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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/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7794   1.7182 0.4626 0.0000
C2 0.7308 1.0826 0.9618   0.6473 1.2954 0.7308
C3 -0.7308 -1.0826 0.9618   1.2102 -0.7953 -0.7308
C4 0.0000 1.5676 -0.3047   -0.7017 1.4345 0.0000
C5 0.0000 -1.5676 -0.3047   0.1134 -1.5929 0.0000
C6 0.2998 0.7070 -1.5444   -1.6751 0.2811 0.2998
C7 -0.2998 -0.7070 -1.5444   -1.3075 -1.0842 -0.2998
H8 -0.7345 0.4824 2.4395   2.2302 1.1001 -0.7345
H9 0.7345 -0.4824 2.4395   2.4810 0.1684 0.7345
H10 1.7193 0.7085 0.6596   0.4528 0.8556 1.7193
H11 -1.7193 -0.7085 0.6596   0.8211 -0.5126 -1.7193
H12 0.9221 1.9358 1.6263   1.0671 2.2920 0.9221
H13 -0.9221 -1.9358 1.6263   2.0736 -1.4464 -0.9221
H14 0.3228 2.5942 -0.5240   -1.1804 2.3688 0.3228
H15 -0.3228 -2.5942 -0.5240   0.1685 -2.6412 -0.3228
H16 -1.0848 1.6150 -0.1271   -0.5426 1.5264 -1.0848
H17 1.0848 -1.6150 -0.1271   0.2972 -1.5925 1.0848
H18 1.3930 0.6330 -1.6485   -1.7564 0.1827 1.3930
H19 -1.3930 -0.6330 -1.6485   -1.4272 -1.0398 -1.3930
H20 -0.0619 1.2303 -2.4407   -2.6767 0.5534 -0.0619
H21 0.0619 -1.2303 -2.4407   -2.0370 -1.8225 0.0619
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 1.5410 1.5410 2.6078 2.6078 3.4114 3.4114 1.0991 1.0991 2.1707 2.1707 2.1496 2.1496 3.4842 3.4842 2.7239 2.7239 3.7539 3.7539 4.3963 4.3963
C2 1.5410 2.6124 1.5406 3.0268 2.5706 3.2474 2.1659 2.1524 1.0993 3.0500 1.0982 3.5049 2.1585 4.1032 2.1831 2.9305 2.7303 3.7772 3.4968 4.1682
C3 1.5410 2.6124 3.0268 1.5406 3.2474 2.5706 2.1524 2.1659 3.0500 1.0993 3.5049 1.0982 4.1032 2.1585 2.9305 2.1831 3.7772 2.7303 4.1682 3.4968
C4 2.6078 1.5406 3.0268 3.1352 1.5387 2.6078 3.0410 3.5032 2.1504 3.0111 2.1712 4.1052 1.0983 4.1801 1.1003 3.3671 2.1494 2.9307 2.1634 3.5206
C5 2.6078 3.0268 1.5406 3.1352 2.6078 1.5387 3.5032 3.0410 3.0111 2.1504 4.1052 2.1712 4.1801 1.0983 3.3671 1.1003 2.9307 2.1494 3.5206 2.1634
C6 3.4114 2.5706 3.2474 1.5387 2.6078 1.5358 4.1221 4.1803 2.6216 3.3073 3.4570 4.3047 2.1456 3.5109 2.1795 2.8314 1.1006 2.1614 1.0991 2.1478
C7 3.4114 3.2474 2.5706 2.6078 1.5387 1.5358 4.1803 4.1221 3.3073 2.6216 4.3047 3.4570 3.5109 2.1456 2.8314 2.1795 2.1614 1.1006 2.1478 1.0991
H8 1.0991 2.1659 2.1524 3.0410 3.5032 4.1221 4.1803 1.7576 3.0398 2.3571 2.3490 2.5582 3.7894 4.2916 2.8271 3.7811 4.6109 4.2883 4.9828 5.2330
H9 1.0991 2.1524 2.1659 3.5032 3.0410 4.1803 4.1221 1.7576 2.3571 3.0398 2.5582 2.3490 4.2916 3.7894 3.7811 2.8271 4.2883 4.6109 5.2330 4.9828
H10 2.1707 1.0993 3.0500 2.1504 3.0111 2.6216 3.3073 3.0398 2.3571 3.7192 1.7540 3.8605 2.6282 4.0594 3.0502 2.5338 2.3323 4.1004 3.6135 4.0147
H11 2.1707 3.0500 1.0993 3.0111 2.1504 3.3073 2.6216 2.3571 3.0398 3.7192 3.8605 1.7540 4.0594 2.6282 2.5338 3.0502 4.1004 2.3323 4.0147 3.6135
H12 2.1496 1.0982 3.5049 2.1712 4.1052 3.4570 4.3047 2.3490 2.5582 1.7540 3.8605 4.2883 2.3273 5.1666 2.6841 3.9634 3.5557 4.7626 4.2434 5.2254
H13 2.1496 3.5049 1.0982 4.1052 2.1712 4.3047 3.4570 2.5582 2.3490 3.8605 1.7540 4.2883 5.1666 2.3273 3.9634 2.6841 4.7626 3.5557 5.2254 4.2434
H14 3.4842 2.1585 4.1032 1.0983 4.1801 2.1456 3.5109 3.7894 4.2916 2.6282 4.0594 2.3273 5.1666 5.2284 1.7600 4.2960 2.5012 3.8240 2.3838 4.2859
H15 3.4842 4.1032 2.1585 4.1801 1.0983 3.5109 2.1456 4.2916 3.7894 4.0594 2.6282 5.1666 2.3273 5.2284 4.2960 1.7600 3.8240 2.5012 4.2859 2.3838
H16 2.7239 2.1831 2.9305 1.1003 3.3671 2.1795 2.8314 2.8271 3.7811 3.0502 2.5338 2.6841 3.9634 1.7600 4.2960 3.8910 3.0689 2.7319 2.5588 3.8423
H17 2.7239 2.9305 2.1831 3.3671 1.1003 2.8314 2.1795 3.7811 2.8271 2.5338 3.0502 3.9634 2.6841 4.2960 1.7600 3.8910 2.7319 3.0689 3.8423 2.5588
H18 3.7539 2.7303 3.7772 2.1494 2.9307 1.1006 2.1614 4.6109 4.2883 2.3323 4.1004 3.5557 4.7626 2.5012 3.8240 3.0689 2.7319 3.0601 1.7610 2.4231
H19 3.7539 3.7772 2.7303 2.9307 2.1494 2.1614 1.1006 4.2883 4.6109 4.1004 2.3323 4.7626 3.5557 3.8240 2.5012 2.7319 3.0689 3.0601 2.4231 1.7610
H20 4.3963 3.4968 4.1682 2.1634 3.5206 1.0991 2.1478 4.9828 5.2330 3.6135 4.0147 4.2434 5.2254 2.3838 4.2859 2.5588 3.8423 1.7610 2.4231 2.4637
H21 4.3963 4.1682 3.4968 3.5206 2.1634 2.1478 1.0991 5.2330 4.9828 4.0147 3.6135 5.2254 4.2434 4.2859 2.3838 3.8423 2.5588 2.4231 1.7610 2.4637
Maximum atom distance is 5.2330Å 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 115.618 C1 C3 C5 115.618
C2 C1 C3 115.912 C2 C4 C6 113.194
C3 C5 C7 113.194 C4 C6 C7 116.035
C5 C7 C6 116.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.465 C1 C2 H12 107.900
C1 C3 H11 109.465 C1 C3 H13 107.900
C2 C1 H8 109.101 C2 C1 H9 108.062
C2 C4 H14 108.604 C2 C4 H16 110.402
C3 C1 H8 108.062 C3 C1 H9 109.101
C3 C5 H15 108.604 C3 C5 H17 110.402
C4 C2 H10 107.924 C4 C2 H12 109.597
C4 C6 H18 107.896 C4 C6 H20 109.066
C5 C3 H11 107.924 C5 C3 H13 109.597
C5 C7 H19 107.896 C5 C7 H21 109.066
C6 C4 H14 107.738 C6 C4 H16 110.256
C6 C7 H19 109.017 C6 C7 H21 108.053
C7 C5 H15 107.738 C7 C5 H17 110.256
C7 C6 H18 109.017 C7 C6 H20 108.053
H8 C1 H9 106.179 H10 C2 H12 105.913
H11 C3 H13 105.913 H14 C4 H16 106.366
H15 C5 H17 106.366 H18 C6 H20 106.361
H19 C7 H21 106.361

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