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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/CEP-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.7844 0.0000   0.6652 -0.4157 0.0000
C2 0.0001 -0.7844 0.0000   -0.6652 0.4157 0.0000
C3 -1.4436 1.3996 0.0000   0.4222 -1.9658 0.0000
C4 1.4436 -1.3996 0.0000   -0.4222 1.9658 0.0000
C5 -1.4436 2.9685 0.0000   1.7528 -2.7970 0.0000
C6 1.4436 -2.9685 0.0000   -1.7528 2.7970 0.0000
C7 -2.8868 3.5852 0.0000   1.5113 -4.3478 0.0000
C8 2.8868 -3.5852 0.0000   -1.5113 4.3478 0.0000
C9 -2.8700 5.1555 0.0000   2.8520 -5.1655 0.0000
C10 2.8700 -5.1555 0.0000   -2.8520 5.1655 0.0000
H11 0.5543 1.1502 0.8977   1.2691 -0.1393 0.8977
H12 0.5543 1.1502 -0.8977   1.2691 -0.1393 -0.8977
H13 -0.5543 -1.1502 0.8977   -1.2691 0.1393 0.8977
H14 -0.5543 -1.1502 -0.8977   -1.2691 0.1393 -0.8977
H15 -1.9962 1.0315 -0.8978   -0.1828 -2.2396 -0.8978
H16 -1.9962 1.0315 0.8978   -0.1828 -2.2396 0.8978
H17 1.9962 -1.0315 -0.8978   0.1828 2.2396 -0.8978
H18 1.9962 -1.0315 0.8978   0.1828 2.2396 0.8978
H19 -0.8873 3.3318 0.8976   2.3556 -2.5177 0.8976
H20 -0.8873 3.3318 -0.8976   2.3556 -2.5177 -0.8976
H21 0.8873 -3.3318 0.8976   -2.3556 2.5177 0.8976
H22 0.8873 -3.3318 -0.8976   -2.3556 2.5177 -0.8976
H23 -3.4365 3.2148 -0.8966   0.9058 -4.6178 -0.8966
H24 -3.4365 3.2148 0.8966   0.9058 -4.6178 0.8966
H25 3.4365 -3.2148 -0.8966   -0.9058 4.6178 -0.8966
H26 3.4365 -3.2148 0.8966   -0.9058 4.6178 0.8966
H27 -3.9014 5.5708 0.0000   2.6577 -6.2603 0.0000
H28 -2.3405 5.5400 0.8997   3.4586 -4.9201 0.8997
H29 -2.3405 5.5400 -0.8997   3.4586 -4.9201 -0.8997
H30 3.9014 -5.5708 0.0000   -2.6577 6.2603 0.0000
H31 2.3405 -5.5400 0.8997   -3.4586 4.9201 0.8997
H32 2.3405 -5.5400 -0.8997   -3.4586 4.9201 -0.8997
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 1.5689 1.5691 2.6180 2.6179 4.0210 4.0221 5.2372 5.2290 6.5970 1.1166 1.1166 2.2035 2.2035 2.2026 2.2026 2.8441 2.8441 2.8428 2.8428 4.3054 4.3054 4.3034 4.3034 5.3487 5.3487 6.1749 5.3760 5.3760 7.4573 6.8034 6.8034
C2 1.5689 2.6180 1.5691 4.0210 2.6179 5.2372 4.0221 6.5970 5.2290 2.2035 2.2035 1.1166 1.1166 2.8441 2.8441 2.2026 2.2026 4.3054 4.3054 2.8428 2.8428 5.3487 5.3487 4.3034 4.3034 7.4573 6.8034 6.8034 6.1749 5.3760 5.3760
C3 1.5691 2.6180 4.0213 1.5689 5.2360 2.6191 6.6031 4.0177 7.8470 2.2044 2.2044 2.8457 2.8457 1.1167 1.1167 4.3068 4.3068 2.2019 2.2019 5.3502 5.3502 2.8409 2.8409 6.7758 6.7758 4.8415 4.3309 4.3309 8.7838 7.9552 7.9552
C4 2.6180 1.5691 4.0213 5.2360 1.5689 6.6031 2.6191 7.8470 4.0177 2.8457 2.8457 2.2044 2.2044 4.3068 4.3068 1.1167 1.1167 5.3502 5.3502 2.2019 2.2019 6.7758 6.7758 2.8409 2.8409 8.7838 7.9552 7.9552 4.8415 4.3309 4.3309
C5 2.6179 4.0210 1.5689 5.2360 6.6017 1.5695 7.8551 2.6111 9.1981 2.8466 2.8466 4.3081 4.3081 2.2053 2.2053 5.3515 5.3515 1.1167 1.1167 6.7773 6.7773 2.1992 2.1992 7.9279 7.9279 3.5796 2.8682 2.8682 10.0741 9.3553 9.3553
C6 4.0210 2.6179 5.2360 1.5689 6.6017 7.8551 1.5695 9.1981 2.6111 4.3081 4.3081 2.8466 2.8466 5.3515 5.3515 2.2053 2.2053 6.7773 6.7773 1.1167 1.1167 7.9279 7.9279 2.1992 2.1992 10.0741 9.3553 9.3553 3.5796 2.8682 2.8682
C7 4.0221 5.2372 2.6191 6.6031 1.5695 7.8551 9.2059 1.5704 10.4662 4.3100 4.3100 5.3545 5.3545 2.8496 2.8496 6.7797 6.7797 2.2063 2.2063 7.9306 7.9306 1.1151 1.1151 9.3289 9.3289 2.2298 2.2201 2.2201 11.3979 10.5547 10.5547
C8 5.2372 4.0221 6.6031 2.6191 7.8551 1.5695 9.2059 10.4662 1.5704 5.3545 5.3545 4.3100 4.3100 6.7797 6.7797 2.8496 2.8496 7.9306 7.9306 2.2063 2.2063 9.3289 9.3289 1.1151 1.1151 11.3979 10.5547 10.5547 2.2298 2.2201 2.2201
C9 5.2290 6.5970 4.0177 7.8470 2.6111 9.1981 1.5704 10.4662 11.8010 5.3455 5.3455 6.7772 6.7772 4.3101 4.3101 7.9225 7.9225 2.8395 2.8395 9.3251 9.3251 2.2117 2.2117 10.5185 10.5185 1.1119 1.1125 1.1125 12.6849 11.9311 11.9311
C10 6.5970 5.2290 7.8470 4.0177 9.1981 2.6111 10.4662 1.5704 11.8010 6.7772 6.7772 5.3455 5.3455 7.9225 7.9225 4.3101 4.3101 9.3251 9.3251 2.8395 2.8395 10.5185 10.5185 2.2117 2.2117 12.6849 11.9311 11.9311 1.1119 1.1125 1.1125
H11 1.1166 2.2035 2.2044 2.8457 2.8466 4.3081 4.3100 5.3545 5.3455 6.7772 1.7953 2.5535 3.1215 3.1214 2.5533 3.1722 2.6151 2.6149 3.1718 4.4943 4.8396 4.8383 4.4933 5.5299 5.2307 6.3405 5.2583 5.5570 7.5618 6.9245 7.1539
H12 1.1166 2.2035 2.2044 2.8457 2.8466 4.3081 4.3100 5.3545 5.3455 6.7772 1.7953 3.1215 2.5535 2.5533 3.1214 2.6151 3.1722 3.1718 2.6149 4.8396 4.4943 4.4933 4.8383 5.2307 5.5299 6.3405 5.5570 5.2583 7.5618 7.1539 6.9245
H13 2.2035 1.1166 2.8457 2.2044 4.3081 2.8466 5.3545 4.3100 6.7772 5.3455 2.5535 3.1215 1.7953 3.1722 2.6151 3.1214 2.5533 4.4943 4.8396 2.6149 3.1718 5.5299 5.2307 4.8383 4.4933 7.5618 6.9245 7.1539 6.3405 5.2583 5.5570
H14 2.2035 1.1166 2.8457 2.2044 4.3081 2.8466 5.3545 4.3100 6.7772 5.3455 3.1215 2.5535 1.7953 2.6151 3.1722 2.5533 3.1214 4.8396 4.4943 3.1718 2.6149 5.2307 5.5299 4.4933 4.8383 7.5618 7.1539 6.9245 6.3405 5.5570 5.2583
H15 2.2026 2.8441 1.1167 4.3068 2.2053 5.3515 2.8496 6.7797 4.3101 7.9225 3.1214 2.5533 3.1722 2.6151 1.7956 4.4940 4.8394 3.1216 2.5536 5.5296 5.2300 2.6155 3.1719 6.8954 7.1250 5.0041 4.8657 4.5216 8.8983 8.0760 7.8735
H16 2.2026 2.8441 1.1167 4.3068 2.2053 5.3515 2.8496 6.7797 4.3101 7.9225 2.5533 3.1214 2.6151 3.1722 1.7956 4.8394 4.4940 2.5536 3.1216 5.2300 5.5296 3.1719 2.6155 7.1250 6.8954 5.0041 4.5216 4.8657 8.8983 7.8735 8.0760
H17 2.8441 2.2026 4.3068 1.1167 5.3515 2.2053 6.7797 2.8496 7.9225 4.3101 3.1722 2.6151 3.1214 2.5533 4.4940 4.8394 1.7956 5.5296 5.2300 3.1216 2.5536 6.8954 7.1250 2.6155 3.1719 8.8983 8.0760 7.8735 5.0041 4.8657 4.5216
H18 2.8441 2.2026 4.3068 1.1167 5.3515 2.2053 6.7797 2.8496 7.9225 4.3101 2.6151 3.1722 2.5533 3.1214 4.8394 4.4940 1.7956 5.2300 5.5296 2.5536 3.1216 7.1250 6.8954 3.1719 2.6155 8.8983 7.8735 8.0760 5.0041 4.5216 4.8657
H19 2.8428 4.3054 2.2019 5.3502 1.1167 6.7773 2.2063 7.9306 2.8395 9.3251 2.6149 3.1718 4.4943 4.8396 3.1216 2.5536 5.5296 5.2300 1.7952 6.8958 7.1256 3.1195 2.5519 8.0481 7.8456 3.8605 2.6434 3.1965 10.1486 9.4407 9.6102
H20 2.8428 4.3054 2.2019 5.3502 1.1167 6.7773 2.2063 7.9306 2.8395 9.3251 3.1718 2.6149 4.8396 4.4943 2.5536 3.1216 5.2300 5.5296 1.7952 7.1256 6.8958 2.5519 3.1195 7.8456 8.0481 3.8605 3.1965 2.6434 10.1486 9.6102 9.4407
H21 4.3054 2.8428 5.3502 2.2019 6.7773 1.1167 7.9306 2.2063 9.3251 2.8395 4.4943 4.8396 2.6149 3.1718 5.5296 5.2300 3.1216 2.5536 6.8958 7.1256 1.7952 8.0481 7.8456 3.1195 2.5519 10.1486 9.4407 9.6102 3.8605 2.6434 3.1965
H22 4.3054 2.8428 5.3502 2.2019 6.7773 1.1167 7.9306 2.2063 9.3251 2.8395 4.8396 4.4943 3.1718 2.6149 5.2300 5.5296 2.5536 3.1216 7.1256 6.8958 1.7952 7.8456 8.0481 2.5519 3.1195 10.1486 9.6102 9.4407 3.8605 3.1965 2.6434
H23 4.3034 5.3487 2.8409 6.7758 2.1992 7.9279 1.1151 9.3289 2.2117 10.5185 4.8383 4.4933 5.5299 5.2307 2.6155 3.1719 6.8954 7.1250 3.1195 2.5519 8.0481 7.8456 1.7933 9.4116 9.5809 2.5634 3.1360 2.5706 11.4820 10.6417 10.4890
H24 4.3034 5.3487 2.8409 6.7758 2.1992 7.9279 1.1151 9.3289 2.2117 10.5185 4.4933 4.8383 5.2307 5.5299 3.1719 2.6155 7.1250 6.8954 2.5519 3.1195 7.8456 8.0481 1.7933 9.5809 9.4116 2.5634 2.5706 3.1360 11.4820 10.4890 10.6417
H25 5.3487 4.3034 6.7758 2.8409 7.9279 2.1992 9.3289 1.1151 10.5185 2.2117 5.5299 5.2307 4.8383 4.4933 6.8954 7.1250 2.6155 3.1719 8.0481 7.8456 3.1195 2.5519 9.4116 9.5809 1.7933 11.4820 10.6417 10.4890 2.5634 3.1360 2.5706
H26 5.3487 4.3034 6.7758 2.8409 7.9279 2.1992 9.3289 1.1151 10.5185 2.2117 5.2307 5.5299 4.4933 4.8383 7.1250 6.8954 3.1719 2.6155 7.8456 8.0481 2.5519 3.1195 9.5809 9.4116 1.7933 11.4820 10.4890 10.6417 2.5634 2.5706 3.1360
H27 6.1749 7.4573 4.8415 8.7838 3.5796 10.0741 2.2298 11.3979 1.1119 12.6849 6.3405 6.3405 7.5618 7.5618 5.0041 5.0041 8.8983 8.8983 3.8605 3.8605 10.1486 10.1486 2.5634 2.5634 11.4820 11.4820 1.8019 1.8019 13.6022 12.7758 12.7758
H28 5.3760 6.8034 4.3309 7.9552 2.8682 9.3553 2.2201 10.5547 1.1125 11.9311 5.2583 5.5570 6.9245 7.1539 4.8657 4.5216 8.0760 7.8735 2.6434 3.1965 9.4407 9.6102 3.1360 2.5706 10.6417 10.4890 1.8019 1.7994 12.7758 12.0281 12.1620
H29 5.3760 6.8034 4.3309 7.9552 2.8682 9.3553 2.2201 10.5547 1.1125 11.9311 5.5570 5.2583 7.1539 6.9245 4.5216 4.8657 7.8735 8.0760 3.1965 2.6434 9.6102 9.4407 2.5706 3.1360 10.4890 10.6417 1.8019 1.7994 12.7758 12.1620 12.0281
H30 7.4573 6.1749 8.7838 4.8415 10.0741 3.5796 11.3979 2.2298 12.6849 1.1119 7.5618 7.5618 6.3405 6.3405 8.8983 8.8983 5.0041 5.0041 10.1486 10.1486 3.8605 3.8605 11.4820 11.4820 2.5634 2.5634 13.6022 12.7758 12.7758 1.8019 1.8019
H31 6.8034 5.3760 7.9552 4.3309 9.3553 2.8682 10.5547 2.2201 11.9311 1.1125 6.9245 7.1539 5.2583 5.5570 8.0760 7.8735 4.8657 4.5216 9.4407 9.6102 2.6434 3.1965 10.6417 10.4890 3.1360 2.5706 12.7758 12.0281 12.1620 1.8019 1.7994
H32 6.8034 5.3760 7.9552 4.3309 9.3553 2.8682 10.5547 2.2201 11.9311 1.1125 7.1539 6.9245 5.5570 5.2583 7.8735 8.0760 4.5216 4.8657 9.6102 9.4407 3.1965 2.6434 10.4890 10.6417 2.5706 3.1360 12.7758 12.1620 12.0281 1.8019 1.7994
Maximum atom distance is 13.6022Å 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 113.089 C1 C3 C5 113.082
C2 C1 C3 113.089 C2 C4 C6 113.082
C3 C5 C7 113.140 C4 C6 C8 113.140
C5 C7 C9 112.526 C6 C8 C10 112.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.115 C1 C2 H14 109.115
C1 C3 H15 109.031 C1 C3 H16 109.031
C2 C1 H11 109.115 C2 C1 H12 109.115
C2 C4 H17 109.031 C2 C4 H18 109.031
C3 C1 H11 109.168 C3 C1 H12 109.168
C3 C5 H19 108.986 C3 C5 H20 108.986
C4 C2 H13 109.168 C4 C2 H14 109.168
C4 C6 H21 108.986 C4 C6 H22 108.986
C5 C3 H15 109.246 C5 C3 H16 109.246
C5 C7 H23 108.832 C5 C7 H24 108.832
C6 C4 H17 109.246 C6 C4 H18 109.246
C6 C8 H25 108.832 C6 C8 H26 108.832
C7 C5 H19 109.280 C7 C5 H20 109.280
C7 C9 H27 111.317 C7 C9 H28 110.528
C7 C9 H29 110.528 C8 C6 H21 109.280
C8 C6 H22 109.280 C8 C10 H30 111.317
C8 C10 H31 110.528 C8 C10 H32 110.528
C9 C7 H23 109.723 C9 C7 H24 109.723
C10 C8 H25 109.723 C10 C8 H26 109.723
H11 C1 H12 107.006 H13 C2 H14 107.006
H15 C3 H16 107.025 H17 C4 H18 107.025
H19 C5 H20 106.982 H21 C6 H22 106.982
H23 C7 H24 107.047 H25 C8 H26 107.047
H27 C9 H28 108.207 H27 C9 H29 108.207
H28 C9 H29 107.942 H30 C10 H31 108.207
H30 C10 H32 108.207 H31 C10 H32 107.942

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