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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

MP3/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7742   1.7156 0.4524 0.0000
C2 0.7230 1.0868 0.9618   0.6529 1.2961 0.7230
C3 -0.7230 -1.0868 0.9618   1.2071 -0.8056 -0.7230
C4 0.0000 1.5666 -0.3063   -0.6956 1.4367 0.0000
C5 0.0000 -1.5666 -0.3063   0.1033 -1.5929 0.0000
C6 0.3001 0.7047 -1.5405   -1.6693 0.2886 0.3001
C7 -0.3001 -0.7047 -1.5405   -1.3099 -1.0743 -0.3001
H8 -0.7358 0.4751 2.4357   2.2340 1.0805 -0.7358
H9 0.7358 -0.4751 2.4357   2.4763 0.1617 0.7358
H10 1.7169 0.7243 0.6682   0.4614 0.8707 1.7169
H11 -1.7169 -0.7243 0.6682   0.8308 -0.5299 -1.7169
H12 0.9044 1.9399 1.6270   1.0786 2.2906 0.9044
H13 -0.9044 -1.9399 1.6270   2.0679 -1.4609 -0.9044
H14 0.3227 2.5913 -0.5274   -1.1707 2.3712 0.3227
H15 -0.3227 -2.5913 -0.5274   0.1508 -2.6402 -0.3227
H16 -1.0839 1.6193 -0.1335   -0.5419 1.5317 -1.0839
H17 1.0839 -1.6193 -0.1335   0.2839 -1.5998 1.0839
H18 1.3918 0.6291 -1.6441   -1.7501 0.1891 1.3918
H19 -1.3918 -0.6291 -1.6441   -1.4293 -1.0276 -1.3918
H20 -0.0553 1.2268 -2.4384   -2.6706 0.5645 -0.0553
H21 0.0553 -1.2268 -2.4384   -2.0449 -1.8081 0.0553
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 1.5375 1.5375 2.6044 2.6044 3.4021 3.4021 1.0976 1.0976 2.1670 2.1670 2.1454 2.1454 3.4809 3.4809 2.7269 2.7269 3.7440 3.7440 4.3880 4.3880
C2 1.5375 2.6107 1.5366 3.0284 2.5664 3.2432 2.1621 2.1476 1.0979 3.0528 1.0969 3.5003 2.1544 4.1037 2.1791 2.9416 2.7290 3.7693 3.4909 4.1666
C3 1.5375 2.6107 3.0284 1.5366 3.2432 2.5664 2.1476 2.1621 3.0528 1.0979 3.5003 1.0969 4.1037 2.1544 2.9416 2.1791 3.7693 2.7290 4.1666 3.4909
C4 2.6044 1.5366 3.0284 3.1331 1.5350 2.6024 3.0416 3.4969 2.1464 3.0241 2.1668 4.1050 1.0969 4.1763 1.0989 3.3696 2.1461 2.9237 2.1597 3.5145
C5 2.6044 3.0284 1.5366 3.1331 2.6024 1.5350 3.4969 3.0416 3.0241 2.1464 4.1050 2.1668 4.1763 1.0969 3.3696 1.0989 2.9237 2.1461 3.5145 2.1597
C6 3.4021 2.5664 3.2432 1.5350 2.6024 1.5320 4.1154 4.1704 2.6241 3.3149 3.4531 4.2986 2.1415 3.5041 2.1753 2.8276 1.0992 2.1570 1.0977 2.1441
C7 3.4021 3.2432 2.5664 2.6024 1.5350 1.5320 4.1704 4.1154 3.3149 2.6241 4.2986 3.4531 3.5041 2.1415 2.8276 2.1753 2.1570 1.0992 2.1441 1.0977
H8 1.0976 2.1621 2.1476 3.0416 3.4969 4.1154 4.1704 1.7517 3.0335 2.3506 2.3430 2.5524 3.7920 4.2841 2.8339 3.7813 4.6038 4.2772 4.9784 5.2229
H9 1.0976 2.1476 2.1621 3.4969 3.0416 4.1704 4.1154 1.7517 2.3506 3.0335 2.5524 2.3430 4.2841 3.7920 3.7813 2.8339 4.2772 4.6038 5.2229 4.9784
H10 2.1670 1.0979 3.0528 2.1464 3.0241 2.6241 3.3149 3.0335 2.3506 3.7269 1.7486 3.8585 2.6190 4.0722 3.0477 2.5565 2.3369 4.1040 3.6116 4.0272
H11 2.1670 3.0528 1.0979 3.0241 2.1464 3.3149 2.6241 2.3506 3.0335 3.7269 3.8585 1.7486 4.0722 2.6190 2.5565 3.0477 4.1040 2.3369 4.0272 3.6116
H12 2.1454 1.0969 3.5003 2.1668 4.1050 3.4531 4.2986 2.3430 2.5524 1.7486 3.8585 4.2807 2.3247 5.1652 2.6749 3.9748 3.5575 4.7510 4.2375 5.2227
H13 2.1454 3.5003 1.0969 4.1050 2.1668 4.2986 3.4531 2.5524 2.3430 3.8585 1.7486 4.2807 5.1652 2.3247 3.9748 2.6749 4.7510 3.5575 5.2227 4.2375
H14 3.4809 2.1544 4.1037 1.0969 4.1763 2.1415 3.5041 3.7920 4.2841 2.6190 4.0722 2.3247 5.1652 5.2227 1.7547 4.2970 2.4980 3.8155 2.3783 4.2781
H15 3.4809 4.1037 2.1544 4.1763 1.0969 3.5041 2.1415 4.2841 3.7920 4.0722 2.6190 5.1652 2.3247 5.2227 4.2970 1.7547 3.8155 2.4980 4.2781 2.3783
H16 2.7269 2.1791 2.9416 1.0989 3.3696 2.1753 2.8276 2.8339 3.7813 3.0477 2.5565 2.6749 3.9748 1.7547 4.2970 3.8972 3.0646 2.7262 2.5544 3.8355
H17 2.7269 2.9416 2.1791 3.3696 1.0989 2.8276 2.1753 3.7813 2.8339 2.5565 3.0477 3.9748 2.6749 4.2970 1.7547 3.8972 2.7262 3.0646 3.8355 2.5544
H18 3.7440 2.7290 3.7693 2.1461 2.9237 1.0992 2.1570 4.6038 4.2772 2.3369 4.1040 3.5575 4.7510 2.4980 3.8155 3.0646 2.7262 3.0548 1.7556 2.4212
H19 3.7440 3.7693 2.7290 2.9237 2.1461 2.1570 1.0992 4.2772 4.6038 4.1040 2.3369 4.7510 3.5575 3.8155 2.4980 2.7262 3.0646 3.0548 2.4212 1.7556
H20 4.3880 3.4909 4.1666 2.1597 3.5145 1.0977 2.1441 4.9784 5.2229 3.6116 4.0272 4.2375 5.2227 2.3783 4.2781 2.5544 3.8355 1.7556 2.4212 2.4562
H21 4.3880 4.1666 3.4909 3.5145 2.1597 2.1441 1.0977 5.2229 4.9784 4.0272 3.6116 5.2227 4.2375 4.2781 2.3783 3.8355 2.5544 2.4212 1.7556 2.4562
Maximum atom distance is 5.2229Å 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 115.816 C1 C3 C5 115.816
C2 C1 C3 116.206 C2 C4 C6 113.346
C3 C5 C7 113.346 C4 C6 C7 116.102
C5 C7 C6 116.102
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.488 C1 C2 H12 107.882
C1 C3 H11 109.488 C1 C3 H13 107.882
C2 C1 H8 109.131 C2 C1 H9 108.008
C2 C4 H14 108.638 C2 C4 H16 110.445
C3 C1 H8 108.008 C3 C1 H9 109.131
C3 C5 H15 108.638 C3 C5 H17 110.445
C4 C2 H10 107.958 C4 C2 H12 109.599
C4 C6 H18 107.971 C4 C6 H20 109.106
C5 C3 H11 107.958 C5 C3 H13 109.599
C5 C7 H19 107.971 C5 C7 H21 109.106
C6 C4 H14 107.754 C6 C4 H16 110.260
C6 C7 H19 109.017 C6 C7 H21 108.105
C7 C5 H15 107.754 C7 C5 H17 110.260
C7 C6 H18 109.017 C7 C6 H20 108.105
H8 C1 H9 105.878 H10 C2 H12 105.628
H11 C3 H13 105.628 H14 C4 H16 106.087
H15 C5 H17 106.087 H18 C6 H20 106.094
H19 C7 H21 106.094

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