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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

B3LYPultrafine/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7759   1.7187 0.4470 0.0000
C2 0.7028 1.1121 0.9709   0.6597 1.3207 0.7028
C3 -0.7028 -1.1121 0.9709   1.2195 -0.8320 -0.7028
C4 0.0000 1.5817 -0.3155   -0.7035 1.4514 0.0000
C5 0.0000 -1.5817 -0.3155   0.0928 -1.6102 0.0000
C6 0.3032 0.7051 -1.5425   -1.6703 0.2942 0.3032
C7 -0.3032 -0.7051 -1.5425   -1.3153 -1.0706 -0.3032
H8 -0.7510 0.4566 2.4453   2.2516 1.0574 -0.7510
H9 0.7510 -0.4566 2.4453   2.4815 0.1736 0.7510
H10 1.7219 0.7827 0.6973   0.4779 0.9330 1.7219
H11 -1.7219 -0.7827 0.6973   0.8719 -0.5820 -1.7219
H12 0.8474 1.9741 1.6449   1.0951 2.3245 0.8474
H13 -0.8474 -1.9741 1.6449   2.0888 -1.4965 -0.8474
H14 0.3383 2.6075 -0.5432   -1.1820 2.3868 0.3383
H15 -0.3383 -2.6075 -0.5432   0.1306 -2.6603 -0.3383
H16 -1.0923 1.6548 -0.1554   -0.5669 1.5624 -1.0923
H17 1.0923 -1.6548 -0.1554   0.2661 -1.6406 1.0923
H18 1.4028 0.6256 -1.6419   -1.7465 0.1922 1.4028
H19 -1.4028 -0.6256 -1.6419   -1.4316 -1.0187 -1.4028
H20 -0.0431 1.2274 -2.4521   -2.6821 0.5707 -0.0431
H21 0.0431 -1.2274 -2.4521   -2.0642 -1.8051 0.0431
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 1.5423 1.5423 2.6222 2.6222 3.4059 3.4059 1.1048 1.1048 2.1774 2.1774 2.1522 2.1522 3.5059 3.5059 2.7679 2.7679 3.7470 3.7470 4.4028 4.4028
C2 1.5423 2.6312 1.5392 3.0669 2.5772 3.2605 2.1719 2.1534 1.1054 3.0894 1.1037 3.5188 2.1590 4.1487 2.1875 3.0126 2.7483 3.7789 3.5052 4.1983
C3 1.5423 2.6312 3.0669 1.5392 3.2605 2.5772 2.1534 2.1719 3.0894 1.1054 3.5188 1.1037 4.1487 2.1590 3.0126 2.1875 3.7789 2.7483 4.1983 3.5052
C4 2.6222 1.5392 3.0669 3.1634 1.5381 2.6128 3.0744 3.5130 2.1516 3.0954 2.1715 4.1479 1.1038 4.2090 1.1064 3.4196 2.1544 2.9325 2.1662 3.5296
C5 2.6222 3.0669 1.5392 3.1634 2.6128 1.5381 3.5130 3.0744 3.0954 2.1516 4.1479 2.1715 4.2090 1.1038 3.4196 1.1064 2.9325 2.1544 3.5296 2.1662
C6 3.4059 2.5772 3.2605 1.5381 2.6128 1.5350 4.1322 4.1776 2.6525 3.3662 3.4736 4.3198 2.1492 3.5190 2.1848 2.8488 1.1070 2.1659 1.1047 2.1517
C7 3.4059 3.2605 2.5772 2.6128 1.5381 1.5350 4.1776 4.1322 3.3662 2.6525 4.3198 3.4736 3.5190 2.1492 2.8488 2.1848 2.1659 1.1070 2.1517 1.1047
H8 1.1048 2.1719 2.1534 3.0744 3.5130 4.1322 4.1776 1.7578 3.0458 2.3525 2.3448 2.5609 3.8398 4.3000 2.8837 3.8235 4.6230 4.2780 5.0080 5.2394
H9 1.1048 2.1534 2.1719 3.5130 3.0744 4.1776 4.1322 1.7578 2.3525 3.0458 2.5609 2.3448 4.3000 3.8398 3.8235 2.8837 4.2780 4.6230 5.2394 5.0080
H10 2.1774 1.1054 3.0894 2.1516 3.0954 2.6525 3.3662 3.0458 2.3525 3.7829 1.7556 3.8857 2.6045 4.1566 3.0672 2.6580 2.3661 4.1496 3.6376 4.0962
H11 2.1774 3.0894 1.1054 3.0954 2.1516 3.3662 2.6525 2.3525 3.0458 3.7829 3.8857 1.7556 4.1566 2.6045 2.6580 3.0672 4.1496 2.3661 4.0962 3.6376
H12 2.1522 1.1037 3.5188 2.1715 4.1479 3.4736 4.3198 2.3448 2.5609 1.7556 3.8857 4.2965 2.3341 5.2139 2.6656 4.0583 3.5958 4.7565 4.2587 5.2614
H13 2.1522 3.5188 1.1037 4.1479 2.1715 4.3198 3.4736 2.5609 2.3448 3.8857 1.7556 4.2965 5.2139 2.3341 4.0583 2.6656 4.7565 3.5958 5.2614 4.2587
H14 3.5059 2.1590 4.1487 1.1038 4.2090 2.1492 3.5190 3.8398 4.3000 2.6045 4.1566 2.3341 5.2139 5.2587 1.7620 4.3458 2.5036 3.8329 2.3862 4.2939
H15 3.5059 4.1487 2.1590 4.2090 1.1038 3.5190 2.1492 4.3000 3.8398 4.1566 2.6045 5.2139 2.3341 5.2587 4.3458 1.7620 3.8329 2.5036 4.2939 2.3862
H16 2.7679 2.1875 3.0126 1.1064 3.4196 2.1848 2.8488 2.8837 3.8235 3.0672 2.6580 2.6656 4.0583 1.7620 4.3458 3.9655 3.0813 2.7397 2.5610 3.8563
H17 2.7679 3.0126 2.1875 3.4196 1.1064 2.8488 2.1848 3.8235 2.8837 2.6580 3.0672 4.0583 2.6656 4.3458 1.7620 3.9655 2.7397 3.0813 3.8563 2.5610
H18 3.7470 2.7483 3.7789 2.1544 2.9325 1.1070 2.1659 4.6230 4.2780 2.3661 4.1496 3.5958 4.7565 2.5036 3.8329 3.0813 2.7397 3.0720 1.7633 2.4370
H19 3.7470 3.7789 2.7483 2.9325 2.1544 2.1659 1.1070 4.2780 4.6230 4.1496 2.3661 4.7565 3.5958 3.8329 2.5036 2.7397 3.0813 3.0720 2.4370 1.7633
H20 4.4028 3.5052 4.1983 2.1662 3.5296 1.1047 2.1517 5.0080 5.2394 3.6376 4.0962 4.2587 5.2614 2.3862 4.2939 2.5610 3.8563 1.7633 2.4370 2.4564
H21 4.4028 4.1983 3.5052 3.5296 2.1662 2.1517 1.1047 5.2394 5.0080 4.0962 3.6376 5.2614 4.2587 4.2939 2.3862 3.8563 2.5610 2.4370 1.7633 2.4564
Maximum atom distance is 5.2614Å 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 116.624 C1 C3 C5 116.624
C2 C1 C3 117.076 C2 C4 C6 113.752
C3 C5 C7 113.752 C4 C6 C7 116.470
C5 C7 C6 116.470
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.533 C1 C2 H12 107.702
C1 C3 H11 109.533 C1 C3 H13 107.702
C2 C1 H8 109.145 C2 C1 H9 107.731
C2 C4 H14 108.417 C2 C4 H16 110.484
C3 C1 H8 107.731 C3 C1 H9 109.145
C3 C5 H15 108.417 C3 C5 H17 110.484
C4 C2 H10 107.762 C4 C2 H12 109.387
C4 C6 H18 107.962 C4 C6 H20 109.003
C5 C3 H11 107.762 C5 C3 H13 109.387
C5 C7 H19 107.962 C5 C7 H21 109.003
C6 C4 H14 107.739 C6 C4 H16 110.347
C6 C7 H19 109.051 C6 C7 H21 108.094
C7 C5 H15 107.739 C7 C5 H17 110.347
C7 C6 H18 109.051 C7 C6 H20 108.094
H8 C1 H9 105.408 H10 C2 H12 105.253
H11 C3 H13 105.253 H14 C4 H16 105.729
H15 C5 H17 105.729 H18 C6 H20 105.746
H19 C7 H21 105.746

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