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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/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0019 0.7636 0.0000   0.6478 -0.4043 0.0000
C2 0.0019 -0.7636 0.0000   -0.6478 0.4043 0.0000
C3 -1.4021 1.3729 0.0000   0.4273 -1.9153 0.0000
C4 1.4021 -1.3729 0.0000   -0.4273 1.9153 0.0000
C5 -1.4110 2.8998 0.0000   1.7200 -2.7279 0.0000
C6 1.4110 -2.8998 0.0000   -1.7200 2.7279 0.0000
C7 -2.8125 3.5069 0.0000   1.4969 -4.2388 0.0000
C8 2.8125 -3.5069 0.0000   -1.4969 4.2388 0.0000
C9 -2.8125 5.0319 0.0000   2.7927 -5.0429 0.0000
C10 2.8125 -5.0319 0.0000   -2.7927 5.0429 0.0000
H11 0.5565 1.1303 0.8815   1.2538 -0.1231 0.8815
H12 0.5565 1.1303 -0.8815   1.2538 -0.1231 -0.8815
H13 -0.5565 -1.1303 0.8815   -1.2538 0.1231 0.8815
H14 -0.5565 -1.1303 -0.8815   -1.2538 0.1231 -0.8815
H15 -1.9601 1.0049 -0.8813   -0.1796 -2.1953 -0.8813
H16 -1.9601 1.0049 0.8813   -0.1796 -2.1953 0.8813
H17 1.9601 -1.0049 -0.8813   0.1796 2.1953 -0.8813
H18 1.9601 -1.0049 0.8813   0.1796 2.1953 0.8813
H19 -0.8537 3.2690 0.8815   2.3275 -2.4490 0.8815
H20 -0.8537 3.2690 -0.8815   2.3275 -2.4490 -0.8815
H21 0.8537 -3.2690 0.8815   -2.3275 2.4490 0.8815
H22 0.8537 -3.2690 -0.8815   -2.3275 2.4490 -0.8815
H23 -3.3683 3.1372 -0.8810   0.8897 -4.5162 -0.8810
H24 -3.3683 3.1372 0.8810   0.8897 -4.5162 0.8810
H25 3.3683 -3.1372 -0.8810   -0.8897 4.5162 -0.8810
H26 3.3683 -3.1372 0.8810   -0.8897 4.5162 0.8810
H27 -3.8361 5.4381 0.0000   2.5981 -6.1269 0.0000
H28 -2.2958 5.4325 0.8881   3.4054 -4.8151 0.8881
H29 -2.2958 5.4325 -0.8881   3.4054 -4.8151 -0.8881
H30 3.8361 -5.4381 0.0000   -2.5981 6.1269 0.0000
H31 2.2958 -5.4325 0.8881   -3.4054 4.8151 0.8881
H32 2.2958 -5.4325 -0.8881   -3.4054 4.8151 -0.8881
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 1.5272 1.5271 2.5566 2.5591 3.9264 3.9275 5.1145 5.1106 6.4427 1.1060 1.1060 2.1613 2.1613 2.1608 2.1608 2.7845 2.7845 2.7892 2.7892 4.2155 4.2155 4.2122 4.2122 5.2298 5.2298 6.0459 5.2772 5.2772 7.2933 6.6678 6.6678
C2 1.5272 2.5566 1.5271 3.9264 2.5591 5.1145 3.9275 6.4427 5.1106 2.1613 2.1613 1.1060 1.1060 2.7845 2.7845 2.1608 2.1608 4.2155 4.2155 2.7892 2.7892 5.2298 5.2298 4.2122 4.2122 7.2933 6.6678 6.6678 6.0459 5.2772 5.2772
C3 1.5271 2.5566 3.9248 1.5269 5.1157 2.5579 6.4479 3.9214 7.6671 2.1615 2.1615 2.7854 2.7854 1.1061 1.1061 4.2113 4.2113 2.1617 2.1617 5.2358 5.2358 2.7847 2.7847 6.6238 6.6238 4.7382 4.2505 4.2505 8.5925 7.7960 7.7960
C4 2.5566 1.5271 3.9248 5.1157 1.5269 6.4479 2.5579 7.6671 3.9214 2.7854 2.7854 2.1615 2.1615 4.2113 4.2113 1.1061 1.1061 5.2358 5.2358 2.1617 2.1617 6.6238 6.6238 2.7847 2.7847 8.5925 7.7960 7.7960 4.7382 4.2505 4.2505
C5 2.5591 3.9264 1.5269 5.1157 6.4498 1.5273 7.6736 2.5514 8.9861 2.7891 2.7891 4.2130 4.2130 2.1608 2.1608 5.2333 5.2333 1.1063 1.1063 6.6302 6.6302 2.1595 2.1595 7.7501 7.7501 3.5106 2.8259 2.8259 9.8516 9.1628 9.1628
C6 3.9264 2.5591 5.1157 1.5269 6.4498 7.6736 1.5273 8.9861 2.5514 4.2130 4.2130 2.7891 2.7891 5.2333 5.2333 2.1608 2.1608 6.6302 6.6302 1.1063 1.1063 7.7501 7.7501 2.1595 2.1595 9.8516 9.1628 9.1628 3.5106 2.8259 2.8259
C7 3.9275 5.1145 2.5579 6.4479 1.5273 7.6736 8.9907 1.5250 10.2250 4.2161 4.2161 5.2316 5.2316 2.7863 2.7863 6.6265 6.6265 2.1611 2.1611 7.7544 7.7544 1.1053 1.1053 9.1171 9.1171 2.1858 2.1825 2.1825 11.1453 10.3342 10.3342
C8 5.1145 3.9275 6.4479 2.5579 7.6736 1.5273 8.9907 10.2250 1.5250 5.2316 5.2316 4.2161 4.2161 6.6265 6.6265 2.7863 2.7863 7.7544 7.7544 2.1611 2.1611 9.1171 9.1171 1.1053 1.1053 11.1453 10.3342 10.3342 2.1858 2.1825 2.1825
C9 5.1106 6.4427 3.9214 7.6671 2.5514 8.9861 1.5250 10.2250 11.5291 5.2297 5.2297 6.6211 6.6211 4.2096 4.2096 7.7457 7.7457 2.7788 2.7788 9.1172 9.1172 2.1622 2.1622 10.2817 10.2817 1.1013 1.1028 1.1028 12.4027 11.6785 11.6785
C10 6.4427 5.1106 7.6671 3.9214 8.9861 2.5514 10.2250 1.5250 11.5291 6.6211 6.6211 5.2297 5.2297 7.7457 7.7457 4.2096 4.2096 9.1172 9.1172 2.7788 2.7788 10.2817 10.2817 2.1622 2.1622 12.4027 11.6785 11.6785 1.1013 1.1028 1.1028
H11 1.1060 2.1613 2.1615 2.7854 2.7891 4.2130 4.2161 5.2316 5.2297 6.6211 1.7630 2.5197 3.0752 3.0751 2.5197 3.1043 2.5552 2.5618 3.1098 4.4093 4.7487 4.7474 4.4081 5.4059 5.1106 6.2153 5.1618 5.4567 7.3944 6.7893 7.0162
H12 1.1060 2.1613 2.1615 2.7854 2.7891 4.2130 4.2161 5.2316 5.2297 6.6211 1.7630 3.0752 2.5197 2.5197 3.0751 2.5552 3.1043 3.1098 2.5618 4.7487 4.4093 4.4081 4.7474 5.1106 5.4059 6.2153 5.4567 5.1618 7.3944 7.0162 6.7893
H13 2.1613 1.1060 2.7854 2.1615 4.2130 2.7891 5.2316 4.2161 6.6211 5.2297 2.5197 3.0752 1.7630 3.1043 2.5552 3.0751 2.5197 4.4093 4.7487 2.5618 3.1098 5.4059 5.1106 4.7474 4.4081 7.3944 6.7893 7.0162 6.2153 5.1618 5.4567
H14 2.1613 1.1060 2.7854 2.1615 4.2130 2.7891 5.2316 4.2161 6.6211 5.2297 3.0752 2.5197 1.7630 2.5552 3.1043 2.5197 3.0751 4.7487 4.4093 3.1098 2.5618 5.1106 5.4059 4.4081 4.7474 7.3944 7.0162 6.7893 6.2153 5.4567 5.1618
H15 2.1608 2.7845 1.1061 4.2113 2.1608 5.2333 2.7863 6.6265 4.2096 7.7457 3.0751 2.5197 3.1043 2.5552 1.7627 4.4053 4.7448 3.0753 2.5199 5.4121 5.1169 2.5554 3.1042 6.7489 6.9752 4.8939 4.7799 4.4403 8.7112 7.9172 7.7170
H16 2.1608 2.7845 1.1061 4.2113 2.1608 5.2333 2.7863 6.6265 4.2096 7.7457 2.5197 3.0751 2.5552 3.1043 1.7627 4.7448 4.4053 2.5199 3.0753 5.1169 5.4121 3.1042 2.5554 6.9752 6.7489 4.8939 4.4403 4.7799 8.7112 7.7170 7.9172
H17 2.7845 2.1608 4.2113 1.1061 5.2333 2.1608 6.6265 2.7863 7.7457 4.2096 3.1043 2.5552 3.0751 2.5197 4.4053 4.7448 1.7627 5.4121 5.1169 3.0753 2.5199 6.7489 6.9752 2.5554 3.1042 8.7112 7.9172 7.7170 4.8939 4.7799 4.4403
H18 2.7845 2.1608 4.2113 1.1061 5.2333 2.1608 6.6265 2.7863 7.7457 4.2096 2.5552 3.1043 2.5197 3.0751 4.7448 4.4053 1.7627 5.1169 5.4121 2.5199 3.0753 6.9752 6.7489 3.1042 2.5554 8.7112 7.7170 7.9172 4.8939 4.4403 4.7799
H19 2.7892 4.2155 2.1617 5.2358 1.1063 6.6302 2.1611 7.7544 2.7788 9.1172 2.5618 3.1098 4.4093 4.7487 3.0753 2.5199 5.4121 5.1169 1.7630 6.7572 6.9834 3.0736 2.5180 7.8722 7.6723 3.7917 2.6001 3.1451 9.9290 9.2539 9.4216
H20 2.7892 4.2155 2.1617 5.2358 1.1063 6.6302 2.1611 7.7544 2.7788 9.1172 3.1098 2.5618 4.7487 4.4093 2.5199 3.0753 5.1169 5.4121 1.7630 6.9834 6.7572 2.5180 3.0736 7.6723 7.8722 3.7917 3.1451 2.6001 9.9290 9.4216 9.2539
H21 4.2155 2.7892 5.2358 2.1617 6.6302 1.1063 7.7544 2.1611 9.1172 2.7788 4.4093 4.7487 2.5618 3.1098 5.4121 5.1169 3.0753 2.5199 6.7572 6.9834 1.7630 7.8722 7.6723 3.0736 2.5180 9.9290 9.2539 9.4216 3.7917 2.6001 3.1451
H22 4.2155 2.7892 5.2358 2.1617 6.6302 1.1063 7.7544 2.1611 9.1172 2.7788 4.7487 4.4093 3.1098 2.5618 5.1169 5.4121 2.5199 3.0753 6.9834 6.7572 1.7630 7.6723 7.8722 2.5180 3.0736 9.9290 9.4216 9.2539 3.7917 3.1451 2.6001
H23 4.2122 5.2298 2.7847 6.6238 2.1595 7.7501 1.1053 9.1171 2.1622 10.2817 4.7474 4.4081 5.4059 5.1106 2.5554 3.1042 6.7489 6.9752 3.0736 2.5180 7.8722 7.6723 1.7620 9.2060 9.3731 2.5078 3.0900 2.5335 11.2346 10.4236 10.2724
H24 4.2122 5.2298 2.7847 6.6238 2.1595 7.7501 1.1053 9.1171 2.1622 10.2817 4.4081 4.7474 5.1106 5.4059 3.1042 2.5554 6.9752 6.7489 2.5180 3.0736 7.6723 7.8722 1.7620 9.3731 9.2060 2.5078 2.5335 3.0900 11.2346 10.2724 10.4236
H25 5.2298 4.2122 6.6238 2.7847 7.7501 2.1595 9.1171 1.1053 10.2817 2.1622 5.4059 5.1106 4.7474 4.4081 6.7489 6.9752 2.5554 3.1042 7.8722 7.6723 3.0736 2.5180 9.2060 9.3731 1.7620 11.2346 10.4236 10.2724 2.5078 3.0900 2.5335
H26 5.2298 4.2122 6.6238 2.7847 7.7501 2.1595 9.1171 1.1053 10.2817 2.1622 5.1106 5.4059 4.4081 4.7474 6.9752 6.7489 3.1042 2.5554 7.6723 7.8722 2.5180 3.0736 9.3731 9.2060 1.7620 11.2346 10.2724 10.4236 2.5078 2.5335 3.0900
H27 6.0459 7.2933 4.7382 8.5925 3.5106 9.8516 2.1858 11.1453 1.1013 12.4027 6.2153 6.2153 7.3944 7.3944 4.8939 4.8939 8.7112 8.7112 3.7917 3.7917 9.9290 9.9290 2.5078 2.5078 11.2346 11.2346 1.7780 1.7780 13.3100 12.5124 12.5124
H28 5.2772 6.6678 4.2505 7.7960 2.8259 9.1628 2.1825 10.3342 1.1028 11.6785 5.1618 5.4567 6.7893 7.0162 4.7799 4.4403 7.9172 7.7170 2.6001 3.1451 9.2539 9.4216 3.0900 2.5335 10.4236 10.2724 1.7780 1.7762 12.5124 11.7953 11.9283
H29 5.2772 6.6678 4.2505 7.7960 2.8259 9.1628 2.1825 10.3342 1.1028 11.6785 5.4567 5.1618 7.0162 6.7893 4.4403 4.7799 7.7170 7.9172 3.1451 2.6001 9.4216 9.2539 2.5335 3.0900 10.2724 10.4236 1.7780 1.7762 12.5124 11.9283 11.7953
H30 7.2933 6.0459 8.5925 4.7382 9.8516 3.5106 11.1453 2.1858 12.4027 1.1013 7.3944 7.3944 6.2153 6.2153 8.7112 8.7112 4.8939 4.8939 9.9290 9.9290 3.7917 3.7917 11.2346 11.2346 2.5078 2.5078 13.3100 12.5124 12.5124 1.7780 1.7780
H31 6.6678 5.2772 7.7960 4.2505 9.1628 2.8259 10.3342 2.1825 11.6785 1.1028 6.7893 7.0162 5.1618 5.4567 7.9172 7.7170 4.7799 4.4403 9.2539 9.4216 2.6001 3.1451 10.4236 10.2724 3.0900 2.5335 12.5124 11.7953 11.9283 1.7780 1.7762
H32 6.6678 5.2772 7.7960 4.2505 9.1628 2.8259 10.3342 2.1825 11.6785 1.1028 7.0162 6.7893 5.4567 5.1618 7.7170 7.9172 4.4403 4.7799 9.4216 9.2539 3.1451 2.6001 10.2724 10.4236 2.5335 3.0900 12.5124 11.9283 11.7953 1.7780 1.7762
Maximum atom distance is 13.3100Å 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 113.664 C1 C3 C5 113.850
C2 C1 C3 113.664 C2 C4 C6 113.850
C3 C5 C7 113.752 C4 C6 C8 113.752
C5 C7 C9 113.420 C6 C8 C10 113.420
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 109.251 C1 C3 H16 109.251
C2 C1 H11 109.286 C2 C1 H12 109.286
C2 C4 H17 109.251 C2 C4 H18 109.251
C3 C1 H11 109.308 C3 C1 H12 109.308
C3 C5 H19 109.314 C3 C5 H20 109.314
C4 C2 H13 109.308 C4 C2 H14 109.308
C4 C6 H21 109.314 C4 C6 H22 109.314
C5 C3 H15 109.258 C5 C3 H16 109.258
C5 C7 H23 109.178 C5 C7 H24 109.178
C6 C4 H17 109.258 C6 C4 H18 109.258
C6 C8 H25 109.178 C6 C8 H26 109.178
C7 C5 H19 109.245 C7 C5 H20 109.245
C7 C9 H27 111.645 C7 C9 H28 111.297
C7 C9 H29 111.297 C8 C6 H21 109.245
C8 C6 H22 109.245 C8 C10 H30 111.645
C8 C10 H31 111.297 C8 C10 H32 111.297
C9 C7 H23 109.540 C9 C7 H24 109.540
C10 C8 H25 109.540 C10 C8 H26 109.540
H11 C1 H12 105.683 H13 C2 H14 105.683
H15 C3 H16 105.649 H17 C4 H18 105.649
H19 C5 H20 105.657 H21 C6 H22 105.657
H23 C7 H24 105.695 H25 C8 H26 105.695
H27 C9 H28 107.548 H27 C9 H29 107.548
H28 C9 H29 107.288 H30 C10 H31 107.548
H30 C10 H32 107.548 H31 C10 H32 107.288

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