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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

B2PLYP=FULL/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0012 0.7649 0.0000   0.6501 -0.4030 0.0000
C2 -0.0012 -0.7649 0.0000   -0.6501 0.4030 0.0000
C3 -1.4018 1.3744 0.0000   0.4265 -1.9162 0.0000
C4 1.4018 -1.3744 0.0000   -0.4265 1.9162 0.0000
C5 -1.4018 2.9038 0.0000   1.7252 -2.7241 0.0000
C6 1.4018 -2.9038 0.0000   -1.7252 2.7241 0.0000
C7 -2.8047 3.5134 0.0000   1.5017 -4.2373 0.0000
C8 2.8047 -3.5134 0.0000   -1.5017 4.2373 0.0000
C9 -2.7937 5.0418 0.0000   2.8053 -5.0353 0.0000
C10 2.7937 -5.0418 0.0000   -2.8053 5.0353 0.0000
H11 0.5530 1.1261 0.8761   1.2483 -0.1253 0.8761
H12 0.5530 1.1261 -0.8761   1.2483 -0.1253 -0.8761
H13 -0.5530 -1.1261 0.8761   -1.2483 0.1253 0.8761
H14 -0.5530 -1.1261 -0.8761   -1.2483 0.1253 -0.8761
H15 -1.9534 1.0127 -0.8761   -0.1720 -2.1935 -0.8761
H16 -1.9534 1.0127 0.8761   -0.1720 -2.1935 0.8761
H17 1.9534 -1.0127 -0.8761   0.1720 2.1935 -0.8761
H18 1.9534 -1.0127 0.8761   0.1720 2.1935 0.8761
H19 -0.8506 3.2664 0.8761   2.3242 -2.4476 0.8761
H20 -0.8506 3.2664 -0.8761   2.3242 -2.4476 -0.8761
H21 0.8506 -3.2664 0.8761   -2.3242 2.4476 0.8761
H22 0.8506 -3.2664 -0.8761   -2.3242 2.4476 -0.8761
H23 -3.3549 3.1513 -0.8755   0.9037 -4.5132 -0.8755
H24 -3.3549 3.1513 0.8755   0.9037 -4.5132 0.8755
H25 3.3549 -3.1513 -0.8755   -0.9037 4.5132 -0.8755
H26 3.3549 -3.1513 0.8755   -0.9037 4.5132 0.8755
H27 -3.8065 5.4508 0.0000   2.6176 -6.1113 0.0000
H28 -2.2788 5.4320 0.8816   3.4086 -4.8043 0.8816
H29 -2.2788 5.4320 -0.8816   3.4086 -4.8043 -0.8816
H30 3.8065 -5.4508 0.0000   -2.6176 6.1113 0.0000
H31 2.2788 -5.4320 0.8816   -3.4086 4.8043 0.8816
H32 2.2788 -5.4320 -0.8816   -3.4086 4.8043 -0.8816
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 1.5298 1.5297 2.5569 2.5581 3.9270 3.9278 5.1149 5.1092 6.4432 1.0966 1.0966 2.1565 2.1565 2.1563 2.1563 2.7817 2.7817 2.7840 2.7840 4.2119 4.2119 4.2101 4.2101 5.2297 5.2297 6.0379 5.2686 5.2686 7.2879 6.6608 6.6608
C2 1.5298 2.5569 1.5297 3.9270 2.5581 5.1149 3.9278 6.4432 5.1092 2.1565 2.1565 1.0966 1.0966 2.7817 2.7817 2.1563 2.1563 4.2119 4.2119 2.7840 2.7840 5.2297 5.2297 4.2101 4.2101 7.2879 6.6608 6.6608 6.0379 5.2686 5.2686
C3 1.5297 2.5569 3.9263 1.5295 5.1150 2.5580 6.4486 3.9227 7.6661 2.1565 2.1565 2.7821 2.7821 1.0966 1.0966 4.2098 4.2098 2.1567 2.1567 5.2323 5.2323 2.7818 2.7818 6.6238 6.6238 4.7328 4.2439 4.2439 8.5854 7.7879 7.7879
C4 2.5569 1.5297 3.9263 5.1150 1.5295 6.4486 2.5580 7.6661 3.9227 2.7821 2.7821 2.1565 2.1565 4.2098 4.2098 1.0966 1.0966 5.2323 5.2323 2.1567 2.1567 6.6238 6.6238 2.7818 2.7818 8.5854 7.7879 7.7879 4.7328 4.2439 4.2439
C5 2.5581 3.9270 1.5295 5.1150 6.4490 1.5296 7.6730 2.5511 8.9853 2.7838 2.7838 4.2105 4.2105 2.1560 2.1560 5.2310 5.2310 1.0967 1.0967 6.6267 6.6267 2.1546 2.1546 7.7497 7.7497 3.5028 2.8175 2.8175 9.8451 9.1548 9.1548
C6 3.9270 2.5581 5.1150 1.5295 6.4490 7.6730 1.5296 8.9853 2.5511 4.2105 4.2105 2.7838 2.7838 5.2310 5.2310 2.1560 2.1560 6.6267 6.6267 1.0967 1.0967 7.7497 7.7497 2.1546 2.1546 9.8451 9.1548 9.1548 3.5028 2.8175 2.8175
C7 3.9278 5.1149 2.5580 6.4486 1.5296 7.6730 8.9911 1.5285 10.2241 4.2120 4.2120 5.2309 5.2309 2.7831 2.7831 6.6251 6.6251 2.1557 2.1557 7.7520 7.7520 1.0956 1.0956 9.1173 9.1173 2.1811 2.1760 2.1760 11.1384 10.3266 10.3266
C8 5.1149 3.9278 6.4486 2.5580 7.6730 1.5296 8.9911 10.2241 1.5285 5.2309 5.2309 4.2120 4.2120 6.6251 6.6251 2.7831 2.7831 7.7520 7.7520 2.1557 2.1557 9.1173 9.1173 1.0956 1.0956 11.1384 10.3266 10.3266 2.1811 2.1760 2.1760
C9 5.1092 6.4432 3.9227 7.6661 2.5511 8.9853 1.5285 10.2241 11.5281 5.2250 5.2250 6.6205 6.6205 4.2080 4.2080 7.7433 7.7433 2.7740 2.7740 9.1145 9.1145 2.1576 2.1576 10.2810 10.2810 1.0922 1.0930 1.0930 12.3958 11.6708 11.6708
C10 6.4432 5.1092 7.6661 3.9227 8.9853 2.5511 10.2241 1.5285 11.5281 6.6205 6.6205 5.2250 5.2250 7.7433 7.7433 4.2080 4.2080 9.1145 9.1145 2.7740 2.7740 10.2810 10.2810 2.1576 2.1576 12.3958 11.6708 11.6708 1.0922 1.0930 1.0930
H11 1.0966 2.1565 2.1565 2.7821 2.7838 4.2105 4.2120 5.2309 5.2250 6.6205 1.7523 2.5091 3.0604 3.0603 2.5090 3.0993 2.5564 2.5595 3.1018 4.4025 4.7384 4.7372 4.4015 5.4051 5.1134 6.2029 5.1537 5.4452 7.3897 6.7814 7.0055
H12 1.0966 2.1565 2.1565 2.7821 2.7838 4.2105 4.2120 5.2309 5.2250 6.6205 1.7523 3.0604 2.5091 2.5090 3.0603 2.5564 3.0993 3.1018 2.5595 4.7384 4.4025 4.4015 4.7372 5.1134 5.4051 6.2029 5.4452 5.1537 7.3897 7.0055 6.7814
H13 2.1565 1.0966 2.7821 2.1565 4.2105 2.7838 5.2309 4.2120 6.6205 5.2250 2.5091 3.0604 1.7523 3.0993 2.5564 3.0603 2.5090 4.4025 4.7384 2.5595 3.1018 5.4051 5.1134 4.7372 4.4015 7.3897 6.7814 7.0055 6.2029 5.1537 5.4452
H14 2.1565 1.0966 2.7821 2.1565 4.2105 2.7838 5.2309 4.2120 6.6205 5.2250 3.0604 2.5091 1.7523 2.5564 3.0993 2.5090 3.0603 4.7384 4.4025 3.1018 2.5595 5.1134 5.4051 4.4015 4.7372 7.3897 7.0055 6.7814 6.2029 5.4452 5.1537
H15 2.1563 2.7817 1.0966 4.2098 2.1560 5.2310 2.7831 6.6251 4.2080 7.7433 3.0603 2.5090 3.0993 2.5564 1.7522 4.4006 4.7366 3.0603 2.5091 5.4077 5.1159 2.5569 3.0994 6.7466 6.9702 4.8886 4.7672 4.4313 8.7017 7.9079 7.7101
H16 2.1563 2.7817 1.0966 4.2098 2.1560 5.2310 2.7831 6.6251 4.2080 7.7433 2.5090 3.0603 2.5564 3.0993 1.7522 4.7366 4.4006 2.5091 3.0603 5.1159 5.4077 3.0994 2.5569 6.9702 6.7466 4.8886 4.4313 4.7672 8.7017 7.7101 7.9079
H17 2.7817 2.1563 4.2098 1.0966 5.2310 2.1560 6.6251 2.7831 7.7433 4.2080 3.0993 2.5564 3.0603 2.5090 4.4006 4.7366 1.7522 5.4077 5.1159 3.0603 2.5091 6.7466 6.9702 2.5569 3.0994 8.7017 7.9079 7.7101 4.8886 4.7672 4.4313
H18 2.7817 2.1563 4.2098 1.0966 5.2310 2.1560 6.6251 2.7831 7.7433 4.2080 2.5564 3.0993 2.5090 3.0603 4.7366 4.4006 1.7522 5.1159 5.4077 2.5091 3.0603 6.9702 6.7466 3.0994 2.5569 8.7017 7.7101 7.9079 4.8886 4.4313 4.7672
H19 2.7840 4.2119 2.1567 5.2323 1.0967 6.6267 2.1557 7.7520 2.7740 9.1145 2.5595 3.1018 4.4025 4.7384 3.0603 2.5091 5.4077 5.1159 1.7522 6.7507 6.9744 3.0582 2.5069 7.8703 7.6729 3.7784 2.5942 3.1336 9.9219 9.2442 9.4099
H20 2.7840 4.2119 2.1567 5.2323 1.0967 6.6267 2.1557 7.7520 2.7740 9.1145 3.1018 2.5595 4.7384 4.4025 2.5091 3.0603 5.1159 5.4077 1.7522 6.9744 6.7507 2.5069 3.0582 7.6729 7.8703 3.7784 3.1336 2.5942 9.9219 9.4099 9.2442
H21 4.2119 2.7840 5.2323 2.1567 6.6267 1.0967 7.7520 2.1557 9.1145 2.7740 4.4025 4.7384 2.5595 3.1018 5.4077 5.1159 3.0603 2.5091 6.7507 6.9744 1.7522 7.8703 7.6729 3.0582 2.5069 9.9219 9.2442 9.4099 3.7784 2.5942 3.1336
H22 4.2119 2.7840 5.2323 2.1567 6.6267 1.0967 7.7520 2.1557 9.1145 2.7740 4.7384 4.4025 3.1018 2.5595 5.1159 5.4077 2.5091 3.0603 6.9744 6.7507 1.7522 7.6729 7.8703 2.5069 3.0582 9.9219 9.4099 9.2442 3.7784 3.1336 2.5942
H23 4.2101 5.2297 2.7818 6.6238 2.1546 7.7497 1.0956 9.1173 2.1576 10.2810 4.7372 4.4015 5.4051 5.1134 2.5569 3.0994 6.7466 6.9702 3.0582 2.5069 7.8703 7.6729 1.7510 9.2056 9.3707 2.5016 3.0736 2.5218 11.2271 10.4163 10.2670
H24 4.2101 5.2297 2.7818 6.6238 2.1546 7.7497 1.0956 9.1173 2.1576 10.2810 4.4015 4.7372 5.1134 5.4051 3.0994 2.5569 6.9702 6.7466 2.5069 3.0582 7.6729 7.8703 1.7510 9.3707 9.2056 2.5016 2.5218 3.0736 11.2271 10.2670 10.4163
H25 5.2297 4.2101 6.6238 2.7818 7.7497 2.1546 9.1173 1.0956 10.2810 2.1576 5.4051 5.1134 4.7372 4.4015 6.7466 6.9702 2.5569 3.0994 7.8703 7.6729 3.0582 2.5069 9.2056 9.3707 1.7510 11.2271 10.4163 10.2670 2.5016 3.0736 2.5218
H26 5.2297 4.2101 6.6238 2.7818 7.7497 2.1546 9.1173 1.0956 10.2810 2.1576 5.1134 5.4051 4.4015 4.7372 6.9702 6.7466 3.0994 2.5569 7.6729 7.8703 2.5069 3.0582 9.3707 9.2056 1.7510 11.2271 10.2670 10.4163 2.5016 2.5218 3.0736
H27 6.0379 7.2879 4.7328 8.5854 3.5028 9.8451 2.1811 11.1384 1.0922 12.3958 6.2029 6.2029 7.3897 7.3897 4.8886 4.8886 8.7017 8.7017 3.7784 3.7784 9.9219 9.9219 2.5016 2.5016 11.2271 11.2271 1.7639 1.7639 13.2966 12.4997 12.4997
H28 5.2686 6.6608 4.2439 7.7879 2.8175 9.1548 2.1760 10.3266 1.0930 11.6708 5.1537 5.4452 6.7814 7.0055 4.7672 4.4313 7.9079 7.7101 2.5942 3.1336 9.2442 9.4099 3.0736 2.5218 10.4163 10.2670 1.7639 1.7632 12.4997 11.7813 11.9126
H29 5.2686 6.6608 4.2439 7.7879 2.8175 9.1548 2.1760 10.3266 1.0930 11.6708 5.4452 5.1537 7.0055 6.7814 4.4313 4.7672 7.7101 7.9079 3.1336 2.5942 9.4099 9.2442 2.5218 3.0736 10.2670 10.4163 1.7639 1.7632 12.4997 11.9126 11.7813
H30 7.2879 6.0379 8.5854 4.7328 9.8451 3.5028 11.1384 2.1811 12.3958 1.0922 7.3897 7.3897 6.2029 6.2029 8.7017 8.7017 4.8886 4.8886 9.9219 9.9219 3.7784 3.7784 11.2271 11.2271 2.5016 2.5016 13.2966 12.4997 12.4997 1.7639 1.7639
H31 6.6608 5.2686 7.7879 4.2439 9.1548 2.8175 10.3266 2.1760 11.6708 1.0930 6.7814 7.0055 5.1537 5.4452 7.9079 7.7101 4.7672 4.4313 9.2442 9.4099 2.5942 3.1336 10.4163 10.2670 3.0736 2.5218 12.4997 11.7813 11.9126 1.7639 1.7632
H32 6.6608 5.2686 7.7879 4.2439 9.1548 2.8175 10.3266 2.1760 11.6708 1.0930 7.0055 6.7814 5.4452 5.1537 7.7101 7.9079 4.4313 4.7672 9.4099 9.2442 3.1336 2.5942 10.2670 10.4163 2.5218 3.0736 12.4997 11.9126 11.7813 1.7639 1.7632
Maximum atom distance is 13.2966Å 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 113.387 C1 C3 C5 113.480
C2 C1 C3 113.387 C2 C4 C6 113.480
C3 C5 C7 113.483 C4 C6 C8 113.483
C5 C7 C9 113.071 C6 C8 C10 113.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.281 C1 C2 H14 109.281
C1 C3 H15 109.264 C1 C3 H16 109.264
C2 C1 H11 109.281 C2 C1 H12 109.281
C2 C4 H17 109.264 C2 C4 H18 109.264
C3 C1 H11 109.285 C3 C1 H12 109.285
C3 C5 H19 109.304 C3 C5 H20 109.304
C4 C2 H13 109.285 C4 C2 H14 109.285
C4 C6 H21 109.304 C4 C6 H22 109.304
C5 C3 H15 109.258 C5 C3 H16 109.258
C5 C7 H23 109.202 C5 C7 H24 109.202
C6 C4 H17 109.258 C6 C4 H18 109.258
C6 C8 H25 109.202 C6 C8 H26 109.202
C7 C5 H19 109.222 C7 C5 H20 109.222
C7 C9 H27 111.578 C7 C9 H28 111.126
C7 C9 H29 111.126 C8 C6 H21 109.222
C8 C6 H22 109.222 C8 C10 H30 111.578
C8 C10 H31 111.126 C8 C10 H32 111.126
C9 C7 H23 109.515 C9 C7 H24 109.515
C10 C8 H25 109.515 C10 C8 H26 109.515
H11 C1 H12 106.062 H13 C2 H14 106.062
H15 C3 H16 106.048 H17 C4 H18 106.048
H19 C5 H20 106.035 H21 C6 H22 106.035
H23 C7 H24 106.096 H25 C8 H26 106.096
H27 C9 H28 107.645 H27 C9 H29 107.645
H28 C9 H29 107.530 H30 C10 H31 107.645
H30 C10 H32 107.645 H31 C10 H32 107.530

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