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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0017 0.7664 0.0000   0.6522 -0.4026 0.0000
C2 -0.0017 -0.7664 0.0000   -0.6522 0.4026 0.0000
C3 -1.4026 1.3806 0.0000   0.4338 -1.9196 0.0000
C4 1.4026 -1.3806 0.0000   -0.4338 1.9196 0.0000
C5 -1.4026 2.9130 0.0000   1.7360 -2.7275 0.0000
C6 1.4026 -2.9130 0.0000   -1.7360 2.7275 0.0000
C7 -2.8075 3.5257 0.0000   1.5160 -4.2443 0.0000
C8 2.8075 -3.5257 0.0000   -1.5160 4.2443 0.0000
C9 -2.7984 5.0570 0.0000   2.8220 -5.0439 0.0000
C10 2.7984 -5.0570 0.0000   -2.8220 5.0439 0.0000
H11 0.5565 1.1281 0.8771   1.2520 -0.1218 0.8771
H12 0.5565 1.1281 -0.8771   1.2520 -0.1218 -0.8771
H13 -0.5565 -1.1281 0.8771   -1.2520 0.1218 0.8771
H14 -0.5565 -1.1281 -0.8771   -1.2520 0.1218 -0.8771
H15 -1.9570 1.0180 -0.8770   -0.1666 -2.1996 -0.8770
H16 -1.9570 1.0180 0.8770   -0.1666 -2.1996 0.8770
H17 1.9570 -1.0180 -0.8770   0.1666 2.1996 -0.8770
H18 1.9570 -1.0180 0.8770   0.1666 2.1996 0.8770
H19 -0.8487 3.2767 0.8770   2.3370 -2.4486 0.8770
H20 -0.8487 3.2767 -0.8770   2.3370 -2.4486 -0.8770
H21 0.8487 -3.2767 0.8770   -2.3370 2.4486 0.8770
H22 0.8487 -3.2767 -0.8770   -2.3370 2.4486 -0.8770
H23 -3.3601 3.1623 -0.8766   0.9159 -4.5224 -0.8766
H24 -3.3601 3.1623 0.8766   0.9159 -4.5224 0.8766
H25 3.3601 -3.1623 -0.8766   -0.9159 4.5224 -0.8766
H26 3.3601 -3.1623 0.8766   -0.9159 4.5224 0.8766
H27 -3.8143 5.4648 0.0000   2.6330 -6.1220 0.0000
H28 -2.2821 5.4493 0.8834   3.4276 -4.8119 0.8834
H29 -2.2821 5.4493 -0.8834   3.4276 -4.8119 -0.8834
H30 3.8143 -5.4648 0.0000   -2.6330 6.1220 0.0000
H31 2.2821 -5.4493 0.8834   -3.4276 4.8119 0.8834
H32 2.2821 -5.4493 -0.8834   -3.4276 4.8119 -0.8834
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 1.5328 1.5327 2.5636 2.5651 3.9370 3.9377 5.1278 5.1235 6.4601 1.0990 1.0990 2.1610 2.1610 2.1608 2.1608 2.7886 2.7886 2.7918 2.7918 4.2230 4.2230 4.2203 4.2203 5.2423 5.2423 6.0528 5.2844 5.2844 7.3050 6.6795 6.6795
C2 1.5328 2.5636 1.5327 3.9370 2.5651 5.1278 3.9377 6.4601 5.1235 2.1610 2.1610 1.0990 1.0990 2.7886 2.7886 2.1608 2.1608 4.2230 4.2230 2.7918 2.7918 5.2423 5.2423 4.2203 4.2203 7.3050 6.6795 6.6795 6.0528 5.2844 5.2844
C3 1.5327 2.5636 3.9361 1.5324 5.1287 2.5642 6.4650 3.9325 7.6870 2.1612 2.1612 2.7890 2.7890 1.0991 1.0991 4.2201 4.2201 2.1613 2.1613 5.2467 5.2467 2.7884 2.7884 6.6400 6.6400 4.7431 4.2554 4.2554 8.6066 7.8105 7.8105
C4 2.5636 1.5327 3.9361 5.1287 1.5324 6.4650 2.5642 7.6870 3.9325 2.7890 2.7890 2.1612 2.1612 4.2201 4.2201 1.0991 1.0991 5.2467 5.2467 2.1613 2.1613 6.6400 6.6400 2.7884 2.7884 8.6066 7.8105 7.8105 4.7431 4.2554 4.2554
C5 2.5651 3.9370 1.5324 5.1287 6.4661 1.5327 7.6929 2.5583 9.0094 2.7916 2.7916 4.2209 4.2209 2.1605 2.1605 5.2448 5.2448 1.0992 1.0992 6.6446 6.6446 2.1593 2.1593 7.7692 7.7692 3.5111 2.8261 2.8261 9.8693 9.1807 9.1807
C6 3.9370 2.5651 5.1287 1.5324 6.4661 7.6929 1.5327 9.0094 2.5583 4.2209 4.2209 2.7916 2.7916 5.2448 5.2448 2.1605 2.1605 6.6446 6.6446 1.0992 1.0992 7.7692 7.7692 2.1593 2.1593 9.8693 9.1807 9.1807 3.5111 2.8261 2.8261
C7 3.9377 5.1278 2.5642 6.4650 1.5327 7.6929 9.0139 1.5313 10.2513 4.2230 4.2230 5.2435 5.2435 2.7895 2.7895 6.6419 6.6419 2.1605 2.1605 7.7724 7.7724 1.0982 1.0982 9.1399 9.1399 2.1849 2.1809 2.1809 11.1658 10.3554 10.3554
C8 5.1278 3.9377 6.4650 2.5642 7.6929 1.5327 9.0139 10.2513 1.5313 5.2435 5.2435 4.2230 4.2230 6.6419 6.6419 2.7895 2.7895 7.7724 7.7724 2.1605 2.1605 9.1399 9.1399 1.0982 1.0982 11.1658 10.3554 10.3554 2.1849 2.1809 2.1809
C9 5.1235 6.4601 3.9325 7.6870 2.5583 9.0094 1.5313 10.2513 11.5593 5.2403 5.2403 6.6371 6.6371 4.2179 4.2179 7.7646 7.7646 2.7820 2.7820 9.1390 9.1390 2.1619 2.1619 10.3079 10.3079 1.0946 1.0958 1.0958 12.4272 11.7036 11.7036
C10 6.4601 5.1235 7.6870 3.9325 9.0094 2.5583 10.2513 1.5313 11.5593 6.6371 6.6371 5.2403 5.2403 7.7646 7.7646 4.2179 4.2179 9.1390 9.1390 2.7820 2.7820 10.3079 10.3079 2.1619 2.1619 12.4272 11.7036 11.7036 1.0946 1.0958 1.0958
H11 1.0990 2.1610 2.1612 2.7890 2.7916 4.2209 4.2230 5.2435 5.2403 6.6371 1.7542 2.5158 3.0670 3.0670 2.5159 3.1055 2.5627 2.5673 3.1094 4.4145 4.7503 4.7490 4.4133 5.4170 5.1252 6.2193 5.1701 5.4616 7.4060 6.8000 7.0242
H12 1.0990 2.1610 2.1612 2.7890 2.7916 4.2209 4.2230 5.2435 5.2403 6.6371 1.7542 3.0670 2.5158 2.5159 3.0670 2.5627 3.1055 3.1094 2.5673 4.7503 4.4145 4.4133 4.7490 5.1252 5.4170 6.2193 5.4616 5.1701 7.4060 7.0242 6.8000
H13 2.1610 1.0990 2.7890 2.1612 4.2209 2.7916 5.2435 4.2230 6.6371 5.2403 2.5158 3.0670 1.7542 3.1055 2.5627 3.0670 2.5159 4.4145 4.7503 2.5673 3.1094 5.4170 5.1252 4.7490 4.4133 7.4060 6.8000 7.0242 6.2193 5.1701 5.4616
H14 2.1610 1.0990 2.7890 2.1612 4.2209 2.7916 5.2435 4.2230 6.6371 5.2403 3.0670 2.5158 1.7542 2.5627 3.1055 2.5159 3.0670 4.7503 4.4145 3.1094 2.5673 5.1252 5.4170 4.4133 4.7490 7.4060 7.0242 6.8000 6.2193 5.4616 5.1701
H15 2.1608 2.7886 1.0991 4.2201 2.1605 5.2448 2.7895 6.6419 4.2179 7.7646 3.0670 2.5159 3.1055 2.5627 1.7541 4.4119 4.7478 3.0671 2.5160 5.4216 5.1300 2.5626 3.1052 6.7636 6.9873 4.8982 4.7792 4.4432 8.7237 7.9306 7.7327
H16 2.1608 2.7886 1.0991 4.2201 2.1605 5.2448 2.7895 6.6419 4.2179 7.7646 2.5159 3.0670 2.5627 3.1055 1.7541 4.7478 4.4119 2.5160 3.0671 5.1300 5.4216 3.1052 2.5626 6.9873 6.7636 4.8982 4.4432 4.7792 8.7237 7.7327 7.9306
H17 2.7886 2.1608 4.2201 1.0991 5.2448 2.1605 6.6419 2.7895 7.7646 4.2179 3.1055 2.5627 3.0670 2.5159 4.4119 4.7478 1.7541 5.4216 5.1300 3.0671 2.5160 6.7636 6.9873 2.5626 3.1052 8.7237 7.9306 7.7327 4.8982 4.7792 4.4432
H18 2.7886 2.1608 4.2201 1.0991 5.2448 2.1605 6.6419 2.7895 7.7646 4.2179 2.5627 3.1055 2.5159 3.0670 4.7478 4.4119 1.7541 5.1300 5.4216 2.5160 3.0671 6.9873 6.7636 3.1052 2.5626 8.7237 7.7327 7.9306 4.8982 4.4432 4.7792
H19 2.7918 4.2230 2.1613 5.2467 1.0992 6.6446 2.1605 7.7724 2.7820 9.1390 2.5673 3.1094 4.4145 4.7503 3.0671 2.5160 5.4216 5.1300 1.7541 6.7697 6.9933 3.0652 2.5140 7.8899 7.6926 3.7883 2.6028 3.1422 9.9462 9.2707 9.4363
H20 2.7918 4.2230 2.1613 5.2467 1.0992 6.6446 2.1605 7.7724 2.7820 9.1390 3.1094 2.5673 4.7503 4.4145 2.5160 3.0671 5.1300 5.4216 1.7541 6.9933 6.7697 2.5140 3.0652 7.6926 7.8899 3.7883 3.1422 2.6028 9.9462 9.4363 9.2707
H21 4.2230 2.7918 5.2467 2.1613 6.6446 1.0992 7.7724 2.1605 9.1390 2.7820 4.4145 4.7503 2.5673 3.1094 5.4216 5.1300 3.0671 2.5160 6.7697 6.9933 1.7541 7.8899 7.6926 3.0652 2.5140 9.9462 9.2707 9.4363 3.7883 2.6028 3.1422
H22 4.2230 2.7918 5.2467 2.1613 6.6446 1.0992 7.7724 2.1605 9.1390 2.7820 4.7503 4.4145 3.1094 2.5673 5.1300 5.4216 2.5160 3.0671 6.9933 6.7697 1.7541 7.6926 7.8899 2.5140 3.0652 9.9462 9.4363 9.2707 3.7883 3.1422 2.6028
H23 4.2203 5.2423 2.7884 6.6400 2.1593 7.7692 1.0982 9.1399 2.1619 10.3079 4.7490 4.4133 5.4170 5.1252 2.5626 3.1052 6.7636 6.9873 3.0652 2.5140 7.8899 7.6926 1.7533 9.2283 9.3934 2.5052 3.0806 2.5283 11.2546 10.4447 10.2953
H24 4.2203 5.2423 2.7884 6.6400 2.1593 7.7692 1.0982 9.1399 2.1619 10.3079 4.4133 4.7490 5.1252 5.4170 3.1052 2.5626 6.9873 6.7636 2.5140 3.0652 7.6926 7.8899 1.7533 9.3934 9.2283 2.5052 2.5283 3.0806 11.2546 10.2953 10.4447
H25 5.2423 4.2203 6.6400 2.7884 7.7692 2.1593 9.1399 1.0982 10.3079 2.1619 5.4170 5.1252 4.7490 4.4133 6.7636 6.9873 2.5626 3.1052 7.8899 7.6926 3.0652 2.5140 9.2283 9.3934 1.7533 11.2546 10.4447 10.2953 2.5052 3.0806 2.5283
H26 5.2423 4.2203 6.6400 2.7884 7.7692 2.1593 9.1399 1.0982 10.3079 2.1619 5.1252 5.4170 4.4133 4.7490 6.9873 6.7636 3.1052 2.5626 7.6926 7.8899 2.5140 3.0652 9.3934 9.2283 1.7533 11.2546 10.2953 10.4447 2.5052 2.5283 3.0806
H27 6.0528 7.3050 4.7431 8.6066 3.5111 9.8693 2.1849 11.1658 1.0946 12.4272 6.2193 6.2193 7.4060 7.4060 4.8982 4.8982 8.7237 8.7237 3.7883 3.7883 9.9462 9.9462 2.5052 2.5052 11.2546 11.2546 1.7687 1.7687 13.3285 12.5324 12.5324
H28 5.2844 6.6795 4.2554 7.8105 2.8261 9.1807 2.1809 10.3554 1.0958 11.7036 5.1701 5.4616 6.8000 7.0242 4.7792 4.4432 7.9306 7.7327 2.6028 3.1422 9.2707 9.4363 3.0806 2.5283 10.4447 10.2953 1.7687 1.7668 12.5324 11.8157 11.9470
H29 5.2844 6.6795 4.2554 7.8105 2.8261 9.1807 2.1809 10.3554 1.0958 11.7036 5.4616 5.1701 7.0242 6.8000 4.4432 4.7792 7.7327 7.9306 3.1422 2.6028 9.4363 9.2707 2.5283 3.0806 10.2953 10.4447 1.7687 1.7668 12.5324 11.9470 11.8157
H30 7.3050 6.0528 8.6066 4.7431 9.8693 3.5111 11.1658 2.1849 12.4272 1.0946 7.4060 7.4060 6.2193 6.2193 8.7237 8.7237 4.8982 4.8982 9.9462 9.9462 3.7883 3.7883 11.2546 11.2546 2.5052 2.5052 13.3285 12.5324 12.5324 1.7687 1.7687
H31 6.6795 5.2844 7.8105 4.2554 9.1807 2.8261 10.3554 2.1809 11.7036 1.0958 6.8000 7.0242 5.1701 5.4616 7.9306 7.7327 4.7792 4.4432 9.2707 9.4363 2.6028 3.1422 10.4447 10.2953 3.0806 2.5283 12.5324 11.8157 11.9470 1.7687 1.7668
H32 6.6795 5.2844 7.8105 4.2554 9.1807 2.8261 10.3554 2.1809 11.7036 1.0958 7.0242 6.8000 5.4616 5.1701 7.7327 7.9306 4.4432 4.7792 9.4363 9.2707 3.1422 2.6028 10.2953 10.4447 2.5283 3.0806 12.5324 11.9470 11.8157 1.7687 1.7668
Maximum atom distance is 13.3285Å 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 113.520 C1 C3 C5 113.518
C2 C1 C3 113.520 C2 C4 C6 113.518
C3 C5 C7 113.560 C4 C6 C8 113.560
C5 C7 C9 113.186 C6 C8 C10 113.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.255 C1 C2 H14 109.255
C1 C3 H15 109.264 C1 C3 H16 109.264
C2 C1 H11 109.255 C2 C1 H12 109.255
C2 C4 H17 109.264 C2 C4 H18 109.264
C3 C1 H11 109.264 C3 C1 H12 109.264
C3 C5 H19 109.302 C3 C5 H20 109.302
C4 C2 H13 109.264 C4 C2 H14 109.264
C4 C6 H21 109.302 C4 C6 H22 109.302
C5 C3 H15 109.256 C5 C3 H16 109.256
C5 C7 H23 109.208 C5 C7 H24 109.208
C6 C4 H17 109.256 C6 C4 H18 109.256
C6 C8 H25 109.208 C6 C8 H26 109.208
C7 C5 H19 109.205 C7 C5 H20 109.205
C7 C9 H27 111.490 C7 C9 H28 111.127
C7 C9 H29 111.127 C8 C6 H21 109.205
C8 C6 H22 109.205 C8 C10 H30 111.490
C8 C10 H31 111.127 C8 C10 H32 111.127
C9 C7 H23 109.466 C9 C7 H24 109.466
C10 C8 H25 109.466 C10 C8 H26 109.466
H11 C1 H12 106.010 H13 C2 H14 106.010
H15 C3 H16 106.010 H17 C4 H18 106.010
H19 C5 H20 105.989 H21 C6 H22 105.989
H23 C7 H24 106.057 H25 C8 H26 106.057
H27 C9 H28 107.704 H27 C9 H29 107.704
H28 C9 H29 107.503 H30 C10 H31 107.704
H30 C10 H32 107.704 H31 C10 H32 107.503

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