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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
MP2/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.8140 |
|
1.7498 |
0.4781 |
0.0000 |
| C2 |
0.7599 |
1.0860 |
0.9730 |
|
0.6524 |
1.3041 |
0.7599 |
| C3 |
-0.7599 |
-1.0860 |
0.9730 |
|
1.2249 |
-0.7912 |
-0.7599 |
| C4 |
0.0000 |
1.5870 |
-0.3044 |
|
-0.7119 |
1.4507 |
0.0000 |
| C5 |
0.0000 |
-1.5870 |
-0.3044 |
|
0.1246 |
-1.6111 |
0.0000 |
| C6 |
0.3079 |
0.7194 |
-1.5740 |
|
-1.7079 |
0.2791 |
0.3079 |
| C7 |
-0.3079 |
-0.7194 |
-1.5740 |
|
-1.3287 |
-1.1087 |
-0.3079 |
| H8 |
-0.7343 |
0.5050 |
2.4747 |
|
2.2541 |
1.1393 |
-0.7343 |
| H9 |
0.7343 |
-0.5050 |
2.4747 |
|
2.5203 |
0.1651 |
0.7343 |
| H10 |
1.7449 |
0.6872 |
0.6555 |
|
0.4512 |
0.8357 |
1.7449 |
| H11 |
-1.7449 |
-0.6872 |
0.6555 |
|
0.8135 |
-0.4902 |
-1.7449 |
| H12 |
0.9653 |
1.9450 |
1.6430 |
|
1.0723 |
2.3092 |
0.9653 |
| H13 |
-0.9653 |
-1.9450 |
1.6430 |
|
2.0975 |
-1.4432 |
-0.9653 |
| H14 |
0.3193 |
2.6258 |
-0.5217 |
|
-1.1953 |
2.3955 |
0.3193 |
| H15 |
-0.3193 |
-2.6258 |
-0.5217 |
|
0.1888 |
-2.6705 |
-0.3193 |
| H16 |
-1.0933 |
1.6139 |
-0.1153 |
|
-0.5366 |
1.5264 |
-1.0933 |
| H17 |
1.0933 |
-1.6139 |
-0.1153 |
|
0.3141 |
-1.5872 |
1.0933 |
| H18 |
1.4109 |
0.6412 |
-1.6741 |
|
-1.7839 |
0.1773 |
1.4109 |
| H19 |
-1.4109 |
-0.6412 |
-1.6741 |
|
-1.4459 |
-1.0597 |
-1.4109 |
| H20 |
-0.0659 |
1.2528 |
-2.4720 |
|
-2.7148 |
0.5571 |
-0.0659 |
| H21 |
0.0659 |
-1.2528 |
-2.4720 |
|
-2.0545 |
-1.8600 |
0.0659 |
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 |
|
1.5698 |
1.5698 |
2.6469 |
2.6469 |
3.4771 |
3.4771 |
1.1094 |
1.1094 |
2.2043 |
2.2043 |
2.1781 |
2.1781 |
3.5288 |
3.5288 |
2.7427 |
2.7427 |
3.8169 |
3.8169 |
4.4658 |
4.4658 |
| C2 |
1.5698 |
| 2.6510 |
1.5686 |
3.0585 |
2.6127 |
3.2995 |
2.1967 |
2.1879 |
1.1091 |
3.0853 |
1.1085 |
3.5514 |
2.1907 |
4.1445 |
2.2131 |
2.9301 |
2.7621 |
3.8345 |
3.5466 |
4.2214 |
| C3 |
1.5698 |
2.6510 |
| 3.0585 |
1.5686 |
3.2995 |
2.6127 |
2.1879 |
2.1967 |
3.0853 |
1.1091 |
3.5514 |
1.1085 |
4.1445 |
2.1907 |
2.9301 |
2.2131 |
3.8345 |
2.7621 |
4.2214 |
3.5466 |
| C4 |
2.6469 |
1.5686 |
3.0585 |
| 3.1740 |
1.5682 |
2.6506 |
3.0714 |
3.5552 |
2.1854 |
3.0230 |
2.2028 |
4.1472 |
1.1083 |
4.2305 |
1.1099 |
3.3878 |
2.1821 |
2.9718 |
2.1942 |
3.5732 |
| C5 |
2.6469 |
3.0585 |
1.5686 |
3.1740 |
| 2.6506 |
1.5682 |
3.5552 |
3.0714 |
3.0230 |
2.1854 |
4.1472 |
2.2028 |
4.2305 |
1.1083 |
3.3878 |
1.1099 |
2.9718 |
2.1821 |
3.5732 |
2.1942 |
| C6 |
3.4771 |
2.6127 |
3.2995 |
1.5682 |
2.6506 |
|
1.5650 |
4.1862 |
4.2512 |
2.6527 |
3.3411 |
3.5047 |
4.3668 |
2.1776 |
3.5624 |
2.2116 |
2.8616 |
1.1104 |
2.1944 |
1.1094 |
2.1805 |
| C7 |
3.4771 |
3.2995 |
2.6127 |
2.6506 |
1.5682 |
1.5650 |
| 4.2512 |
4.1862 |
3.3411 |
2.6527 |
4.3668 |
3.5047 |
3.5624 |
2.1776 |
2.8616 |
2.2116 |
2.1944 |
1.1104 |
2.1805 |
1.1094 |
| H8 |
1.1094 |
2.1967 |
2.1879 |
3.0714 |
3.5552 |
4.1862 |
4.2512 |
| 1.7824 |
3.0804 |
2.3983 |
2.3778 |
2.5976 |
3.8192 |
4.3534 |
2.8402 |
3.8129 |
4.6726 |
4.3571 |
5.0474 |
5.3104 |
| H9 |
1.1094 |
2.1879 |
2.1967 |
3.5552 |
3.0714 |
4.2512 |
4.1862 |
1.7824 |
| 2.3983 |
3.0804 |
2.5976 |
2.3778 |
4.3534 |
3.8192 |
3.8129 |
2.8402 |
4.3571 |
4.6726 |
5.3104 |
5.0474 |
| H10 |
2.2043 |
1.1091 |
3.0853 |
2.1854 |
3.0230 |
2.6527 |
3.3411 |
3.0804 |
2.3983 |
| 3.7507 |
1.7790 |
3.9050 |
2.6789 |
4.0771 |
3.0836 |
2.5127 |
2.3539 |
4.1414 |
3.6580 |
4.0453 |
| H11 |
2.2043 |
3.0853 |
1.1091 |
3.0230 |
2.1854 |
3.3411 |
2.6527 |
2.3983 |
3.0804 |
3.7507 |
| 3.9050 |
1.7790 |
4.0771 |
2.6789 |
2.5127 |
3.0836 |
4.1414 |
2.3539 |
4.0453 |
3.6580 |
| H12 |
2.1781 |
1.1085 |
3.5514 |
2.2028 |
4.1472 |
3.5047 |
4.3668 |
2.3778 |
2.5976 |
1.7790 |
3.9050 |
| 4.3427 |
2.3594 |
5.2181 |
2.7276 |
3.9716 |
3.5919 |
4.8310 |
4.2984 |
5.2885 |
| H13 |
2.1781 |
3.5514 |
1.1085 |
4.1472 |
2.2028 |
4.3668 |
3.5047 |
2.5976 |
2.3778 |
3.9050 |
1.7790 |
4.3427 |
| 5.2181 |
2.3594 |
3.9716 |
2.7276 |
4.8310 |
3.5919 |
5.2885 |
4.2984 |
| H14 |
3.5288 |
2.1907 |
4.1445 |
1.1083 |
4.2305 |
2.1776 |
3.5624 |
3.8192 |
4.3534 |
2.6789 |
4.0771 |
2.3594 |
5.2181 |
| 5.2903 |
1.7846 |
4.3289 |
2.5413 |
3.8724 |
2.4160 |
4.3488 |
| H15 |
3.5288 |
4.1445 |
2.1907 |
4.2305 |
1.1083 |
3.5624 |
2.1776 |
4.3534 |
3.8192 |
4.0771 |
2.6789 |
5.2181 |
2.3594 |
5.2903 |
| 4.3289 |
1.7846 |
3.8724 |
2.5413 |
4.3488 |
2.4160 |
| H16 |
2.7427 |
2.2131 |
2.9301 |
1.1099 |
3.3878 |
2.2116 |
2.8616 |
2.8402 |
3.8129 |
3.0836 |
2.5127 |
2.7276 |
3.9716 |
1.7846 |
4.3289 |
| 3.8987 |
3.1060 |
2.7597 |
2.5961 |
3.8879 |
| H17 |
2.7427 |
2.9301 |
2.2131 |
3.3878 |
1.1099 |
2.8616 |
2.2116 |
3.8129 |
2.8402 |
2.5127 |
3.0836 |
3.9716 |
2.7276 |
4.3289 |
1.7846 |
3.8987 |
| 2.7597 |
3.1060 |
3.8879 |
2.5961 |
| H18 |
3.8169 |
2.7621 |
3.8345 |
2.1821 |
2.9718 |
1.1104 |
2.1944 |
4.6726 |
4.3571 |
2.3539 |
4.1414 |
3.5919 |
4.8310 |
2.5413 |
3.8724 |
3.1060 |
2.7597 |
| 3.0996 |
1.7866 |
2.4562 |
| H19 |
3.8169 |
3.8345 |
2.7621 |
2.9718 |
2.1821 |
2.1944 |
1.1104 |
4.3571 |
4.6726 |
4.1414 |
2.3539 |
4.8310 |
3.5919 |
3.8724 |
2.5413 |
2.7597 |
3.1060 |
3.0996 |
| 2.4562 |
1.7866 |
| H20 |
4.4658 |
3.5466 |
4.2214 |
2.1942 |
3.5732 |
1.1094 |
2.1805 |
5.0474 |
5.3104 |
3.6580 |
4.0453 |
4.2984 |
5.2885 |
2.4160 |
4.3488 |
2.5961 |
3.8879 |
1.7866 |
2.4562 |
| 2.5092 |
| H21 |
4.4658 |
4.2214 |
3.5466 |
3.5732 |
2.1942 |
2.1805 |
1.1094 |
5.3104 |
5.0474 |
4.0453 |
3.6580 |
5.2885 |
4.2984 |
4.3488 |
2.4160 |
3.8879 |
2.5961 |
2.4562 |
1.7866 |
2.5092 |
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Maximum atom distance is 5.3104Å
between atoms H8 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.006 |
|
C1 |
C3 |
C5 |
115.006 |
|
C2 |
C1 |
C3 |
115.217 |
|
C2 |
C4 |
C6 |
112.798 |
|
C3 |
C5 |
C7 |
112.798 |
|
C4 |
C6 |
C7 |
115.557 |
|
C5 |
C7 |
C6 |
115.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.543 |
|
C1 |
C2 |
H12 |
107.579 |
|
C1 |
C3 |
H11 |
109.543 |
|
C1 |
C3 |
H13 |
107.579 |
|
C2 |
C1 |
H8 |
108.940 |
|
C2 |
C1 |
H9 |
108.272 |
|
C2 |
C4 |
H14 |
108.628 |
|
C2 |
C4 |
H16 |
110.257 |
|
C3 |
C1 |
H8 |
108.272 |
|
C3 |
C1 |
H9 |
108.940 |
|
C3 |
C5 |
H15 |
108.628 |
|
C3 |
C5 |
H17 |
110.257 |
|
C4 |
C2 |
H10 |
108.177 |
|
C4 |
C2 |
H12 |
109.543 |
|
C4 |
C6 |
H18 |
107.879 |
|
C4 |
C6 |
H20 |
108.852 |
|
C5 |
C3 |
H11 |
108.177 |
|
C5 |
C3 |
H13 |
109.543 |
|
C5 |
C7 |
H19 |
107.879 |
|
C5 |
C7 |
H21 |
108.852 |
|
C6 |
C4 |
H14 |
107.657 |
|
C6 |
C4 |
H16 |
110.164 |
|
C6 |
C7 |
H19 |
109.035 |
|
C6 |
C7 |
H21 |
108.029 |
|
C7 |
C5 |
H15 |
107.657 |
|
C7 |
C5 |
H17 |
110.164 |
|
C7 |
C6 |
H18 |
109.035 |
|
C7 |
C6 |
H20 |
108.029 |
|
H8 |
C1 |
H9 |
106.892 |
|
H10 |
C2 |
H12 |
106.685 |
|
H11 |
C3 |
H13 |
106.685 |
|
H14 |
C4 |
H16 |
107.129 |
|
H15 |
C5 |
H17 |
107.129 |
|
H18 |
C6 |
H20 |
107.192 |
|
H19 |
C7 |
H21 |
107.192 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.