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Geometry for C7H14 (cycloheptane) 1A C2

1910171554
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 INChIKey=DMEGYFMYUHOHGS-UHFFFAOYSA-N

MP2/LANL2DZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.8140   1.7498 0.4781 0.0000
C2 0.7599 1.0860 0.9730   0.6524 1.3041 0.7599
C3 -0.7599 -1.0860 0.9730   1.2249 -0.7912 -0.7599
C4 0.0000 1.5870 -0.3044   -0.7119 1.4507 0.0000
C5 0.0000 -1.5870 -0.3044   0.1246 -1.6111 0.0000
C6 0.3079 0.7194 -1.5740   -1.7079 0.2791 0.3079
C7 -0.3079 -0.7194 -1.5740   -1.3287 -1.1087 -0.3079
H8 -0.7343 0.5050 2.4747   2.2541 1.1393 -0.7343
H9 0.7343 -0.5050 2.4747   2.5203 0.1651 0.7343
H10 1.7449 0.6872 0.6555   0.4512 0.8357 1.7449
H11 -1.7449 -0.6872 0.6555   0.8135 -0.4902 -1.7449
H12 0.9653 1.9450 1.6430   1.0723 2.3092 0.9653
H13 -0.9653 -1.9450 1.6430   2.0975 -1.4432 -0.9653
H14 0.3193 2.6258 -0.5217   -1.1953 2.3955 0.3193
H15 -0.3193 -2.6258 -0.5217   0.1888 -2.6705 -0.3193
H16 -1.0933 1.6139 -0.1153   -0.5366 1.5264 -1.0933
H17 1.0933 -1.6139 -0.1153   0.3141 -1.5872 1.0933
H18 1.4109 0.6412 -1.6741   -1.7839 0.1773 1.4109
H19 -1.4109 -0.6412 -1.6741   -1.4459 -1.0597 -1.4109
H20 -0.0659 1.2528 -2.4720   -2.7148 0.5571 -0.0659
H21 0.0659 -1.2528 -2.4720   -2.0545 -1.8600 0.0659
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21
C1 1.5698 1.5698 2.6469 2.6469 3.4771 3.4771 1.1094 1.1094 2.2043 2.2043 2.1781 2.1781 3.5288 3.5288 2.7427 2.7427 3.8169 3.8169 4.4658 4.4658
C2 1.5698 2.6510 1.5686 3.0585 2.6127 3.2995 2.1967 2.1879 1.1091 3.0853 1.1085 3.5514 2.1907 4.1445 2.2131 2.9301 2.7621 3.8345 3.5466 4.2214
C3 1.5698 2.6510 3.0585 1.5686 3.2995 2.6127 2.1879 2.1967 3.0853 1.1091 3.5514 1.1085 4.1445 2.1907 2.9301 2.2131 3.8345 2.7621 4.2214 3.5466
C4 2.6469 1.5686 3.0585 3.1740 1.5682 2.6506 3.0714 3.5552 2.1854 3.0230 2.2028 4.1472 1.1083 4.2305 1.1099 3.3878 2.1821 2.9718 2.1942 3.5732
C5 2.6469 3.0585 1.5686 3.1740 2.6506 1.5682 3.5552 3.0714 3.0230 2.1854 4.1472 2.2028 4.2305 1.1083 3.3878 1.1099 2.9718 2.1821 3.5732 2.1942
C6 3.4771 2.6127 3.2995 1.5682 2.6506 1.5650 4.1862 4.2512 2.6527 3.3411 3.5047 4.3668 2.1776 3.5624 2.2116 2.8616 1.1104 2.1944 1.1094 2.1805
C7 3.4771 3.2995 2.6127 2.6506 1.5682 1.5650 4.2512 4.1862 3.3411 2.6527 4.3668 3.5047 3.5624 2.1776 2.8616 2.2116 2.1944 1.1104 2.1805 1.1094
H8 1.1094 2.1967 2.1879 3.0714 3.5552 4.1862 4.2512 1.7824 3.0804 2.3983 2.3778 2.5976 3.8192 4.3534 2.8402 3.8129 4.6726 4.3571 5.0474 5.3104
H9 1.1094 2.1879 2.1967 3.5552 3.0714 4.2512 4.1862 1.7824 2.3983 3.0804 2.5976 2.3778 4.3534 3.8192 3.8129 2.8402 4.3571 4.6726 5.3104 5.0474
H10 2.2043 1.1091 3.0853 2.1854 3.0230 2.6527 3.3411 3.0804 2.3983 3.7507 1.7790 3.9050 2.6789 4.0771 3.0836 2.5127 2.3539 4.1414 3.6580 4.0453
H11 2.2043 3.0853 1.1091 3.0230 2.1854 3.3411 2.6527 2.3983 3.0804 3.7507 3.9050 1.7790 4.0771 2.6789 2.5127 3.0836 4.1414 2.3539 4.0453 3.6580
H12 2.1781 1.1085 3.5514 2.2028 4.1472 3.5047 4.3668 2.3778 2.5976 1.7790 3.9050 4.3427 2.3594 5.2181 2.7276 3.9716 3.5919 4.8310 4.2984 5.2885
H13 2.1781 3.5514 1.1085 4.1472 2.2028 4.3668 3.5047 2.5976 2.3778 3.9050 1.7790 4.3427 5.2181 2.3594 3.9716 2.7276 4.8310 3.5919 5.2885 4.2984
H14 3.5288 2.1907 4.1445 1.1083 4.2305 2.1776 3.5624 3.8192 4.3534 2.6789 4.0771 2.3594 5.2181 5.2903 1.7846 4.3289 2.5413 3.8724 2.4160 4.3488
H15 3.5288 4.1445 2.1907 4.2305 1.1083 3.5624 2.1776 4.3534 3.8192 4.0771 2.6789 5.2181 2.3594 5.2903 4.3289 1.7846 3.8724 2.5413 4.3488 2.4160
H16 2.7427 2.2131 2.9301 1.1099 3.3878 2.2116 2.8616 2.8402 3.8129 3.0836 2.5127 2.7276 3.9716 1.7846 4.3289 3.8987 3.1060 2.7597 2.5961 3.8879
H17 2.7427 2.9301 2.2131 3.3878 1.1099 2.8616 2.2116 3.8129 2.8402 2.5127 3.0836 3.9716 2.7276 4.3289 1.7846 3.8987 2.7597 3.1060 3.8879 2.5961
H18 3.8169 2.7621 3.8345 2.1821 2.9718 1.1104 2.1944 4.6726 4.3571 2.3539 4.1414 3.5919 4.8310 2.5413 3.8724 3.1060 2.7597 3.0996 1.7866 2.4562
H19 3.8169 3.8345 2.7621 2.9718 2.1821 2.1944 1.1104 4.3571 4.6726 4.1414 2.3539 4.8310 3.5919 3.8724 2.5413 2.7597 3.1060 3.0996 2.4562 1.7866
H20 4.4658 3.5466 4.2214 2.1942 3.5732 1.1094 2.1805 5.0474 5.3104 3.6580 4.0453 4.2984 5.2885 2.4160 4.3488 2.5961 3.8879 1.7866 2.4562 2.5092
H21 4.4658 4.2214 3.5466 3.5732 2.1942 2.1805 1.1094 5.3104 5.0474 4.0453 3.6580 5.2885 4.2984 4.3488 2.4160 3.8879 2.5961 2.4562 1.7866 2.5092
Maximum atom distance is 5.3104Å between atoms H8 and H21.
picture of cycloheptane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 115.006 C1 C3 C5 115.006
C2 C1 C3 115.217 C2 C4 C6 112.798
C3 C5 C7 112.798 C4 C6 C7 115.557
C5 C7 C6 115.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.543 C1 C2 H12 107.579
C1 C3 H11 109.543 C1 C3 H13 107.579
C2 C1 H8 108.940 C2 C1 H9 108.272
C2 C4 H14 108.628 C2 C4 H16 110.257
C3 C1 H8 108.272 C3 C1 H9 108.940
C3 C5 H15 108.628 C3 C5 H17 110.257
C4 C2 H10 108.177 C4 C2 H12 109.543
C4 C6 H18 107.879 C4 C6 H20 108.852
C5 C3 H11 108.177 C5 C3 H13 109.543
C5 C7 H19 107.879 C5 C7 H21 108.852
C6 C4 H14 107.657 C6 C4 H16 110.164
C6 C7 H19 109.035 C6 C7 H21 108.029
C7 C5 H15 107.657 C7 C5 H17 110.164
C7 C6 H18 109.035 C7 C6 H20 108.029
H8 C1 H9 106.892 H10 C2 H12 106.685
H11 C3 H13 106.685 H14 C4 H16 107.129
H15 C5 H17 107.129 H18 C6 H20 107.192
H19 C7 H21 107.192

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