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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/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7668   1.7087 0.4493 0.0000
C2 0.7103 1.0921 0.9612   0.6519 1.3006 0.7103
C3 -0.7103 -1.0921 0.9612   1.2073 -0.8118 -0.7103
C4 0.0000 1.5656 -0.3090   -0.6969 1.4355 0.0000
C5 0.0000 -1.5656 -0.3090   0.0993 -1.5927 0.0000
C6 0.2996 0.7013 -1.5339   -1.6618 0.2882 0.2996
C7 -0.2996 -0.7013 -1.5339   -1.3051 -1.0683 -0.2996
H8 -0.7385 0.4647 2.4316   2.2335 1.0677 -0.7385
H9 0.7385 -0.4647 2.4316   2.4698 0.1689 0.7385
H10 1.7125 0.7456 0.6779   0.4660 0.8935 1.7125
H11 -1.7125 -0.7456 0.6779   0.8452 -0.5487 -1.7125
H12 0.8801 1.9454 1.6276   1.0794 2.2954 0.8801
H13 -0.8801 -1.9454 1.6276   2.0688 -1.4676 -0.8801
H14 0.3255 2.5882 -0.5319   -1.1726 2.3679 0.3255
H15 -0.3255 -2.5882 -0.5319   0.1438 -2.6384 -0.3255
H16 -1.0840 1.6298 -0.1430   -0.5527 1.5398 -1.0840
H17 1.0840 -1.6298 -0.1430   0.2762 -1.6125 1.0840
H18 1.3910 0.6259 -1.6378   -1.7431 0.1889 1.3910
H19 -1.3910 -0.6259 -1.6378   -1.4248 -1.0218 -1.3910
H20 -0.0478 1.2217 -2.4349   -2.6655 0.5624 -0.0478
H21 0.0478 -1.2217 -2.4349   -2.0442 -1.8008 0.0478
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 1.5317 1.5317 2.6000 2.6000 3.3877 3.3877 1.0969 1.0969 2.1620 2.1620 2.1398 2.1398 3.4769 3.4769 2.7346 2.7346 3.7307 3.7307 4.3760 4.3760
C2 1.5317 2.6055 1.5304 3.0300 2.5587 3.2345 2.1574 2.1415 1.0976 3.0540 1.0959 3.4928 2.1485 4.1045 2.1743 2.9610 2.7268 3.7579 3.4821 4.1625
C3 1.5317 2.6055 3.0300 1.5304 3.2345 2.5587 2.1415 2.1574 3.0540 1.0976 3.4928 1.0959 4.1045 2.1485 2.9610 2.1743 3.7579 2.7268 4.1625 3.4821
C4 2.6000 1.5304 3.0300 3.1312 1.5288 2.5940 3.0443 3.4896 2.1398 3.0411 2.1608 4.1051 1.0961 4.1725 1.0985 3.3783 2.1409 2.9161 2.1541 3.5059
C5 2.6000 3.0300 1.5304 3.1312 2.5940 1.5288 3.4896 3.0443 3.0411 2.1398 4.1051 2.1608 4.1725 1.0961 3.3783 1.0985 2.9161 2.1409 3.5059 2.1541
C6 3.3877 2.5587 3.2345 1.5288 2.5940 1.5252 4.1059 4.1566 2.6250 3.3217 3.4467 4.2886 2.1366 3.4951 2.1705 2.8256 1.0990 2.1518 1.0970 2.1385
C7 3.3877 3.2345 2.5587 2.5940 1.5288 1.5252 4.1566 4.1059 3.3217 2.6250 4.2886 3.4467 3.4951 2.1366 2.8256 2.1705 2.1518 1.0990 2.1385 1.0970
H8 1.0969 2.1574 2.1415 3.0443 3.4896 4.1059 4.1566 1.7450 3.0268 2.3428 2.3364 2.5446 3.7978 4.2747 2.8469 3.7863 4.5957 4.2632 4.9732 5.2101
H9 1.0969 2.1415 2.1574 3.4896 3.0443 4.1566 4.1059 1.7450 2.3428 3.0268 2.5446 2.3364 4.2747 3.7978 3.7863 2.8469 4.2632 4.5957 5.2101 4.9732
H10 2.1620 1.0976 3.0540 2.1398 3.0411 2.6250 3.3217 3.0268 2.3428 3.7355 1.7419 3.8555 2.6044 4.0904 3.0456 2.5906 2.3410 4.1080 3.6076 4.0412
H11 2.1620 3.0540 1.0976 3.0411 2.1398 3.3217 2.6250 2.3428 3.0268 3.7355 3.8555 1.7419 4.0904 2.6044 2.5906 3.0456 4.1080 2.3410 4.0412 3.6076
H12 2.1398 1.0959 3.4928 2.1608 4.1051 3.4467 4.2886 2.3364 2.5446 1.7419 3.8555 4.2705 2.3204 5.1644 2.6631 3.9948 3.5587 4.7363 4.2295 5.2180
H13 2.1398 3.4928 1.0959 4.1051 2.1608 4.2886 3.4467 2.5446 2.3364 3.8555 1.7419 4.2705 5.1644 2.3204 3.9948 2.6631 4.7363 3.5587 5.2180 4.2295
H14 3.4769 2.1485 4.1045 1.0961 4.1725 2.1366 3.4951 3.7978 4.2747 2.6044 4.0904 2.3204 5.1644 5.2173 1.7483 4.3033 2.4918 3.8079 2.3724 4.2679
H15 3.4769 4.1045 2.1485 4.1725 1.0961 3.4951 2.1366 4.2747 3.7978 4.0904 2.6044 5.1644 2.3204 5.2173 4.3033 1.7483 3.8079 2.4918 4.2679 2.3724
H16 2.7346 2.1743 2.9610 1.0985 3.3783 2.1705 2.8256 2.8469 3.7863 3.0456 2.5906 2.6631 3.9948 1.7483 4.3033 3.9146 3.0607 2.7234 2.5482 3.8295
H17 2.7346 2.9610 2.1743 3.3783 1.0985 2.8256 2.1705 3.7863 2.8469 2.5906 3.0456 3.9948 2.6631 4.3033 1.7483 3.9146 2.7234 3.0607 3.8295 2.5482
H18 3.7307 2.7268 3.7579 2.1409 2.9161 1.0990 2.1518 4.5957 4.2632 2.3410 4.1080 3.5587 4.7363 2.4918 3.8079 3.0607 2.7234 3.0507 1.7495 2.4194
H19 3.7307 3.7579 2.7268 2.9161 2.1409 2.1518 1.0990 4.2632 4.5957 4.1080 2.3410 4.7363 3.5587 3.8079 2.4918 2.7234 3.0607 3.0507 2.4194 1.7495
H20 4.3760 3.4821 4.1625 2.1541 3.5059 1.0970 2.1385 4.9732 5.2101 3.6076 4.0412 4.2295 5.2180 2.3724 4.2679 2.5482 3.8295 1.7495 2.4194 2.4453
H21 4.3760 4.1625 3.4821 3.5059 2.1541 2.1385 1.0970 5.2101 4.9732 4.0412 3.6076 5.2180 4.2295 4.2679 2.3724 3.8295 2.5482 2.4194 1.7495 2.4453
Maximum atom distance is 5.2180Å 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 116.226 C1 C3 C5 116.226
C2 C1 C3 116.537 C2 C4 C6 113.527
C3 C5 C7 113.527 C4 C6 C7 116.291
C5 C7 C6 116.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.518 C1 C2 H12 107.895
C1 C3 H11 109.518 C1 C3 H13 107.895
C2 C1 H8 109.202 C2 C1 H9 107.974
C2 C4 H14 108.642 C2 C4 H16 110.524
C3 C1 H8 107.974 C3 C1 H9 109.202
C3 C5 H15 108.642 C3 C5 H17 110.524
C4 C2 H10 107.890 C4 C2 H12 109.614
C4 C6 H18 108.006 C4 C6 H20 109.140
C5 C3 H11 107.890 C5 C3 H13 109.614
C5 C7 H19 108.006 C5 C7 H21 109.140
C6 C4 H14 107.838 C6 C4 H16 110.333
C6 C7 H19 109.089 C6 C7 H21 108.173
C7 C5 H15 107.838 C7 C5 H17 110.333
C7 C6 H18 109.089 C7 C6 H20 108.173
H8 C1 H9 105.392 H10 C2 H12 105.141
H11 C3 H13 105.141 H14 C4 H16 105.619
H15 C5 H17 105.619 H18 C6 H20 105.629
H19 C7 H21 105.629

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