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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=FULL/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.8087   1.7437 0.4808 0.0000
C2 0.7439 1.1024 0.9784   0.6501 1.3228 0.7439
C3 -0.7439 -1.1024 0.9784   1.2362 -0.8027 -0.7439
C4 0.0000 1.5892 -0.3125   -0.7237 1.4489 0.0000
C5 0.0000 -1.5892 -0.3125   0.1212 -1.6150 0.0000
C6 0.3200 0.7131 -1.5698   -1.7028 0.2702 0.3200
C7 -0.3200 -0.7131 -1.5698   -1.3237 -1.1047 -0.3200
H8 -0.7427 0.4861 2.4699   2.2518 1.1251 -0.7427
H9 0.7427 -0.4861 2.4699   2.5102 0.1880 0.7427
H10 1.7436 0.7295 0.6862   0.4676 0.8856 1.7436
H11 -1.7436 -0.7295 0.6862   0.8554 -0.5208 -1.7436
H12 0.9145 1.9687 1.6458   1.0632 2.3354 0.9145
H13 -0.9145 -1.9687 1.6458   2.1099 -1.4604 -0.9145
H14 0.3247 2.6243 -0.5321   -1.2106 2.3885 0.3247
H15 -0.3247 -2.6243 -0.5321   0.1846 -2.6714 -0.3247
H16 -1.0921 1.6244 -0.1385   -0.5653 1.5292 -1.0921
H17 1.0921 -1.6244 -0.1385   0.2983 -1.6028 1.0921
H18 1.4192 0.6180 -1.6603   -1.7648 0.1544 1.4192
H19 -1.4192 -0.6180 -1.6603   -1.4363 -1.0371 -1.4192
H20 -0.0323 1.2463 -2.4741   -2.7163 0.5438 -0.0323
H21 0.0323 -1.2463 -2.4741   -2.0538 -1.8591 0.0323
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 1.5679 1.5679 2.6505 2.6505 3.4677 3.4677 1.1068 1.1068 2.1982 2.1982 2.1769 2.1769 3.5316 3.5316 2.7610 2.7610 3.7987 3.7987 4.4606 4.4606
C2 1.5679 2.6599 1.5674 3.0764 2.6123 3.3047 2.1942 2.1789 1.1062 3.1030 1.1068 3.5535 2.1849 4.1608 2.2116 2.9672 2.7665 3.8212 3.5415 4.2358
C3 1.5679 2.6599 3.0764 1.5674 3.3047 2.6123 2.1789 2.1942 3.1030 1.1062 3.5535 1.1068 4.1608 2.1849 2.9672 2.2116 3.8212 2.7665 4.2358 3.5415
C4 2.6505 1.5674 3.0764 3.1783 1.5654 2.6427 3.0838 3.5496 2.1855 3.0681 2.1943 4.1629 1.1069 4.2317 1.1064 3.3986 2.1849 2.9500 2.1888 3.5656
C5 2.6505 3.0764 1.5674 3.1783 2.6427 1.5654 3.5496 3.0838 3.0681 2.1855 4.1629 2.1943 4.2317 1.1069 3.3986 1.1064 2.9500 2.1849 3.5656 2.1888
C6 3.4677 2.6123 3.3047 1.5654 2.6427 1.5633 4.1832 4.2350 2.6676 3.3806 3.5028 4.3653 2.1747 3.5540 2.2075 2.8476 1.1070 2.1920 1.1073 2.1771
C7 3.4677 3.3047 2.6123 2.6427 1.5654 1.5633 4.2350 4.1832 3.3806 2.6676 4.3653 3.5028 3.5540 2.1747 2.8476 2.2075 2.1920 1.1070 2.1771 1.1073
H8 1.1068 2.1942 2.1789 3.0838 3.5496 4.1832 4.2350 1.7753 3.0696 2.3792 2.3715 2.5951 3.8371 4.3429 2.8673 3.8242 4.6636 4.3284 5.0522 5.2956
H9 1.1068 2.1789 2.1942 3.5496 3.0838 4.2350 4.1832 1.7753 2.3792 3.0696 2.5951 2.3715 4.3429 3.8371 3.8242 2.8673 4.3284 4.6636 5.2956 5.0522
H10 2.1982 1.1062 3.1030 2.1855 3.0681 2.6676 3.3806 3.0696 2.3792 3.7800 1.7731 3.9072 2.6623 4.1243 3.0858 2.5778 2.3714 4.1623 3.6617 4.1011
H11 2.1982 3.1030 1.1062 3.0681 2.1855 3.3806 2.6676 2.3792 3.0696 3.7800 3.9072 1.7731 4.1243 2.6623 2.5778 3.0858 4.1623 2.3714 4.1011 3.6617
H12 2.1769 1.1068 3.5535 2.1943 4.1629 3.5028 4.3653 2.3715 2.5951 1.7731 3.9072 4.3415 2.3497 5.2321 2.7071 4.0157 3.6068 4.8028 4.2885 5.2998
H13 2.1769 3.5535 1.1068 4.1629 2.1943 4.3653 3.5028 2.5951 2.3715 3.9072 1.7731 4.3415 5.2321 2.3497 4.0157 2.7071 4.8028 3.6068 5.2998 4.2885
H14 3.5316 2.1849 4.1608 1.1069 4.2317 2.1747 3.5540 3.8371 4.3429 2.6623 4.1243 2.3497 5.2321 5.2887 1.7782 4.3354 2.5488 3.8505 2.4078 4.3403
H15 3.5316 4.1608 2.1849 4.2317 1.1069 3.5540 2.1747 4.3429 3.8371 4.1243 2.6623 5.2321 2.3497 5.2887 4.3354 1.7782 3.8505 2.5488 4.3403 2.4078
H16 2.7610 2.2116 2.9672 1.1064 3.3986 2.2075 2.8476 2.8673 3.8242 3.0858 2.5778 2.7071 4.0157 1.7782 4.3354 3.9148 3.1041 2.7297 2.5925 3.8678
H17 2.7610 2.9672 2.2116 3.3986 1.1064 2.8476 2.2075 3.8242 2.8673 2.5778 3.0858 4.0157 2.7071 4.3354 1.7782 3.9148 2.7297 3.1041 3.8678 2.5925
H18 3.7987 2.7665 3.8212 2.1849 2.9500 1.1070 2.1920 4.6636 4.3284 2.3714 4.1623 3.6068 4.8028 2.5488 3.8505 3.1041 2.7297 3.0958 1.7787 2.4619
H19 3.7987 3.8212 2.7665 2.9500 2.1849 2.1920 1.1070 4.3284 4.6636 4.1623 2.3714 4.8028 3.6068 3.8505 2.5488 2.7297 3.1041 3.0958 2.4619 1.7787
H20 4.4606 3.5415 4.2358 2.1888 3.5656 1.1073 2.1771 5.0522 5.2956 3.6617 4.1011 4.2885 5.2998 2.4078 4.3403 2.5925 3.8678 1.7787 2.4619 2.4934
H21 4.4606 4.2358 3.5415 3.5656 2.1888 2.1771 1.1073 5.2956 5.0522 4.1011 3.6617 5.2998 4.2885 4.3403 2.4078 3.8678 2.5925 2.4619 1.7787 2.4934
Maximum atom distance is 5.2998Å between atoms H12 and H21.
picture of cycloheptane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 115.424 C1 C3 C5 115.424
C2 C1 C3 116.043 C2 C4 C6 112.994
C3 C5 C7 112.994 C4 C6 C7 115.268
C5 C7 C6 115.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.367 C1 C2 H12 107.705
C1 C3 H11 109.367 C1 C3 H13 107.705
C2 C1 H8 109.025 C2 C1 H9 107.861
C2 C4 H14 108.338 C2 C4 H16 110.419
C3 C1 H8 107.861 C3 C1 H9 109.025
C3 C5 H15 108.338 C3 C5 H17 110.419
C4 C2 H10 108.424 C4 C2 H12 109.068
C4 C6 H18 108.468 C4 C6 H20 108.749
C5 C3 H11 108.424 C5 C3 H13 109.068
C5 C7 H19 108.468 C5 C7 H21 108.749
C6 C4 H14 107.698 C6 C4 H16 110.238
C6 C7 H19 109.155 C6 C7 H21 108.000
C7 C5 H15 107.698 C7 C5 H17 110.238
C7 C6 H18 109.155 C7 C6 H20 108.000
H8 C1 H9 106.643 H10 C2 H12 106.494
H11 C3 H13 106.494 H14 C4 H16 106.912
H15 C5 H17 106.912 H18 C6 H20 106.888
H19 C7 H21 106.888

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