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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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Geometry for C7H14 (cycloheptane)
1A C2
1910171554
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 INChIKey=DMEGYFMYUHOHGS-UHFFFAOYSA-N
HF/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 |
1.7709 |
|
0.0000 |
0.0000 |
1.7709 |
| C2 |
0.7074 |
1.1037 |
0.9670 |
|
0.7074 |
1.1037 |
0.9670 |
| C3 |
-0.7074 |
-1.1037 |
0.9670 |
|
-0.7074 |
-1.1037 |
0.9670 |
| C4 |
0.0000 |
1.5740 |
-0.3123 |
|
0.0000 |
1.5740 |
-0.3123 |
| C5 |
0.0000 |
-1.5740 |
-0.3123 |
|
0.0000 |
-1.5740 |
-0.3123 |
| C6 |
0.3021 |
0.7036 |
-1.5392 |
|
0.3021 |
0.7036 |
-1.5392 |
| C7 |
-0.3021 |
-0.7036 |
-1.5392 |
|
-0.3021 |
-0.7036 |
-1.5392 |
| H8 |
-0.7372 |
0.4566 |
2.4271 |
|
-0.7372 |
0.4566 |
2.4271 |
| H9 |
0.7372 |
-0.4566 |
2.4271 |
|
0.7372 |
-0.4566 |
2.4271 |
| H10 |
1.7075 |
0.7721 |
0.6978 |
|
1.7075 |
0.7721 |
0.6978 |
| H11 |
-1.7075 |
-0.7721 |
0.6978 |
|
-1.7075 |
-0.7721 |
0.6978 |
| H12 |
0.8507 |
1.9530 |
1.6299 |
|
0.8507 |
1.9530 |
1.6299 |
| H13 |
-0.8507 |
-1.9530 |
1.6299 |
|
-0.8507 |
-1.9530 |
1.6299 |
| H14 |
0.3330 |
2.5843 |
-0.5357 |
|
0.3330 |
2.5843 |
-0.5357 |
| H15 |
-0.3330 |
-2.5843 |
-0.5357 |
|
-0.3330 |
-2.5843 |
-0.5357 |
| H16 |
-1.0746 |
1.6411 |
-0.1511 |
|
-1.0746 |
1.6411 |
-0.1511 |
| H17 |
1.0746 |
-1.6411 |
-0.1511 |
|
1.0746 |
-1.6411 |
-0.1511 |
| H18 |
1.3833 |
0.6270 |
-1.6433 |
|
1.3833 |
0.6270 |
-1.6433 |
| H19 |
-1.3833 |
-0.6270 |
-1.6433 |
|
-1.3833 |
-0.6270 |
-1.6433 |
| H20 |
-0.0492 |
1.2190 |
-2.4303 |
|
-0.0492 |
1.2190 |
-2.4303 |
| H21 |
0.0492 |
-1.2190 |
-2.4303 |
|
0.0492 |
-1.2190 |
-2.4303 |
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 |
|
1.5378 |
1.5378 |
2.6110 |
2.6110 |
3.3975 |
3.3975 |
1.0874 |
1.0874 |
2.1594 |
2.1594 |
2.1349 |
2.1349 |
3.4799 |
3.4799 |
2.7463 |
2.7463 |
3.7367 |
3.7367 |
4.3747 |
4.3747 |
| C2 |
1.5378 |
| 2.6219 |
1.5357 |
3.0508 |
2.5700 |
3.2506 |
2.1535 |
2.1371 |
1.0875 |
3.0697 |
1.0868 |
3.4943 |
2.1426 |
4.1161 |
2.1713 |
2.9865 |
2.7382 |
3.7656 |
3.4824 |
4.1676 |
| C3 |
1.5378 |
2.6219 |
| 3.0508 |
1.5357 |
3.2506 |
2.5700 |
2.1371 |
2.1535 |
3.0697 |
1.0875 |
3.4943 |
1.0868 |
4.1161 |
2.1426 |
2.9865 |
2.1713 |
3.7656 |
2.7382 |
4.1676 |
3.4824 |
| C4 |
2.6110 |
1.5357 |
3.0508 |
| 3.1480 |
1.5343 |
2.6046 |
3.0490 |
3.4887 |
2.1399 |
3.0725 |
2.1539 |
4.1152 |
1.0870 |
4.1776 |
1.0887 |
3.3938 |
2.1405 |
2.9205 |
2.1480 |
3.5055 |
| C5 |
2.6110 |
3.0508 |
1.5357 |
3.1480 |
| 2.6046 |
1.5343 |
3.4887 |
3.0490 |
3.0725 |
2.1399 |
4.1152 |
2.1539 |
4.1776 |
1.0870 |
3.3938 |
1.0887 |
2.9205 |
2.1405 |
3.5055 |
2.1480 |
| C6 |
3.3975 |
2.5700 |
3.2506 |
1.5343 |
2.6046 |
|
1.5315 |
4.1076 |
4.1553 |
2.6427 |
3.3497 |
3.4503 |
4.2929 |
2.1319 |
3.4958 |
2.1682 |
2.8322 |
1.0889 |
2.1498 |
1.0877 |
2.1341 |
| C7 |
3.3975 |
3.2506 |
2.5700 |
2.6046 |
1.5343 |
1.5315 |
| 4.1553 |
4.1076 |
3.3497 |
2.6427 |
4.2929 |
3.4503 |
3.4958 |
2.1319 |
2.8322 |
2.1682 |
2.1498 |
1.0889 |
2.1341 |
1.0877 |
| H8 |
1.0874 |
2.1535 |
2.1371 |
3.0490 |
3.4887 |
4.1076 |
4.1553 |
| 1.7342 |
3.0111 |
2.3327 |
2.3230 |
2.5405 |
3.8014 |
4.2648 |
2.8573 |
3.7855 |
4.5927 |
4.2614 |
4.9647 |
5.1980 |
| H9 |
1.0874 |
2.1371 |
2.1535 |
3.4887 |
3.0490 |
4.1553 |
4.1076 |
1.7342 |
| 2.3327 |
3.0111 |
2.5405 |
2.3230 |
4.2648 |
3.8014 |
3.7855 |
2.8573 |
4.2614 |
4.5927 |
5.1980 |
4.9647 |
| H10 |
2.1594 |
1.0875 |
3.0697 |
2.1399 |
3.0725 |
2.6427 |
3.3497 |
3.0111 |
2.3327 |
| 3.7479 |
1.7313 |
3.8521 |
2.5875 |
4.1171 |
3.0358 |
2.6353 |
2.3679 |
4.1220 |
3.6153 |
4.0619 |
| H11 |
2.1594 |
3.0697 |
1.0875 |
3.0725 |
2.1399 |
3.3497 |
2.6427 |
2.3327 |
3.0111 |
3.7479 |
| 3.8521 |
1.7313 |
4.1171 |
2.5875 |
2.6353 |
3.0358 |
4.1220 |
2.3679 |
4.0619 |
3.6153 |
| H12 |
2.1349 |
1.0868 |
3.4943 |
2.1539 |
4.1152 |
3.4503 |
4.2929 |
2.3230 |
2.5405 |
1.7313 |
3.8521 |
| 4.2604 |
2.3144 |
5.1650 |
2.6412 |
4.0174 |
3.5715 |
4.7286 |
4.2229 |
5.2142 |
| H13 |
2.1349 |
3.4943 |
1.0868 |
4.1152 |
2.1539 |
4.2929 |
3.4503 |
2.5405 |
2.3230 |
3.8521 |
1.7313 |
4.2604 |
| 5.1650 |
2.3144 |
4.0174 |
2.6412 |
4.7286 |
3.5715 |
5.2142 |
4.2229 |
| H14 |
3.4799 |
2.1426 |
4.1161 |
1.0870 |
4.1776 |
2.1319 |
3.4958 |
3.8014 |
4.2648 |
2.5875 |
4.1171 |
2.3144 |
5.1650 |
| 5.2114 |
1.7375 |
4.3073 |
2.4822 |
3.8059 |
2.3663 |
4.2585 |
| H15 |
3.4799 |
4.1161 |
2.1426 |
4.1776 |
1.0870 |
3.4958 |
2.1319 |
4.2648 |
3.8014 |
4.1171 |
2.5875 |
5.1650 |
2.3144 |
5.2114 |
| 4.3073 |
1.7375 |
3.8059 |
2.4822 |
4.2585 |
2.3663 |
| H16 |
2.7463 |
2.1713 |
2.9865 |
1.0887 |
3.3938 |
2.1682 |
2.8322 |
2.8573 |
3.7855 |
3.0358 |
2.6353 |
2.6412 |
4.0174 |
1.7375 |
4.3073 |
| 3.9233 |
3.0490 |
2.7324 |
2.5346 |
3.8259 |
| H17 |
2.7463 |
2.9865 |
2.1713 |
3.3938 |
1.0887 |
2.8322 |
2.1682 |
3.7855 |
2.8573 |
2.6353 |
3.0358 |
4.0174 |
2.6412 |
4.3073 |
1.7375 |
3.9233 |
| 2.7324 |
3.0490 |
3.8259 |
2.5346 |
| H18 |
3.7367 |
2.7382 |
3.7656 |
2.1405 |
2.9205 |
1.0889 |
2.1498 |
4.5927 |
4.2614 |
2.3679 |
4.1220 |
3.5715 |
4.7286 |
2.4822 |
3.8059 |
3.0490 |
2.7324 |
| 3.0374 |
1.7383 |
2.4097 |
| H19 |
3.7367 |
3.7656 |
2.7382 |
2.9205 |
2.1405 |
2.1498 |
1.0889 |
4.2614 |
4.5927 |
4.1220 |
2.3679 |
4.7286 |
3.5715 |
3.8059 |
2.4822 |
2.7324 |
3.0490 |
3.0374 |
| 2.4097 |
1.7383 |
| H20 |
4.3747 |
3.4824 |
4.1676 |
2.1480 |
3.5055 |
1.0877 |
2.1341 |
4.9647 |
5.1980 |
3.6153 |
4.0619 |
4.2229 |
5.2142 |
2.3663 |
4.2585 |
2.5346 |
3.8259 |
1.7383 |
2.4097 |
| 2.4399 |
| H21 |
4.3747 |
4.1676 |
3.4824 |
3.5055 |
2.1480 |
2.1341 |
1.0877 |
5.1980 |
4.9647 |
4.0619 |
3.6153 |
5.2142 |
4.2229 |
4.2585 |
2.3663 |
3.8259 |
2.5346 |
2.4097 |
1.7383 |
2.4399 |
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Maximum atom distance is 5.2142Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.321 |
|
C1 |
C3 |
C5 |
116.321 |
|
C2 |
C1 |
C3 |
116.966 |
|
C2 |
C4 |
C6 |
113.685 |
|
C3 |
C5 |
C7 |
113.685 |
|
C4 |
C6 |
C7 |
116.334 |
|
C5 |
C7 |
C6 |
116.334 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.486 |
|
C1 |
C2 |
H12 |
107.617 |
|
C1 |
C3 |
H11 |
109.486 |
|
C1 |
C3 |
H13 |
107.617 |
|
C2 |
C1 |
H8 |
109.024 |
|
C2 |
C1 |
H9 |
107.755 |
|
C2 |
C4 |
H14 |
108.346 |
|
C2 |
C4 |
H16 |
110.499 |
|
C3 |
C1 |
H8 |
107.755 |
|
C3 |
C1 |
H9 |
109.024 |
|
C3 |
C5 |
H15 |
108.346 |
|
C3 |
C5 |
H17 |
110.499 |
|
C4 |
C2 |
H10 |
108.109 |
|
C4 |
C2 |
H12 |
109.240 |
|
C4 |
C6 |
H18 |
108.176 |
|
C4 |
C6 |
H20 |
108.827 |
|
C5 |
C3 |
H11 |
108.109 |
|
C5 |
C3 |
H13 |
109.240 |
|
C5 |
C7 |
H19 |
108.176 |
|
C5 |
C7 |
H21 |
108.827 |
|
C6 |
C4 |
H14 |
107.616 |
|
C6 |
C4 |
H16 |
110.349 |
|
C6 |
C7 |
H19 |
109.088 |
|
C6 |
C7 |
H21 |
107.935 |
|
C7 |
C5 |
H15 |
107.616 |
|
C7 |
C5 |
H17 |
110.349 |
|
C7 |
C6 |
H18 |
109.088 |
|
C7 |
C6 |
H20 |
107.935 |
|
H8 |
C1 |
H9 |
105.765 |
|
H10 |
C2 |
H12 |
105.544 |
|
H11 |
C3 |
H13 |
105.544 |
|
H14 |
C4 |
H16 |
105.992 |
|
H15 |
C5 |
H17 |
105.992 |
|
H18 |
C6 |
H20 |
106.006 |
|
H19 |
C7 |
H21 |
106.006 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.