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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

QCISD/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7751   1.7138 0.4623 0.0000
C2 0.7232 1.0876 0.9624   0.6459 1.3007 0.7232
C3 -0.7232 -1.0876 0.9624   1.2124 -0.7994 -0.7232
C4 0.0000 1.5674 -0.3065   -0.7042 1.4335 0.0000
C5 0.0000 -1.5674 -0.3065   0.1122 -1.5931 0.0000
C6 0.3002 0.7051 -1.5414   -1.6718 0.2793 0.3002
C7 -0.3002 -0.7051 -1.5414   -1.3045 -1.0822 -0.3002
H8 -0.7373 0.4760 2.4390   2.2308 1.0948 -0.7373
H9 0.7373 -0.4760 2.4390   2.4788 0.1756 0.7373
H10 1.7204 0.7257 0.6694   0.4573 0.8749 1.7204
H11 -1.7204 -0.7257 0.6694   0.8352 -0.5263 -1.7204
H12 0.9047 1.9429 1.6294   1.0671 2.3002 0.9047
H13 -0.9047 -1.9429 1.6294   2.0792 -1.4515 -0.9047
H14 0.3233 2.5950 -0.5282   -1.1858 2.3678 0.3233
H15 -0.3233 -2.5950 -0.5282   0.1658 -2.6430 -0.3233
H16 -1.0865 1.6217 -0.1335   -0.5513 1.5310 -1.0865
H17 1.0865 -1.6217 -0.1335   0.2934 -1.6005 1.0865
H18 1.3945 0.6299 -1.6464   -1.7537 0.1794 1.3945
H19 -1.3945 -0.6299 -1.6464   -1.4256 -1.0370 -1.3945
H20 -0.0557 1.2286 -2.4417   -2.6774 0.5503 -0.0557
H21 0.0557 -1.2286 -2.4417   -2.0375 -1.8221 0.0557
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 1.5383 1.5383 2.6057 2.6057 3.4038 3.4038 1.1004 1.1004 2.1700 2.1700 2.1482 2.1482 3.4848 3.4848 2.7301 2.7301 3.7481 3.7481 4.3925 4.3925
C2 1.5383 2.6121 1.5373 3.0302 2.5679 3.2450 2.1650 2.1506 1.1006 3.0569 1.0998 3.5041 2.1573 4.1083 2.1820 2.9450 2.7324 3.7736 3.4949 4.1711
C3 1.5383 2.6121 3.0302 1.5373 3.2450 2.5679 2.1506 2.1650 3.0569 1.1006 3.5041 1.0998 4.1083 2.1573 2.9450 2.1820 3.7736 2.7324 4.1711 3.4949
C4 2.6057 1.5373 3.0302 3.1348 1.5357 2.6037 3.0451 3.5010 2.1496 3.0282 2.1696 4.1096 1.0998 4.1808 1.1015 3.3735 2.1491 2.9271 2.1626 3.5184
C5 2.6057 3.0302 1.5373 3.1348 2.6037 1.5357 3.5010 3.0451 3.0282 2.1496 4.1096 2.1696 4.1808 1.0998 3.3735 1.1015 2.9271 2.1491 3.5184 2.1626
C6 3.4038 2.5679 3.2450 1.5357 2.6037 1.5327 4.1197 4.1748 2.6276 3.3192 3.4571 4.3032 2.1444 3.5079 2.1783 2.8309 1.1019 2.1600 1.1006 2.1470
C7 3.4038 3.2450 2.5679 2.6037 1.5357 1.5327 4.1748 4.1197 3.3192 2.6276 4.3032 3.4571 3.5079 2.1444 2.8309 2.1783 2.1600 1.1019 2.1470 1.1006
H8 1.1004 2.1650 2.1506 3.0451 3.5010 4.1197 4.1748 1.7552 3.0387 2.3541 2.3459 2.5563 3.7973 4.2903 2.8377 3.7874 4.6107 4.2832 4.9852 5.2302
H9 1.1004 2.1506 2.1650 3.5010 3.0451 4.1748 4.1197 1.7552 2.3541 3.0387 2.5563 2.3459 4.2903 3.7973 3.7874 2.8377 4.2832 4.6107 5.2302 4.9852
H10 2.1700 1.1006 3.0569 2.1496 3.0282 2.6276 3.3192 3.0387 2.3541 3.7343 1.7518 3.8644 2.6230 4.0789 3.0538 2.5606 2.3406 4.1113 3.6175 4.0335
H11 2.1700 3.0569 1.1006 3.0282 2.1496 3.3192 2.6276 2.3541 3.0387 3.7343 3.8644 1.7518 4.0789 2.6230 2.5606 3.0538 4.1113 2.3406 4.0335 3.6175
H12 2.1482 1.0998 3.5041 2.1696 4.1096 3.4571 4.3032 2.3459 2.5563 1.7518 3.8644 4.2865 2.3278 5.1726 2.6787 3.9809 3.5630 4.7578 4.2434 5.2300
H13 2.1482 3.5041 1.0998 4.1096 2.1696 4.3032 3.4571 2.5563 2.3459 3.8644 1.7518 4.2865 5.1726 2.3278 3.9809 2.6787 4.7578 3.5630 5.2300 4.2434
H14 3.4848 2.1573 4.1083 1.0998 4.1808 2.1444 3.5079 3.7973 4.2903 2.6230 4.0789 2.3278 5.1726 5.2300 1.7580 4.3033 2.5018 3.8211 2.3816 4.2840
H15 3.4848 4.1083 2.1573 4.1808 1.0998 3.5079 2.1444 4.2903 3.7973 4.0789 2.6230 5.1726 2.3278 5.2300 4.3033 1.7580 3.8211 2.5018 4.2840 2.3816
H16 2.7301 2.1820 2.9450 1.1015 3.3735 2.1783 2.8309 2.8377 3.7874 3.0538 2.5606 2.6787 3.9809 1.7580 4.3033 3.9041 3.0705 2.7301 2.5583 3.8414
H17 2.7301 2.9450 2.1820 3.3735 1.1015 2.8309 2.1783 3.7874 2.8377 2.5606 3.0538 3.9809 2.6787 4.3033 1.7580 3.9041 2.7301 3.0705 3.8414 2.5583
H18 3.7481 2.7324 3.7736 2.1491 2.9271 1.1019 2.1600 4.6107 4.2832 2.3406 4.1113 3.5630 4.7578 2.5018 3.8211 3.0705 2.7301 3.0603 1.7589 2.4246
H19 3.7481 3.7736 2.7324 2.9271 2.1491 2.1600 1.1019 4.2832 4.6107 4.1113 2.3406 4.7578 3.5630 3.8211 2.5018 2.7301 3.0705 3.0603 2.4246 1.7589
H20 4.3925 3.4949 4.1711 2.1626 3.5184 1.1006 2.1470 4.9852 5.2302 3.6175 4.0335 4.2434 5.2300 2.3816 4.2840 2.5583 3.8414 1.7589 2.4246 2.4597
H21 4.3925 4.1711 3.4949 3.5184 2.1626 2.1470 1.1006 5.2302 4.9852 4.0335 3.6175 5.2300 4.2434 4.2840 2.3816 3.8414 2.5583 2.4246 1.7589 2.4597
Maximum atom distance is 5.2302Å 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 115.823 C1 C3 C5 115.823
C2 C1 C3 116.215 C2 C4 C6 113.358
C3 C5 C7 113.358 C4 C6 C7 116.105
C5 C7 C6 116.105
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.520 C1 C2 H12 107.882
C1 C3 H11 109.520 C1 C3 H13 107.882
C2 C1 H8 109.142 C2 C1 H9 108.033
C2 C4 H14 108.645 C2 C4 H16 110.471
C3 C1 H8 108.033 C3 C1 H9 109.142
C3 C5 H15 108.645 C3 C5 H17 110.471
C4 C2 H10 108.004 C4 C2 H12 109.602
C4 C6 H18 108.007 C4 C6 H20 109.116
C5 C3 H11 108.004 C5 C3 H13 109.602
C5 C7 H19 108.007 C5 C7 H21 109.116
C6 C4 H14 107.762 C6 C4 H16 110.293
C6 C7 H19 109.043 C6 C7 H21 108.115
C7 C5 H15 107.762 C7 C5 H17 110.293
C7 C6 H18 109.043 C7 C6 H20 108.115
H8 C1 H9 105.787 H10 C2 H12 105.529
H11 C3 H13 105.529 H14 C4 H16 105.993
H15 C5 H17 105.993 H18 C6 H20 105.997
H19 C7 H21 105.997

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