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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

LSDA/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7533   1.6936 0.4537 0.0000
C2 0.7210 1.0603 0.9448   0.6382 1.2687 0.7210
C3 -0.7210 -1.0603 0.9448   1.1870 -0.7797 -0.7210
C4 0.0000 1.5413 -0.2992   -0.6879 1.4114 0.0000
C5 0.0000 -1.5413 -0.2992   0.1098 -1.5663 0.0000
C6 0.2957 0.6948 -1.5195   -1.6476 0.2779 0.2957
C7 -0.2957 -0.6948 -1.5195   -1.2880 -1.0643 -0.2957
H8 -0.7321 0.4842 2.4212   2.2134 1.0943 -0.7321
H9 0.7321 -0.4842 2.4212   2.4640 0.1588 0.7321
H10 1.7077 0.6761 0.6289   0.4325 0.8159 1.7077
H11 -1.7077 -0.6761 0.6289   0.7825 -0.4904 -1.7077
H12 0.9414 1.9111 1.6089   1.0596 2.2623 0.9414
H13 -0.9414 -1.9111 1.6089   2.0487 -1.4297 -0.9414
H14 0.3064 2.5769 -0.5163   -1.1655 2.3555 0.3064
H15 -0.3064 -2.5769 -0.5163   0.1681 -2.6227 -0.3064
H16 -1.0902 1.5831 -0.1191   -0.5247 1.4983 -1.0902
H17 1.0902 -1.5831 -0.1191   0.2946 -1.5600 1.0902
H18 1.3951 0.6176 -1.6131   -1.7180 0.1792 1.3951
H19 -1.3951 -0.6176 -1.6131   -1.3983 -1.0140 -1.3951
H20 -0.0458 1.2205 -2.4266   -2.6598 0.5510 -0.0458
H21 0.0458 -1.2205 -2.4266   -2.0281 -1.8068 0.0458
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 1.5159 1.5159 2.5668 2.5668 3.3588 3.3588 1.1029 1.1029 2.1535 2.1535 2.1353 2.1353 3.4475 3.4475 2.6834 2.6834 3.6960 3.6960 4.3547 4.3547
C2 1.5159 2.5645 1.5162 2.9726 2.5274 3.1917 2.1501 2.1367 1.1050 3.0023 1.1016 3.4690 2.1463 4.0521 2.1646 2.8733 2.6820 3.7197 3.4612 4.1261
C3 1.5159 2.5645 2.9726 1.5162 3.1917 2.5274 2.1367 2.1501 3.0023 1.1050 3.4690 1.1016 4.0521 2.1463 2.8733 2.1646 3.7197 2.6820 4.1261 3.4612
C4 2.5668 1.5162 2.9726 3.0827 1.5143 2.5645 3.0090 3.4698 2.1275 2.9487 2.1596 4.0555 1.1015 4.1353 1.1058 3.3140 2.1274 2.8868 2.1519 3.4865
C5 2.5668 2.9726 1.5162 3.0827 2.5645 1.5143 3.4698 3.0090 2.9487 2.1275 4.0555 2.1596 4.1353 1.1015 3.3140 1.1058 2.8868 2.1274 3.4865 2.1519
C6 3.3588 2.5274 3.1917 1.5143 2.5645 1.5101 4.0779 4.1364 2.5710 3.2417 3.4181 4.2553 2.1329 3.4746 2.1612 2.7894 1.1061 2.1423 1.1026 2.1339
C7 3.3588 3.1917 2.5274 2.5645 1.5143 1.5101 4.1364 4.0779 3.2417 2.5710 4.2553 3.4181 3.4746 2.1329 2.7894 2.1612 2.1423 1.1061 2.1339 1.1026
H8 1.1029 2.1501 2.1367 3.0090 3.4698 4.0779 4.1364 1.7554 3.0334 2.3475 2.3444 2.5379 3.7531 4.2638 2.7908 3.7480 4.5627 4.2342 4.9512 5.1973
H9 1.1029 2.1367 2.1501 3.4698 3.0090 4.1364 4.0779 1.7554 2.3475 3.0334 2.5379 2.3444 4.2638 3.7531 3.7480 2.7908 4.2342 4.5627 5.1973 4.9512
H10 2.1535 1.1050 3.0023 2.1275 2.9487 2.5710 3.2417 3.0334 2.3475 3.6734 1.7529 3.8304 2.6244 3.9938 3.0348 2.4586 2.2644 4.0407 3.5647 3.9617
H11 2.1535 3.0023 1.1050 2.9487 2.1275 3.2417 2.5710 2.3475 3.0334 3.6734 3.8304 1.7529 3.9938 2.6244 2.4586 3.0348 4.0407 2.2644 3.9617 3.5647
H12 2.1353 1.1016 3.4690 2.1596 4.0555 3.4181 4.2553 2.3444 2.5379 1.7529 3.8304 4.2608 2.3158 5.1201 2.6872 3.9010 3.5015 4.7154 4.2116 5.1860
H13 2.1353 3.4690 1.1016 4.0555 2.1596 4.2553 3.4181 2.5379 2.3444 3.8304 1.7529 4.2608 5.1201 2.3158 3.9010 2.6872 4.7154 3.5015 5.1860 4.2116
H14 3.4475 2.1463 4.0521 1.1015 4.1353 2.1329 3.4746 3.7531 4.2638 2.6244 3.9938 2.3158 5.1201 5.1901 1.7595 4.2517 2.4954 3.7819 2.3693 4.2588
H15 3.4475 4.0521 2.1463 4.1353 1.1015 3.4746 2.1329 4.2638 3.7531 3.9938 2.6244 5.1201 2.3158 5.1901 4.2517 1.7595 3.7819 2.4954 4.2588 2.3693
H16 2.6834 2.1646 2.8733 1.1058 3.3140 2.1612 2.7894 2.7908 3.7480 3.0348 2.4586 2.6872 3.9010 1.7595 4.2517 3.8443 3.0562 2.6773 2.5587 3.8046
H17 2.6834 2.8733 2.1646 3.3140 1.1058 2.7894 2.1612 3.7480 2.7908 2.4586 3.0348 3.9010 2.6872 4.2517 1.7595 3.8443 2.6773 3.0562 3.8046 2.5587
H18 3.6960 2.6820 3.7197 2.1274 2.8868 1.1061 2.1423 4.5627 4.2342 2.2644 4.0407 3.5015 4.7154 2.4954 3.7819 3.0562 2.6773 3.0514 1.7611 2.4209
H19 3.6960 3.7197 2.6820 2.8868 2.1274 2.1423 1.1061 4.2342 4.5627 4.0407 2.2644 4.7154 3.5015 3.7819 2.4954 2.6773 3.0562 3.0514 2.4209 1.7611
H20 4.3547 3.4612 4.1261 2.1519 3.4865 1.1026 2.1339 4.9512 5.1973 3.5647 3.9617 4.2116 5.1860 2.3693 4.2588 2.5587 3.8046 1.7611 2.4209 2.4427
H21 4.3547 4.1261 3.4612 3.4865 2.1519 2.1339 1.1026 5.1973 4.9512 3.9617 3.5647 5.1860 4.2116 4.2588 2.3693 3.8046 2.5587 2.4209 1.7611 2.4427
Maximum atom distance is 5.1973Å 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 115.680 C1 C3 C5 115.680
C2 C1 C3 115.535 C2 C4 C6 113.016
C3 C5 C7 113.016 C4 C6 C7 115.974
C5 C7 C6 115.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.512 C1 C2 H12 108.292
C1 C3 H11 109.512 C1 C3 H13 108.292
C2 C1 H8 109.365 C2 C1 H9 108.323
C2 C4 H14 109.123 C2 C4 H16 110.313
C3 C1 H8 108.323 C3 C1 H9 109.365
C3 C5 H15 109.123 C3 C5 H17 110.313
C4 C2 H10 107.480 C4 C2 H12 110.169
C4 C6 H18 107.530 C4 C6 H20 109.627
C5 C3 H11 107.480 C5 C3 H13 110.169
C5 C7 H19 107.530 C5 C7 H21 109.627
C6 C4 H14 108.210 C6 C4 H16 110.173
C6 C7 H19 108.968 C6 C7 H21 108.509
C7 C5 H15 108.210 C7 C5 H17 110.173
C7 C6 H18 108.968 C7 C6 H20 108.509
H8 C1 H9 105.463 H10 C2 H12 105.202
H11 C3 H13 105.202 H14 C4 H16 105.718
H15 C5 H17 105.718 H18 C6 H20 105.754
H19 C7 H21 105.754

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