 -0.7699 0.0000   -0.6520 0.4093 0.0000
C3 -1.4199 1.3631 0.0000   0.3972 -1.9278 0.0000
C4 1.4199 -1.3631 0.0000   -0.3972 1.9278 0.0000
C5 -1.4199 2.9026 0.0000   1.7001 -2.7479 0.0000
C6 1.4199 -2.9026 0.0000   -1.7001 2.7479 0.0000
C7 -2.8406 3.4964 0.0000   1.4458 -4.2665 0.0000
C8 2.8406 -3.4964 0.0000   -1.4458 4.2665 0.0000
C9 -2.8251 5.0352 0.0000   2.7564 -5.0731 0.0000
C10 2.8251 -5.0352 0.0000   -2.7564 5.0731 0.0000
H11 0.5449 1.1315 0.8852   1.2478 -0.1416 0.8852
H12 0.5449 1.1315 -0.8852   1.2478 -0.1416 -0.8852
H13 -0.5449 -1.1315 0.8852   -1.2478 0.1416 0.8852
H14 -0.5449 -1.1315 -0.8852   -1.2478 0.1416 -0.8852
H15 -1.9637 1.0009 -0.8852   -0.1990 -2.1951 -0.8852
H16 -1.9637 1.0009 0.8852   -0.1990 -2.1951 0.8852
H17 1.9637 -1.0009 -0.8852   0.1990 2.1951 -0.8852
H18 1.9637 -1.0009 0.8852   0.1990 2.1951 0.8852
H19 -0.8764 3.2655 0.8851   2.2968 -2.4812 0.8851
H20 -0.8764 3.2655 -0.8851   2.2968 -2.4812 -0.8851
H21 0.8764 -3.2655 0.8851   -2.2968 2.4812 0.8851
H22 0.8764 -3.2655 -0.8851   -2.2968 2.4812 -0.8851
H23 -3.3826 3.1322 -0.8843   0.8488 -4.5312 -0.8843
H24 -3.3826 3.1322 0.8843   0.8488 -4.5312 0.8843
H25 3.3826 -3.1322 -0.8843   -0.8488 4.5312 -0.8843
H26 3.3826 -3.1322 0.8843   -0.8488 4.5312 0.8843
H27 -3.8429 5.4433 0.0000   2.5596 -6.1519 0.0000
H28 -2.3035 5.4140 0.8880   3.3548 -4.8335 0.8880
H29 -2.3035 5.4140 -0.8880   3.3548 -4.8335 -0.8880
H30 3.8429 -5.4433 0.0000   -2.5596 6.1519 0.0000
H31 2.3035 -5.4140 0.8880   -3.3548 4.8335 0.8880
H32 2.3035 -5.4140 -0.8880   -3.3548 4.8335 -0.8880
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 1.5398 1.5397 2.5618 2.5627 3.9371 3.9380 5.1249 5.1166 6.4556 1.1001 1.1001 2.1672 2.1672 2.1672 2.1672 2.7878 2.7878 2.7894 2.7894 4.2230 4.2230 4.2203 4.2203 5.2387 5.2387 6.0511 5.2599 5.2599 7.3051 6.6582 6.6582
C2 1.5398 2.5618 1.5397 3.9371 2.5627 5.1249 3.9380 6.4556 5.1166 2.1672 2.1672 1.1001 1.1001 2.7878 2.7878 2.1672 2.1672 4.2230 4.2230 2.7894 2.7894 5.2387 5.2387 4.2203 4.2203 7.3051 6.6582 6.6582 6.0511 5.2599 5.2599
C3 1.5397 2.5618 3.9365 1.5395 5.1245 2.5631 6.4627 3.9318 7.6784 2.1674 2.1674 2.7878 2.7878 1.1002 1.1002 4.2214 4.2214 2.1675 2.1675 5.2421 5.2421 2.7864 2.7864 6.6373 6.6373 4.7454 4.2402 4.2402 8.6037 7.7834 7.7834
C4 2.5618 1.5397 3.9365 5.1245 1.5395 6.4627 2.5631 7.6784 3.9318 2.7878 2.7878 2.1674 2.1674 4.2214 4.2214 1.1002 1.1002 5.2421 5.2421 2.1675 2.1675 6.6373 6.6373 2.7864 2.7864 8.6037 7.7834 7.7834 4.7454 4.2402 4.2402
C5 2.5627 3.9371 1.5395 5.1245 6.4625 1.5398 7.6876 2.5540 9.0016 2.7894 2.7894 4.2217 4.2217 2.1670 2.1670 5.2411 5.2411 1.1002 1.1002 6.6409 6.6409 2.1649 2.1649 7.7630 7.7630 3.5108 2.8065 2.8065 9.8667 9.1552 9.1552
C6 3.9371 2.5627 5.1245 1.5395 6.4625 7.6876 1.5398 9.0016 2.5540 4.2217 4.2217 2.7894 2.7894 5.2411 5.2411 2.1670 2.1670 6.6409 6.6409 1.1002 1.1002 7.7630 7.7630 2.1649 2.1649 9.8667 9.1552 9.1552 3.5108 2.8065 2.8065
C7 3.9380 5.1249 2.5631 6.4627 1.5398 7.6876 9.0097 1.5390 10.2415 4.2235 4.2235 5.2413 5.2413 2.7893 2.7893 6.6400 6.6400 2.1668 2.1668 7.7667 7.7667 1.0993 1.0993 9.1350 9.1350 2.1898 2.1805 2.1805 11.1618 10.3269 10.3269
C8 5.1249 3.9380 6.4627 2.5631 7.6876 1.5398 9.0097 10.2415 1.5390 5.2413 5.2413 4.2235 4.2235 6.6400 6.6400 2.7893 2.7893 7.7667 7.7667 2.1668 2.1668 9.1350 9.1350 1.0993 1.0993 11.1618 10.3269 10.3269 2.1898 2.1805 2.1805
C9 5.1166 6.4556 3.9318 7.6784 2.5540 9.0016 1.5390 10.2415 11.5472 5.2326 5.2326 6.6341 6.6341 4.2192 4.2192 7.7557 7.7557 2.7772 2.7772 9.1316 9.1316 2.1713 2.1713 10.2968 10.2968 1.0966 1.0973 1.0973 12.4202 11.6738 11.6738
C10 6.4556 5.1166 7.6784 3.9318 9.0016 2.5540 10.2415 1.5390 11.5472 6.6341 6.6341 5.2326 5.2326 7.7557 7.7557 4.2192 4.2192 9.1316 9.1316 2.7772 2.7772 10.2968 10.2968 2.1713 2.1713 12.4202 11.6738 11.6738 1.0966 1.0973 1.0973
H11 1.1001 2.1672 2.1674 2.7878 2.7894 4.2217 4.2235 5.2413 5.2326 6.6341 1.7705 2.5117 3.0730 3.0732 2.5120 3.1136 2.5612 2.5640 3.1158 4.4094 4.7515 4.7497 4.4077 5.4187 5.1217 6.2152 5.1433 5.4404 7.4087 6.7776 7.0058
H12 1.1001 2.1672 2.1674 2.7878 2.7894 4.2217 4.2235 5.2413 5.2326 6.6341 1.7705 3.0730 2.5117 2.5120 3.0732 2.5612 3.1136 3.1158 2.5640 4.7515 4.4094 4.4077 4.7497 5.1217 5.4187 6.2152 5.4404 5.1433 7.4087 7.0058 6.7776
H13 2.1672 1.1001 2.7878 2.1674 4.2217 2.7894 5.2413 4.2235 6.6341 5.2326 2.5117 3.0730 1.7705 3.1136 2.5612 3.0732 2.5120 4.4094 4.7515 2.5640 3.1158 5.4187 5.1217 4.7497 4.4077 7.4087 6.7776 7.0058 6.2152 5.1433 5.4404
H14 2.1672 1.1001 2.7878 2.1674 4.2217 2.7894 5.2413 4.2235 6.6341 5.2326 3.0730 2.5117 1.7705 2.5612 3.1136 2.5120 3.0732 4.7515 4.4094 3.1158 2.5640 5.1217 5.4187 4.4077 4.7497 7.4087 7.0058 6.7776 6.2152 5.4404 5.1433
H15 2.1672 2.7878 1.1002 4.2214 2.1670 5.2411 2.7893 6.6400 4.2192 7.7557 3.0732 2.5120 3.1136 2.5612 1.7704 4.4081 4.7503 3.0732 2.5121 5.4223 5.1252 2.5604 3.1124 6.7576 6.9854 4.9041 4.7682 4.4262 8.7194 7.9060 7.7045
H16 2.1672 2.7878 1.1002 4.2214 2.1670 5.2411 2.7893 6.6400 4.2192 7.7557 2.5120 3.0732 2.5612 3.1136 1.7704 4.7503 4.4081 2.5121 3.0732 5.1252 5.4223 3.1124 2.5604 6.9854 6.7576 4.9041 4.4262 4.7682 8.7194 7.7045 7.9060
H17 2.7878 2.1672 4.2214 1.1002 5.2411 2.1670 6.6400 2.7893 7.7557 4.2192 3.1136 2.5612 3.0732 2.5120 4.4081 4.7503 1.7704 5.4223 5.1252 3.0732 2.5121 6.7576 6.9854 2.5604 3.1124 8.7194 7.9060 7.7045 4.9041 4.7682 4.4262
H18 2.7878 2.1672 4.2214 1.1002 5.2411 2.1670 6.6400 2.7893 7.7557 4.2192 2.5612 3.1136 2.5120 3.0732 4.7503 4.4081 1.7704 5.1252 5.4223 2.5121 3.0732 6.9854 6.7576 3.1124 2.5604 8.7194 7.7045 7.9060 4.9041 4.4262 4.7682
H19 2.7894 4.2230 2.1675 5.2421 1.1002 6.6409 2.1668 7.7667 2.7772 9.1316 2.5640 3.1158 4.4094 4.7515 3.0732 2.5121 5.4223 5.1252 1.7701 6.7620 6.9899 3.0708 2.5098 7.8867 7.6856 3.7850 2.5793 3.1300 9.9447 9.2436 9.4122
H20 2.7894 4.2230 2.1675 5.2421 1.1002 6.6409 2.1668 7.7667 2.7772 9.1316 3.1158 2.5640 4.7515 4.4094 2.5121 3.0732 5.1252 5.4223 1.7701 6.9899 6.7620 2.5098 3.0708 7.6856 7.8867 3.7850 3.1300 2.5793 9.9447 9.4122 9.2436
H21 4.2230 2.7894 5.2421 2.1675 6.6409 1.1002 7.7667 2.1668 9.1316 2.7772 4.4094 4.7515 2.5640 3.1158 5.4223 5.1252 3.0732 2.5121 6.7620 6.9899 1.7701 7.8867 7.6856 3.0708 2.5098 9.9447 9.2436 9.4122 3.7850 2.5793 3.1300
H22 4.2230 2.7894 5.2421 2.1675 6.6409 1.1002 7.7667 2.1668 9.1316 2.7772 4.7515 4.4094 3.1158 2.5640 5.1252 5.4223 2.5121 3.0732 6.9899 6.7620 1.7701 7.6856 7.8867 2.5098 3.0708 9.9447 9.4122 9.2436 3.7850 3.1300 2.5793
H23 4.2203 5.2387 2.7864 6.6373 2.1649 7.7630 1.0993 9.1350 2.1713 10.2968 4.7497 4.4077 5.4187 5.1217 2.5604 3.1124 6.7576 6.9854 3.0708 2.5098 7.8867 7.6856 1.7686 9.2201 9.3882 2.5170 3.0842 2.5242 11.2485 10.4168 10.2650
H24 4.2203 5.2387 2.7864 6.6373 2.1649 7.7630 1.0993 9.1350 2.1713 10.2968 4.4077 4.7497 5.1217 5.4187 3.1124 2.5604 6.9854 6.7576 2.5098 3.0708 7.6856 7.8867 1.7686 9.3882 9.2201 2.5170 2.5242 3.0842 11.2485 10.2650 10.4168
H25 5.2387 4.2203 6.6373 2.7864 7.7630 2.1649 9.1350 1.0993 10.2968 2.1713 5.4187 5.1217 4.7497 4.4077 6.7576 6.9854 2.5604 3.1124 7.8867 7.6856 3.0708 2.5098 9.2201 9.3882 1.7686 11.2485 10.4168 10.2650 2.5170 3.0842 2.5242
H26 5.2387 4.2203 6.6373 2.7864 7.7630 2.1649 9.1350 1.0993 10.2968 2.1713 5.1217 5.4187 4.4077 4.7497 6.9854 6.7576 3.1124 2.5604 7.6856 7.8867 2.5098 3.0708 9.3882 9.2201 1.7686 11.2485 10.2650 10.4168 2.5170 2.5242 3.0842
H27 6.0511 7.3051 4.7454 8.6037 3.5108 9.8667 2.1898 11.1618 1.0966 12.4202 6.2152 6.2152 7.4087 7.4087 4.9041 4.9041 8.7194 8.7194 3.7850 3.7850 9.9447 9.9447 2.5170 2.5170 11.2485 11.2485 1.7774 1.7774 13.3263 12.5079 12.5079
H28 5.2599 6.6582 4.2402 7.7834 2.8065 9.1552 2.1805 10.3269 1.0973 11.6738 5.1433 5.4404 6.7776 7.0058 4.7682 4.4262 7.9060 7.7045 2.5793 3.1300 9.2436 9.4122 3.0842 2.5242 10.4168 10.2650 1.7774 1.7761 12.5079 11.7674 11.9006
H29 5.2599 6.6582 4.2402 7.7834 2.8065 9.1552 2.1805 10.3269 1.0973 11.6738 5.4404 5.1433 7.0058 6.7776 4.4262 4.7682 7.7045 7.9060 3.1300 2.5793 9.4122 9.2436 2.5242 3.0842 10.2650 10.4168 1.7774 1.7761 12.5079 11.9006 11.7674
H30 7.3051 6.0511 8.6037 4.7454 9.8667 3.5108 11.1618 2.1898 12.4202 1.0966 7.4087 7.4087 6.2152 6.2152 8.7194 8.7194 4.9041 4.9041 9.9447 9.9447 3.7850 3.7850 11.2485 11.2485 2.5170 2.5170 13.3263 12.5079 12.5079 1.7774 1.7774
H31 6.6582 5.2599 7.7834 4.2402 9.1552 2.8065 10.3269 2.1805 11.6738 1.0973 6.7776 7.0058 5.1433 5.4404 7.9060 7.7045 4.7682 4.4262 9.2436 9.4122 2.5793 3.1300 10.4168 10.2650 3.0842 2.5242 12.5079 11.7674 11.9006 1.7774 1.7761
H32 6.6582 5.2599 7.7834 4.2402 9.1552 2.8065 10.3269 2.1805 11.6738 1.0973 7.0058 6.7776 5.4404 5.1433 7.7045 7.9060 4.4262 4.7682 9.4122 9.2436 3.1300 2.5793 10.2650 10.4168 2.5242 3.0842 12.5079 11.9006 11.7674 1.7774 1.7761
Maximum atom distance is 13.3263Å 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 112.591 C1 C3 C5 112.660
C2 C1 C3 112.591 C2 C4 C6 112.660
C3 C5 C7 112.683 C4 C6 C8 112.683
C5 C7 C9 112.104 C6 C8 C10 112.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.224 C1 C2 H14 109.224
C1 C3 H15 109.225 C1 C3 H16 109.225
C2 C1 H11 109.224 C2 C1 H12 109.224
C2 C4 H17 109.225 C2 C4 H18 109.225
C3 C1 H11 109.248 C3 C1 H12 109.248
C3 C5 H19 109.259 C3 C5 H20 109.259
C4 C2 H13 109.248 C4 C2 H14 109.248
C4 C6 H21 109.259 C4 C6 H22 109.259
C5 C3 H15 109.219 C5 C3 H16 109.219
C5 C7 H23 109.098 C5 C7 H24 109.098
C6 C4 H17 109.219 C6 C4 H18 109.219
C6 C8 H25 109.098 C6 C8 H26 109.098
C7 C5 H19 109.186 C7 C5 H20 109.186
C7 C9 H27 111.270 C7 C9 H28 110.485
C7 C9 H29 110.485 C8 C6 H21 109.186
C8 C6 H22 109.186 C8 C10 H30 111.270
C8 C10 H31 110.485 C8 C10 H32 110.485
C9 C7 H23 109.650 C9 C7 H24 109.650
C10 C8 H25 109.650 C10 C8 H26 109.650
H11 C1 H12 107.156 H13 C2 H14 107.156
H15 C3 H16 107.140 H17 C4 H18 107.140
H19 C5 H20 107.112 H21 C6 H22 107.112
H23 C7 H24 107.110 H25 C8 H26 107.110
H27 C9 H28 108.222 H27 C9 H29 108.222
H28 C9 H29 108.052 H30 C10 H31 108.222
H30 C10 H32 108.222 H31 C10 H32 108.052

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