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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
B3LYPultrafine/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7759 |
|
1.7187 |
0.4470 |
0.0000 |
| C2 |
0.7028 |
1.1121 |
0.9709 |
|
0.6597 |
1.3207 |
0.7028 |
| C3 |
-0.7028 |
-1.1121 |
0.9709 |
|
1.2195 |
-0.8320 |
-0.7028 |
| C4 |
0.0000 |
1.5817 |
-0.3155 |
|
-0.7035 |
1.4514 |
0.0000 |
| C5 |
0.0000 |
-1.5817 |
-0.3155 |
|
0.0928 |
-1.6102 |
0.0000 |
| C6 |
0.3032 |
0.7051 |
-1.5425 |
|
-1.6703 |
0.2942 |
0.3032 |
| C7 |
-0.3032 |
-0.7051 |
-1.5425 |
|
-1.3153 |
-1.0706 |
-0.3032 |
| H8 |
-0.7510 |
0.4566 |
2.4453 |
|
2.2516 |
1.0574 |
-0.7510 |
| H9 |
0.7510 |
-0.4566 |
2.4453 |
|
2.4815 |
0.1736 |
0.7510 |
| H10 |
1.7219 |
0.7827 |
0.6973 |
|
0.4779 |
0.9330 |
1.7219 |
| H11 |
-1.7219 |
-0.7827 |
0.6973 |
|
0.8719 |
-0.5820 |
-1.7219 |
| H12 |
0.8474 |
1.9741 |
1.6449 |
|
1.0951 |
2.3245 |
0.8474 |
| H13 |
-0.8474 |
-1.9741 |
1.6449 |
|
2.0888 |
-1.4965 |
-0.8474 |
| H14 |
0.3383 |
2.6075 |
-0.5432 |
|
-1.1820 |
2.3868 |
0.3383 |
| H15 |
-0.3383 |
-2.6075 |
-0.5432 |
|
0.1306 |
-2.6603 |
-0.3383 |
| H16 |
-1.0923 |
1.6548 |
-0.1554 |
|
-0.5669 |
1.5624 |
-1.0923 |
| H17 |
1.0923 |
-1.6548 |
-0.1554 |
|
0.2661 |
-1.6406 |
1.0923 |
| H18 |
1.4028 |
0.6256 |
-1.6419 |
|
-1.7465 |
0.1922 |
1.4028 |
| H19 |
-1.4028 |
-0.6256 |
-1.6419 |
|
-1.4316 |
-1.0187 |
-1.4028 |
| H20 |
-0.0431 |
1.2274 |
-2.4521 |
|
-2.6821 |
0.5707 |
-0.0431 |
| H21 |
0.0431 |
-1.2274 |
-2.4521 |
|
-2.0642 |
-1.8051 |
0.0431 |
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 |
|
1.5423 |
1.5423 |
2.6222 |
2.6222 |
3.4059 |
3.4059 |
1.1048 |
1.1048 |
2.1774 |
2.1774 |
2.1522 |
2.1522 |
3.5059 |
3.5059 |
2.7679 |
2.7679 |
3.7470 |
3.7470 |
4.4028 |
4.4028 |
| C2 |
1.5423 |
| 2.6312 |
1.5392 |
3.0669 |
2.5772 |
3.2605 |
2.1719 |
2.1534 |
1.1054 |
3.0894 |
1.1037 |
3.5188 |
2.1590 |
4.1487 |
2.1875 |
3.0126 |
2.7483 |
3.7789 |
3.5052 |
4.1983 |
| C3 |
1.5423 |
2.6312 |
| 3.0669 |
1.5392 |
3.2605 |
2.5772 |
2.1534 |
2.1719 |
3.0894 |
1.1054 |
3.5188 |
1.1037 |
4.1487 |
2.1590 |
3.0126 |
2.1875 |
3.7789 |
2.7483 |
4.1983 |
3.5052 |
| C4 |
2.6222 |
1.5392 |
3.0669 |
| 3.1634 |
1.5381 |
2.6128 |
3.0744 |
3.5130 |
2.1516 |
3.0954 |
2.1715 |
4.1479 |
1.1038 |
4.2090 |
1.1064 |
3.4196 |
2.1544 |
2.9325 |
2.1662 |
3.5296 |
| C5 |
2.6222 |
3.0669 |
1.5392 |
3.1634 |
| 2.6128 |
1.5381 |
3.5130 |
3.0744 |
3.0954 |
2.1516 |
4.1479 |
2.1715 |
4.2090 |
1.1038 |
3.4196 |
1.1064 |
2.9325 |
2.1544 |
3.5296 |
2.1662 |
| C6 |
3.4059 |
2.5772 |
3.2605 |
1.5381 |
2.6128 |
|
1.5350 |
4.1322 |
4.1776 |
2.6525 |
3.3662 |
3.4736 |
4.3198 |
2.1492 |
3.5190 |
2.1848 |
2.8488 |
1.1070 |
2.1659 |
1.1047 |
2.1517 |
| C7 |
3.4059 |
3.2605 |
2.5772 |
2.6128 |
1.5381 |
1.5350 |
| 4.1776 |
4.1322 |
3.3662 |
2.6525 |
4.3198 |
3.4736 |
3.5190 |
2.1492 |
2.8488 |
2.1848 |
2.1659 |
1.1070 |
2.1517 |
1.1047 |
| H8 |
1.1048 |
2.1719 |
2.1534 |
3.0744 |
3.5130 |
4.1322 |
4.1776 |
| 1.7578 |
3.0458 |
2.3525 |
2.3448 |
2.5609 |
3.8398 |
4.3000 |
2.8837 |
3.8235 |
4.6230 |
4.2780 |
5.0080 |
5.2394 |
| H9 |
1.1048 |
2.1534 |
2.1719 |
3.5130 |
3.0744 |
4.1776 |
4.1322 |
1.7578 |
| 2.3525 |
3.0458 |
2.5609 |
2.3448 |
4.3000 |
3.8398 |
3.8235 |
2.8837 |
4.2780 |
4.6230 |
5.2394 |
5.0080 |
| H10 |
2.1774 |
1.1054 |
3.0894 |
2.1516 |
3.0954 |
2.6525 |
3.3662 |
3.0458 |
2.3525 |
| 3.7829 |
1.7556 |
3.8857 |
2.6045 |
4.1566 |
3.0672 |
2.6580 |
2.3661 |
4.1496 |
3.6376 |
4.0962 |
| H11 |
2.1774 |
3.0894 |
1.1054 |
3.0954 |
2.1516 |
3.3662 |
2.6525 |
2.3525 |
3.0458 |
3.7829 |
| 3.8857 |
1.7556 |
4.1566 |
2.6045 |
2.6580 |
3.0672 |
4.1496 |
2.3661 |
4.0962 |
3.6376 |
| H12 |
2.1522 |
1.1037 |
3.5188 |
2.1715 |
4.1479 |
3.4736 |
4.3198 |
2.3448 |
2.5609 |
1.7556 |
3.8857 |
| 4.2965 |
2.3341 |
5.2139 |
2.6656 |
4.0583 |
3.5958 |
4.7565 |
4.2587 |
5.2614 |
| H13 |
2.1522 |
3.5188 |
1.1037 |
4.1479 |
2.1715 |
4.3198 |
3.4736 |
2.5609 |
2.3448 |
3.8857 |
1.7556 |
4.2965 |
| 5.2139 |
2.3341 |
4.0583 |
2.6656 |
4.7565 |
3.5958 |
5.2614 |
4.2587 |
| H14 |
3.5059 |
2.1590 |
4.1487 |
1.1038 |
4.2090 |
2.1492 |
3.5190 |
3.8398 |
4.3000 |
2.6045 |
4.1566 |
2.3341 |
5.2139 |
| 5.2587 |
1.7620 |
4.3458 |
2.5036 |
3.8329 |
2.3862 |
4.2939 |
| H15 |
3.5059 |
4.1487 |
2.1590 |
4.2090 |
1.1038 |
3.5190 |
2.1492 |
4.3000 |
3.8398 |
4.1566 |
2.6045 |
5.2139 |
2.3341 |
5.2587 |
| 4.3458 |
1.7620 |
3.8329 |
2.5036 |
4.2939 |
2.3862 |
| H16 |
2.7679 |
2.1875 |
3.0126 |
1.1064 |
3.4196 |
2.1848 |
2.8488 |
2.8837 |
3.8235 |
3.0672 |
2.6580 |
2.6656 |
4.0583 |
1.7620 |
4.3458 |
| 3.9655 |
3.0813 |
2.7397 |
2.5610 |
3.8563 |
| H17 |
2.7679 |
3.0126 |
2.1875 |
3.4196 |
1.1064 |
2.8488 |
2.1848 |
3.8235 |
2.8837 |
2.6580 |
3.0672 |
4.0583 |
2.6656 |
4.3458 |
1.7620 |
3.9655 |
| 2.7397 |
3.0813 |
3.8563 |
2.5610 |
| H18 |
3.7470 |
2.7483 |
3.7789 |
2.1544 |
2.9325 |
1.1070 |
2.1659 |
4.6230 |
4.2780 |
2.3661 |
4.1496 |
3.5958 |
4.7565 |
2.5036 |
3.8329 |
3.0813 |
2.7397 |
| 3.0720 |
1.7633 |
2.4370 |
| H19 |
3.7470 |
3.7789 |
2.7483 |
2.9325 |
2.1544 |
2.1659 |
1.1070 |
4.2780 |
4.6230 |
4.1496 |
2.3661 |
4.7565 |
3.5958 |
3.8329 |
2.5036 |
2.7397 |
3.0813 |
3.0720 |
| 2.4370 |
1.7633 |
| H20 |
4.4028 |
3.5052 |
4.1983 |
2.1662 |
3.5296 |
1.1047 |
2.1517 |
5.0080 |
5.2394 |
3.6376 |
4.0962 |
4.2587 |
5.2614 |
2.3862 |
4.2939 |
2.5610 |
3.8563 |
1.7633 |
2.4370 |
| 2.4564 |
| H21 |
4.4028 |
4.1983 |
3.5052 |
3.5296 |
2.1662 |
2.1517 |
1.1047 |
5.2394 |
5.0080 |
4.0962 |
3.6376 |
5.2614 |
4.2587 |
4.2939 |
2.3862 |
3.8563 |
2.5610 |
2.4370 |
1.7633 |
2.4564 |
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Maximum atom distance is 5.2614Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.624 |
|
C1 |
C3 |
C5 |
116.624 |
|
C2 |
C1 |
C3 |
117.076 |
|
C2 |
C4 |
C6 |
113.752 |
|
C3 |
C5 |
C7 |
113.752 |
|
C4 |
C6 |
C7 |
116.470 |
|
C5 |
C7 |
C6 |
116.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.533 |
|
C1 |
C2 |
H12 |
107.702 |
|
C1 |
C3 |
H11 |
109.533 |
|
C1 |
C3 |
H13 |
107.702 |
|
C2 |
C1 |
H8 |
109.145 |
|
C2 |
C1 |
H9 |
107.731 |
|
C2 |
C4 |
H14 |
108.417 |
|
C2 |
C4 |
H16 |
110.484 |
|
C3 |
C1 |
H8 |
107.731 |
|
C3 |
C1 |
H9 |
109.145 |
|
C3 |
C5 |
H15 |
108.417 |
|
C3 |
C5 |
H17 |
110.484 |
|
C4 |
C2 |
H10 |
107.762 |
|
C4 |
C2 |
H12 |
109.387 |
|
C4 |
C6 |
H18 |
107.962 |
|
C4 |
C6 |
H20 |
109.003 |
|
C5 |
C3 |
H11 |
107.762 |
|
C5 |
C3 |
H13 |
109.387 |
|
C5 |
C7 |
H19 |
107.962 |
|
C5 |
C7 |
H21 |
109.003 |
|
C6 |
C4 |
H14 |
107.739 |
|
C6 |
C4 |
H16 |
110.347 |
|
C6 |
C7 |
H19 |
109.051 |
|
C6 |
C7 |
H21 |
108.094 |
|
C7 |
C5 |
H15 |
107.739 |
|
C7 |
C5 |
H17 |
110.347 |
|
C7 |
C6 |
H18 |
109.051 |
|
C7 |
C6 |
H20 |
108.094 |
|
H8 |
C1 |
H9 |
105.408 |
|
H10 |
C2 |
H12 |
105.253 |
|
H11 |
C3 |
H13 |
105.253 |
|
H14 |
C4 |
H16 |
105.729 |
|
H15 |
C5 |
H17 |
105.729 |
|
H18 |
C6 |
H20 |
105.746 |
|
H19 |
C7 |
H21 |
105.746 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.