|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H10 (Cyclopentane)
1A C1
1910171554
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0407 |
-0.7439 |
0.2482 |
|
-1.0181 |
-0.7749 |
0.2473 |
| C2 |
-0.3759 |
1.2553 |
0.1263 |
|
0.3384 |
1.2657 |
0.1280 |
| C3 |
-1.3251 |
0.0013 |
0.0124 |
|
1.3245 |
0.0407 |
0.0123 |
| C4 |
-0.3810 |
-1.2483 |
-0.1499 |
|
0.4179 |
-1.2362 |
-0.1516 |
| C5 |
1.0512 |
0.7344 |
-0.2371 |
|
-1.0726 |
0.7031 |
-0.2360 |
| H6 |
-0.3793 |
1.6395 |
1.1626 |
|
0.3305 |
1.6485 |
1.1647 |
| H7 |
-0.6972 |
2.0851 |
-0.5257 |
|
0.6348 |
2.1056 |
-0.5230 |
| H8 |
-2.0108 |
0.0909 |
-0.8475 |
|
2.0071 |
0.1518 |
-0.8476 |
| H9 |
-1.9555 |
-0.0916 |
0.9136 |
|
1.9575 |
-0.0346 |
0.9133 |
| H10 |
-0.3726 |
-1.5814 |
-1.2041 |
|
0.4193 |
-1.5680 |
-1.2063 |
| H11 |
-0.7113 |
-2.1075 |
0.4582 |
|
0.7737 |
-2.0860 |
0.4553 |
| H12 |
1.8494 |
-1.3513 |
-0.1935 |
|
-1.8084 |
-1.4054 |
-0.1951 |
| H13 |
1.1630 |
-0.7778 |
1.3477 |
|
-1.1391 |
-0.8138 |
1.3468 |
| H14 |
1.2008 |
0.7652 |
-1.3332 |
|
-1.2232 |
0.7309 |
-1.3321 |
| H15 |
1.8542 |
1.3360 |
0.2223 |
|
-1.8931 |
1.2799 |
0.2242 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4533 |
2.4916 |
1.5602 |
1.5560 |
2.9212 |
3.4092 |
3.3480 |
3.1378 |
2.1928 |
2.2300 |
1.1036 |
1.1068 |
2.1918 |
2.2335 |
| C2 |
2.4533 |
|
1.5768 |
2.5187 |
1.5620 |
1.1052 |
1.1032 |
2.2309 |
2.2202 |
3.1332 |
3.3957 |
3.4422 |
2.8272 |
2.2037 |
2.2337 |
| C3 |
2.4916 |
1.5768 |
|
1.5745 |
2.4992 |
2.2138 |
2.2419 |
1.1035 |
1.1038 |
2.2118 |
2.2411 |
3.4567 |
2.9292 |
2.9621 |
3.4545 |
| C4 |
1.5602 |
2.5187 |
1.5745 |
| 2.4474 |
3.1721 |
3.3694 |
2.2218 |
2.2244 |
1.1056 |
1.1032 |
2.2332 |
2.2018 |
2.8207 |
3.4370 |
| C5 |
1.5560 |
1.5620 |
2.4992 |
2.4474 |
| 2.1965 |
2.2281 |
3.1878 |
3.3237 |
2.8854 |
3.4156 |
2.2337 |
2.1934 |
1.1067 |
1.1035 |
| H6 |
2.9212 |
1.1052 |
2.2138 |
3.1721 |
2.1965 |
| 1.7748 |
3.0167 |
2.3544 |
3.9969 |
3.8270 |
3.9687 |
2.8734 |
3.0806 |
2.4423 |
| H7 |
3.4092 |
1.1032 |
2.2419 |
3.3694 |
2.2281 |
1.7748 |
| 2.4096 |
2.8971 |
3.7429 |
4.3065 |
4.2900 |
3.8944 |
2.4487 |
2.7623 |
| H8 |
3.3480 |
2.2309 |
1.1035 |
2.2218 |
3.1878 |
3.0167 |
2.4096 |
| 1.7715 |
2.3680 |
2.8682 |
4.1724 |
3.9556 |
3.3173 |
4.1992 |
| H9 |
3.1378 |
2.2202 |
1.1038 |
2.2244 |
3.3237 |
2.3544 |
2.8971 |
1.7715 |
| 3.0348 |
2.4123 |
4.1581 |
3.2224 |
3.9680 |
4.1267 |
| H10 |
2.1928 |
3.1332 |
2.2118 |
1.1056 |
2.8854 |
3.9969 |
3.7429 |
2.3680 |
3.0348 |
| 1.7762 |
2.4519 |
3.0847 |
2.8282 |
3.9376 |
| H11 |
2.2300 |
3.3957 |
2.2411 |
1.1032 |
3.4156 |
3.8270 |
4.3065 |
2.8682 |
2.4123 |
1.7762 |
| 2.7484 |
2.4641 |
3.8881 |
4.3005 |
| H12 |
1.1036 |
3.4422 |
3.4567 |
2.2332 |
2.2337 |
3.9687 |
4.2900 |
4.1724 |
4.1581 |
2.4519 |
2.7484 |
| 1.7820 |
2.4898 |
2.7192 |
| H13 |
1.1068 |
2.8272 |
2.9292 |
2.2018 |
2.1934 |
2.8734 |
3.8944 |
3.9556 |
3.2224 |
3.0847 |
2.4641 |
1.7820 |
| 3.0935 |
2.4925 |
| H14 |
2.1918 |
2.2037 |
2.9621 |
2.8207 |
1.1067 |
3.0806 |
2.4487 |
3.3173 |
3.9680 |
2.8282 |
3.8881 |
2.4898 |
3.0935 |
| 1.7811 |
| H15 |
2.2335 |
2.2337 |
3.4545 |
3.4370 |
1.1035 |
2.4423 |
2.7623 |
4.1992 |
4.1267 |
3.9376 |
4.3005 |
2.7192 |
2.4925 |
1.7811 |
|
Maximum atom distance is 4.3065Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.279 |
|
C1 |
C5 |
C2 |
103.775 |
|
C2 |
C3 |
C4 |
106.121 |
|
C3 |
C2 |
C5 |
105.543 |
|
C4 |
C1 |
C5 |
103.512 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.500 |
|
C1 |
C4 |
H11 |
112.575 |
|
C1 |
C5 |
H14 |
109.649 |
|
C1 |
C5 |
H15 |
113.139 |
|
C2 |
C3 |
H8 |
111.452 |
|
C2 |
C3 |
H9 |
110.597 |
|
C2 |
C5 |
H14 |
110.161 |
|
C2 |
C5 |
H15 |
112.719 |
|
C3 |
C2 |
H6 |
110.021 |
|
C3 |
C2 |
H7 |
112.351 |
|
C3 |
C4 |
H10 |
109.999 |
|
C3 |
C4 |
H11 |
112.441 |
|
C4 |
C1 |
H12 |
112.809 |
|
C4 |
C1 |
H13 |
110.135 |
|
C4 |
C3 |
H8 |
110.897 |
|
C4 |
C3 |
H9 |
111.092 |
|
C5 |
C1 |
H12 |
113.151 |
|
C5 |
C1 |
H13 |
109.766 |
|
C5 |
C2 |
H6 |
109.686 |
|
C5 |
C2 |
H7 |
112.294 |
|
H6 |
C2 |
H7 |
106.962 |
|
H8 |
C3 |
H9 |
106.749 |
|
H10 |
C4 |
H11 |
107.050 |
|
H12 |
C1 |
H13 |
107.448 |
|
H14 |
C5 |
H15 |
107.383 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.