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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 5.1973Å
between atoms H8 and H21.
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 |
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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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.