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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
PBE1PBE/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 |
1.7689 |
|
1.7071 |
0.4638 |
0.0000 |
| C2 |
0.7118 |
1.0929 |
0.9621 |
|
0.6419 |
1.3069 |
0.7118 |
| C3 |
-0.7118 |
-1.0929 |
0.9621 |
|
1.2150 |
-0.8024 |
-0.7118 |
| C4 |
0.0000 |
1.5674 |
-0.3093 |
|
-0.7095 |
1.4315 |
0.0000 |
| C5 |
0.0000 |
-1.5674 |
-0.3093 |
|
0.1125 |
-1.5937 |
0.0000 |
| C6 |
0.3009 |
0.7019 |
-1.5355 |
|
-1.6658 |
0.2747 |
0.3009 |
| C7 |
-0.3009 |
-0.7019 |
-1.5355 |
|
-1.2977 |
-1.0799 |
-0.3009 |
| H8 |
-0.7404 |
0.4663 |
2.4328 |
|
2.2255 |
1.0878 |
-0.7404 |
| H9 |
0.7404 |
-0.4663 |
2.4328 |
|
2.4700 |
0.1879 |
0.7404 |
| H10 |
1.7136 |
0.7428 |
0.6757 |
|
0.4573 |
0.8940 |
1.7136 |
| H11 |
-1.7136 |
-0.7428 |
0.6757 |
|
0.8468 |
-0.5396 |
-1.7136 |
| H12 |
0.8817 |
1.9476 |
1.6294 |
|
1.0618 |
2.3067 |
0.8817 |
| H13 |
-0.8817 |
-1.9476 |
1.6294 |
|
2.0831 |
-1.4522 |
-0.8817 |
| H14 |
0.3271 |
2.5912 |
-0.5326 |
|
-1.1933 |
2.3610 |
0.3271 |
| H15 |
-0.3271 |
-2.5912 |
-0.5326 |
|
0.1655 |
-2.6402 |
-0.3271 |
| H16 |
-1.0855 |
1.6284 |
-0.1426 |
|
-0.5646 |
1.5341 |
-1.0855 |
| H17 |
1.0855 |
-1.6284 |
-0.1426 |
|
0.2894 |
-1.6088 |
1.0855 |
| H18 |
1.3940 |
0.6237 |
-1.6354 |
|
-1.7417 |
0.1731 |
1.3940 |
| H19 |
-1.3940 |
-0.6237 |
-1.6354 |
|
-1.4146 |
-1.0307 |
-1.3940 |
| H20 |
-0.0466 |
1.2231 |
-2.4378 |
|
-2.6732 |
0.5412 |
-0.0466 |
| H21 |
0.0466 |
-1.2231 |
-2.4378 |
|
-2.0318 |
-1.8195 |
0.0466 |
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 |
|
1.5337 |
1.5337 |
2.6031 |
2.6031 |
3.3915 |
3.3915 |
1.0983 |
1.0983 |
2.1641 |
2.1641 |
2.1424 |
2.1424 |
3.4811 |
3.4811 |
2.7357 |
2.7357 |
3.7312 |
3.7312 |
4.3812 |
4.3812 |
| C2 |
1.5337 |
| 2.6085 |
1.5325 |
3.0332 |
2.5612 |
3.2380 |
2.1598 |
2.1436 |
1.0992 |
3.0553 |
1.0976 |
3.4970 |
2.1511 |
4.1093 |
2.1766 |
2.9606 |
2.7262 |
3.7587 |
3.4859 |
4.1672 |
| C3 |
1.5337 |
2.6085 |
| 3.0332 |
1.5325 |
3.2380 |
2.5612 |
2.1436 |
2.1598 |
3.0553 |
1.0992 |
3.4970 |
1.0976 |
4.1093 |
2.1511 |
2.9606 |
2.1766 |
3.7587 |
2.7262 |
4.1672 |
3.4859 |
| C4 |
2.6031 |
1.5325 |
3.0332 |
| 3.1348 |
1.5308 |
2.5969 |
3.0463 |
3.4934 |
2.1417 |
3.0404 |
2.1635 |
4.1099 |
1.0977 |
4.1775 |
1.0999 |
3.3793 |
2.1430 |
2.9159 |
2.1567 |
3.5100 |
| C5 |
2.6031 |
3.0332 |
1.5325 |
3.1348 |
| 2.5969 |
1.5308 |
3.4934 |
3.0463 |
3.0404 |
2.1417 |
4.1099 |
2.1635 |
4.1775 |
1.0977 |
3.3793 |
1.0999 |
2.9159 |
2.1430 |
3.5100 |
2.1567 |
| C6 |
3.3915 |
2.5612 |
3.2380 |
1.5308 |
2.5969 |
|
1.5273 |
4.1094 |
4.1600 |
2.6243 |
3.3219 |
3.4505 |
4.2936 |
2.1392 |
3.4993 |
2.1727 |
2.8259 |
1.1004 |
2.1540 |
1.0985 |
2.1411 |
| C7 |
3.3915 |
3.2380 |
2.5612 |
2.5969 |
1.5308 |
1.5273 |
| 4.1600 |
4.1094 |
3.3219 |
2.6243 |
4.2936 |
3.4505 |
3.4993 |
2.1392 |
2.8259 |
2.1727 |
2.1540 |
1.1004 |
2.1411 |
1.0985 |
| H8 |
1.0983 |
2.1598 |
2.1436 |
3.0463 |
3.4934 |
4.1094 |
4.1600 |
| 1.7499 |
3.0309 |
2.3445 |
2.3390 |
2.5479 |
3.8011 |
4.2793 |
2.8465 |
3.7887 |
4.5968 |
4.2621 |
4.9777 |
5.2151 |
| H9 |
1.0983 |
2.1436 |
2.1598 |
3.4934 |
3.0463 |
4.1600 |
4.1094 |
1.7499 |
| 2.3445 |
3.0309 |
2.5479 |
2.3390 |
4.2793 |
3.8011 |
3.7887 |
2.8465 |
4.2621 |
4.5968 |
5.2151 |
4.9777 |
| H10 |
2.1641 |
1.0992 |
3.0553 |
2.1417 |
3.0404 |
2.6243 |
3.3219 |
3.0309 |
2.3445 |
| 3.7354 |
1.7474 |
3.8579 |
2.6075 |
4.0915 |
3.0478 |
2.5859 |
2.3361 |
4.1068 |
3.6088 |
4.0420 |
| H11 |
2.1641 |
3.0553 |
1.0992 |
3.0404 |
2.1417 |
3.3219 |
2.6243 |
2.3445 |
3.0309 |
3.7354 |
| 3.8579 |
1.7474 |
4.0915 |
2.6075 |
2.5859 |
3.0478 |
4.1068 |
2.3361 |
4.0420 |
3.6088 |
| H12 |
2.1424 |
1.0976 |
3.4970 |
2.1635 |
4.1099 |
3.4505 |
4.2936 |
2.3390 |
2.5479 |
1.7474 |
3.8579 |
| 4.2757 |
2.3229 |
5.1707 |
2.6668 |
3.9962 |
3.5601 |
4.7381 |
4.2343 |
5.2243 |
| H13 |
2.1424 |
3.4970 |
1.0976 |
4.1099 |
2.1635 |
4.2936 |
3.4505 |
2.5479 |
2.3390 |
3.8579 |
1.7474 |
4.2757 |
| 5.1707 |
2.3229 |
3.9962 |
2.6668 |
4.7381 |
3.5601 |
5.2243 |
4.2343 |
| H14 |
3.4811 |
2.1511 |
4.1093 |
1.0977 |
4.1775 |
2.1392 |
3.4993 |
3.8011 |
4.2793 |
2.6075 |
4.0915 |
2.3229 |
5.1707 |
| 5.2236 |
1.7534 |
4.3050 |
2.4952 |
3.8097 |
2.3752 |
4.2730 |
| H15 |
3.4811 |
4.1093 |
2.1511 |
4.1775 |
1.0977 |
3.4993 |
2.1392 |
4.2793 |
3.8011 |
4.0915 |
2.6075 |
5.1707 |
2.3229 |
5.2236 |
| 4.3050 |
1.7534 |
3.8097 |
2.4952 |
4.2730 |
2.3752 |
| H16 |
2.7357 |
2.1766 |
2.9606 |
1.0999 |
3.3793 |
2.1727 |
2.8259 |
2.8465 |
3.7887 |
3.0478 |
2.5859 |
2.6668 |
3.9962 |
1.7534 |
4.3050 |
| 3.9141 |
3.0636 |
2.7195 |
2.5518 |
3.8316 |
| H17 |
2.7357 |
2.9606 |
2.1766 |
3.3793 |
1.0999 |
2.8259 |
2.1727 |
3.7887 |
2.8465 |
2.5859 |
3.0478 |
3.9962 |
2.6668 |
4.3050 |
1.7534 |
3.9141 |
| 2.7195 |
3.0636 |
3.8316 |
2.5518 |
| H18 |
3.7312 |
2.7262 |
3.7587 |
2.1430 |
2.9159 |
1.1004 |
2.1540 |
4.5968 |
4.2621 |
2.3361 |
4.1068 |
3.5601 |
4.7381 |
2.4952 |
3.8097 |
3.0636 |
2.7195 |
| 3.0543 |
1.7546 |
2.4228 |
| H19 |
3.7312 |
3.7587 |
2.7262 |
2.9159 |
2.1430 |
2.1540 |
1.1004 |
4.2621 |
4.5968 |
4.1068 |
2.3361 |
4.7381 |
3.5601 |
3.8097 |
2.4952 |
2.7195 |
3.0636 |
3.0543 |
| 2.4228 |
1.7546 |
| H20 |
4.3812 |
3.4859 |
4.1672 |
2.1567 |
3.5100 |
1.0985 |
2.1411 |
4.9777 |
5.2151 |
3.6088 |
4.0420 |
4.2343 |
5.2243 |
2.3752 |
4.2730 |
2.5518 |
3.8316 |
1.7546 |
2.4228 |
| 2.4480 |
| H21 |
4.3812 |
4.1672 |
3.4859 |
3.5100 |
2.1567 |
2.1411 |
1.0985 |
5.2151 |
4.9777 |
4.0420 |
3.6088 |
5.2243 |
4.2343 |
4.2730 |
2.3752 |
3.8316 |
2.5518 |
2.4228 |
1.7546 |
2.4480 |
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Maximum atom distance is 5.2243Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.202 |
|
C1 |
C3 |
C5 |
116.202 |
|
C2 |
C1 |
C3 |
116.516 |
|
C2 |
C4 |
C6 |
113.463 |
|
C3 |
C5 |
C7 |
113.463 |
|
C4 |
C6 |
C7 |
116.246 |
|
C5 |
C7 |
C6 |
116.246 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.460 |
|
C1 |
C2 |
H12 |
107.870 |
|
C1 |
C3 |
H11 |
109.460 |
|
C1 |
C3 |
H13 |
107.870 |
|
C2 |
C1 |
H8 |
109.170 |
|
C2 |
C1 |
H9 |
107.917 |
|
C2 |
C4 |
H14 |
108.611 |
|
C2 |
C4 |
H16 |
110.476 |
|
C3 |
C1 |
H8 |
107.917 |
|
C3 |
C1 |
H9 |
109.170 |
|
C3 |
C5 |
H15 |
108.611 |
|
C3 |
C5 |
H17 |
110.476 |
|
C4 |
C2 |
H10 |
107.807 |
|
C4 |
C2 |
H12 |
109.584 |
|
C4 |
C6 |
H18 |
107.949 |
|
C4 |
C6 |
H20 |
109.115 |
|
C5 |
C3 |
H11 |
107.807 |
|
C5 |
C3 |
H13 |
109.584 |
|
C5 |
C7 |
H19 |
107.949 |
|
C5 |
C7 |
H21 |
109.115 |
|
C6 |
C4 |
H14 |
107.813 |
|
C6 |
C4 |
H16 |
110.292 |
|
C6 |
C7 |
H19 |
109.034 |
|
C6 |
C7 |
H21 |
108.146 |
|
C7 |
C5 |
H15 |
107.813 |
|
C7 |
C5 |
H17 |
110.292 |
|
C7 |
C6 |
H18 |
109.034 |
|
C7 |
C6 |
H20 |
108.146 |
|
H8 |
C1 |
H9 |
105.618 |
|
H10 |
C2 |
H12 |
105.390 |
|
H11 |
C3 |
H13 |
105.390 |
|
H14 |
C4 |
H16 |
105.851 |
|
H15 |
C5 |
H17 |
105.851 |
|
H18 |
C6 |
H20 |
105.869 |
|
H19 |
C7 |
H21 |
105.869 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.