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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

PBE1PBE/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 1.7689   1.7071 0.4638 0.0000
C2 0.7118 1.0929 0.9621   0.6419 1.3069 0.7118
C3 -0.7118 -1.0929 0.9621   1.2150 -0.8024 -0.7118
C4 0.0000 1.5674 -0.3093   -0.7095 1.4315 0.0000
C5 0.0000 -1.5674 -0.3093   0.1125 -1.5937 0.0000
C6 0.3009 0.7019 -1.5355   -1.6658 0.2747 0.3009
C7 -0.3009 -0.7019 -1.5355   -1.2977 -1.0799 -0.3009
H8 -0.7404 0.4663 2.4328   2.2255 1.0878 -0.7404
H9 0.7404 -0.4663 2.4328   2.4700 0.1879 0.7404
H10 1.7136 0.7428 0.6757   0.4573 0.8940 1.7136
H11 -1.7136 -0.7428 0.6757   0.8468 -0.5396 -1.7136
H12 0.8817 1.9476 1.6294   1.0618 2.3067 0.8817
H13 -0.8817 -1.9476 1.6294   2.0831 -1.4522 -0.8817
H14 0.3271 2.5912 -0.5326   -1.1933 2.3610 0.3271
H15 -0.3271 -2.5912 -0.5326   0.1655 -2.6402 -0.3271
H16 -1.0855 1.6284 -0.1426   -0.5646 1.5341 -1.0855
H17 1.0855 -1.6284 -0.1426   0.2894 -1.6088 1.0855
H18 1.3940 0.6237 -1.6354   -1.7417 0.1731 1.3940
H19 -1.3940 -0.6237 -1.6354   -1.4146 -1.0307 -1.3940
H20 -0.0466 1.2231 -2.4378   -2.6732 0.5412 -0.0466
H21 0.0466 -1.2231 -2.4378   -2.0318 -1.8195 0.0466
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 1.5337 1.5337 2.6031 2.6031 3.3915 3.3915 1.0983 1.0983 2.1641 2.1641 2.1424 2.1424 3.4811 3.4811 2.7357 2.7357 3.7312 3.7312 4.3812 4.3812
C2 1.5337 2.6085 1.5325 3.0332 2.5612 3.2380 2.1598 2.1436 1.0992 3.0553 1.0976 3.4970 2.1511 4.1093 2.1766 2.9606 2.7262 3.7587 3.4859 4.1672
C3 1.5337 2.6085 3.0332 1.5325 3.2380 2.5612 2.1436 2.1598 3.0553 1.0992 3.4970 1.0976 4.1093 2.1511 2.9606 2.1766 3.7587 2.7262 4.1672 3.4859
C4 2.6031 1.5325 3.0332 3.1348 1.5308 2.5969 3.0463 3.4934 2.1417 3.0404 2.1635 4.1099 1.0977 4.1775 1.0999 3.3793 2.1430 2.9159 2.1567 3.5100
C5 2.6031 3.0332 1.5325 3.1348 2.5969 1.5308 3.4934 3.0463 3.0404 2.1417 4.1099 2.1635 4.1775 1.0977 3.3793 1.0999 2.9159 2.1430 3.5100 2.1567
C6 3.3915 2.5612 3.2380 1.5308 2.5969 1.5273 4.1094 4.1600 2.6243 3.3219 3.4505 4.2936 2.1392 3.4993 2.1727 2.8259 1.1004 2.1540 1.0985 2.1411
C7 3.3915 3.2380 2.5612 2.5969 1.5308 1.5273 4.1600 4.1094 3.3219 2.6243 4.2936 3.4505 3.4993 2.1392 2.8259 2.1727 2.1540 1.1004 2.1411 1.0985
H8 1.0983 2.1598 2.1436 3.0463 3.4934 4.1094 4.1600 1.7499 3.0309 2.3445 2.3390 2.5479 3.8011 4.2793 2.8465 3.7887 4.5968 4.2621 4.9777 5.2151
H9 1.0983 2.1436 2.1598 3.4934 3.0463 4.1600 4.1094 1.7499 2.3445 3.0309 2.5479 2.3390 4.2793 3.8011 3.7887 2.8465 4.2621 4.5968 5.2151 4.9777
H10 2.1641 1.0992 3.0553 2.1417 3.0404 2.6243 3.3219 3.0309 2.3445 3.7354 1.7474 3.8579 2.6075 4.0915 3.0478 2.5859 2.3361 4.1068 3.6088 4.0420
H11 2.1641 3.0553 1.0992 3.0404 2.1417 3.3219 2.6243 2.3445 3.0309 3.7354 3.8579 1.7474 4.0915 2.6075 2.5859 3.0478 4.1068 2.3361 4.0420 3.6088
H12 2.1424 1.0976 3.4970 2.1635 4.1099 3.4505 4.2936 2.3390 2.5479 1.7474 3.8579 4.2757 2.3229 5.1707 2.6668 3.9962 3.5601 4.7381 4.2343 5.2243
H13 2.1424 3.4970 1.0976 4.1099 2.1635 4.2936 3.4505 2.5479 2.3390 3.8579 1.7474 4.2757 5.1707 2.3229 3.9962 2.6668 4.7381 3.5601 5.2243 4.2343
H14 3.4811 2.1511 4.1093 1.0977 4.1775 2.1392 3.4993 3.8011 4.2793 2.6075 4.0915 2.3229 5.1707 5.2236 1.7534 4.3050 2.4952 3.8097 2.3752 4.2730
H15 3.4811 4.1093 2.1511 4.1775 1.0977 3.4993 2.1392 4.2793 3.8011 4.0915 2.6075 5.1707 2.3229 5.2236 4.3050 1.7534 3.8097 2.4952 4.2730 2.3752
H16 2.7357 2.1766 2.9606 1.0999 3.3793 2.1727 2.8259 2.8465 3.7887 3.0478 2.5859 2.6668 3.9962 1.7534 4.3050 3.9141 3.0636 2.7195 2.5518 3.8316
H17 2.7357 2.9606 2.1766 3.3793 1.0999 2.8259 2.1727 3.7887 2.8465 2.5859 3.0478 3.9962 2.6668 4.3050 1.7534 3.9141 2.7195 3.0636 3.8316 2.5518
H18 3.7312 2.7262 3.7587 2.1430 2.9159 1.1004 2.1540 4.5968 4.2621 2.3361 4.1068 3.5601 4.7381 2.4952 3.8097 3.0636 2.7195 3.0543 1.7546 2.4228
H19 3.7312 3.7587 2.7262 2.9159 2.1430 2.1540 1.1004 4.2621 4.5968 4.1068 2.3361 4.7381 3.5601 3.8097 2.4952 2.7195 3.0636 3.0543 2.4228 1.7546
H20 4.3812 3.4859 4.1672 2.1567 3.5100 1.0985 2.1411 4.9777 5.2151 3.6088 4.0420 4.2343 5.2243 2.3752 4.2730 2.5518 3.8316 1.7546 2.4228 2.4480
H21 4.3812 4.1672 3.4859 3.5100 2.1567 2.1411 1.0985 5.2151 4.9777 4.0420 3.6088 5.2243 4.2343 4.2730 2.3752 3.8316 2.5518 2.4228 1.7546 2.4480
Maximum atom distance is 5.2243Å 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 116.202 C1 C3 C5 116.202
C2 C1 C3 116.516 C2 C4 C6 113.463
C3 C5 C7 113.463 C4 C6 C7 116.246
C5 C7 C6 116.246
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.460 C1 C2 H12 107.870
C1 C3 H11 109.460 C1 C3 H13 107.870
C2 C1 H8 109.170 C2 C1 H9 107.917
C2 C4 H14 108.611 C2 C4 H16 110.476
C3 C1 H8 107.917 C3 C1 H9 109.170
C3 C5 H15 108.611 C3 C5 H17 110.476
C4 C2 H10 107.807 C4 C2 H12 109.584
C4 C6 H18 107.949 C4 C6 H20 109.115
C5 C3 H11 107.807 C5 C3 H13 109.584
C5 C7 H19 107.949 C5 C7 H21 109.115
C6 C4 H14 107.813 C6 C4 H16 110.292
C6 C7 H19 109.034 C6 C7 H21 108.146
C7 C5 H15 107.813 C7 C5 H17 110.292
C7 C6 H18 109.034 C7 C6 H20 108.146
H8 C1 H9 105.618 H10 C2 H12 105.390
H11 C3 H13 105.390 H14 C4 H16 105.851
H15 C5 H17 105.851 H18 C6 H20 105.869
H19 C7 H21 105.869

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