|
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
MP2/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9112 |
-0.8464 |
0.2697 |
|
-0.9897 |
0.7535 |
-0.2686 |
| C2 |
-0.2011 |
1.2651 |
0.1323 |
|
0.3241 |
-1.2391 |
-0.1343 |
| C3 |
-1.2863 |
0.1683 |
0.0150 |
|
1.2966 |
-0.0415 |
-0.0149 |
| C4 |
-0.5221 |
-1.1623 |
-0.1618 |
|
0.4057 |
1.2076 |
0.1638 |
| C5 |
1.1092 |
0.5723 |
-0.2554 |
|
-1.0478 |
-0.6787 |
0.2542 |
| H6 |
-0.1344 |
1.6164 |
1.1620 |
|
0.2923 |
-1.5936 |
-1.1646 |
| H7 |
-0.4157 |
2.1305 |
-0.4919 |
|
0.6223 |
-2.0804 |
0.4885 |
| H8 |
-1.9488 |
0.3518 |
-0.8287 |
|
1.9738 |
-0.1605 |
0.8287 |
| H9 |
-1.9075 |
0.1463 |
0.9086 |
|
1.9128 |
0.0428 |
-0.9083 |
| H10 |
-0.5244 |
-1.4588 |
-1.2111 |
|
0.3788 |
1.5012 |
1.2136 |
| H11 |
-0.9655 |
-1.9767 |
0.4083 |
|
0.7672 |
2.0624 |
-0.4048 |
| H12 |
1.6377 |
-1.5570 |
-0.1216 |
|
-1.7823 |
1.3889 |
0.1236 |
| H13 |
0.9888 |
-0.8504 |
1.3589 |
|
-1.0671 |
0.7517 |
-1.3578 |
| H14 |
1.2184 |
0.5475 |
-1.3415 |
|
-1.1590 |
-0.6664 |
1.3402 |
| H15 |
1.9863 |
1.0680 |
0.1578 |
|
-1.8721 |
-1.2571 |
-0.1601 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.3905 |
2.4338 |
1.5298 |
1.5257 |
2.8205 |
3.3470 |
3.2896 |
3.0559 |
2.1514 |
2.1951 |
1.0889 |
1.0920 |
2.1525 |
2.1985 |
| C2 |
2.3905 |
|
1.5473 |
2.4661 |
1.5321 |
1.0900 |
1.0884 |
2.1937 |
2.1831 |
3.0543 |
3.3421 |
3.3779 |
2.7196 |
2.1684 |
2.1965 |
| C3 |
2.4338 |
1.5473 |
|
1.5446 |
2.4443 |
2.1770 |
2.2057 |
1.0884 |
1.0886 |
2.1752 |
2.2042 |
3.3978 |
2.8319 |
2.8735 |
3.3970 |
| C4 |
1.5298 |
2.4661 |
1.5446 |
| 2.3830 |
3.1022 |
3.3110 |
2.1847 |
2.1857 |
1.0904 |
1.0885 |
2.1959 |
2.1662 |
2.7100 |
3.3716 |
| C5 |
1.5257 |
1.5321 |
2.4443 |
2.3830 |
| 2.1554 |
2.1930 |
3.1191 |
3.2614 |
2.7762 |
3.3529 |
2.1980 |
2.1552 |
1.0918 |
1.0889 |
| H6 |
2.8205 |
1.0900 |
2.1770 |
3.1022 |
2.1554 |
| 1.7546 |
2.9756 |
2.3171 |
3.9039 |
3.7642 |
3.8547 |
2.7177 |
3.0397 |
2.4097 |
| H7 |
3.3470 |
1.0884 |
2.2057 |
3.3110 |
2.1930 |
1.7546 |
| 2.3723 |
2.8503 |
3.6623 |
4.2405 |
4.2369 |
3.7794 |
2.4285 |
2.7056 |
| H8 |
3.2896 |
2.1937 |
1.0884 |
2.1847 |
3.1191 |
2.9756 |
2.3723 |
| 1.7499 |
2.3353 |
2.8140 |
4.1239 |
3.8549 |
3.2144 |
4.1196 |
| H9 |
3.0559 |
2.1831 |
1.0886 |
2.1857 |
3.2614 |
2.3171 |
2.8503 |
1.7499 |
| 2.9971 |
2.3759 |
4.0658 |
3.0959 |
3.8723 |
4.0712 |
| H10 |
2.1514 |
3.0543 |
2.1752 |
1.0904 |
2.7762 |
3.9039 |
3.6623 |
2.3353 |
2.9971 |
| 1.7565 |
2.4230 |
3.0438 |
2.6607 |
3.8160 |
| H11 |
2.1951 |
3.3421 |
2.2042 |
1.0885 |
3.3529 |
3.7642 |
4.2405 |
2.8140 |
2.3759 |
1.7565 |
| 2.6894 |
2.4477 |
3.7686 |
4.2480 |
| H12 |
1.0889 |
3.3779 |
3.3978 |
2.1959 |
2.1980 |
3.8547 |
4.2369 |
4.1239 |
4.0658 |
2.4230 |
2.6894 |
| 1.7641 |
2.4684 |
2.6627 |
| H13 |
1.0920 |
2.7196 |
2.8319 |
2.1662 |
2.1552 |
2.7177 |
3.7794 |
3.8549 |
3.0959 |
3.0438 |
2.4477 |
1.7641 |
| 3.0494 |
2.4735 |
| H14 |
2.1525 |
2.1684 |
2.8735 |
2.7100 |
1.0918 |
3.0397 |
2.4285 |
3.2144 |
3.8723 |
2.6607 |
3.7686 |
2.4684 |
3.0494 |
| 1.7631 |
| H15 |
2.1985 |
2.1965 |
3.3970 |
3.3716 |
1.0889 |
2.4097 |
2.7056 |
4.1196 |
4.0712 |
3.8160 |
4.2480 |
2.6627 |
2.4735 |
1.7631 |
|
Maximum atom distance is 4.2480Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
104.679 |
|
C1 |
C5 |
C2 |
102.850 |
|
C2 |
C3 |
C4 |
105.804 |
|
C3 |
C2 |
C5 |
105.074 |
|
C4 |
C1 |
C5 |
102.506 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.237 |
|
C1 |
C4 |
H11 |
112.857 |
|
C1 |
C5 |
H14 |
109.522 |
|
C1 |
C5 |
H15 |
113.404 |
|
C2 |
C3 |
H8 |
111.481 |
|
C2 |
C3 |
H9 |
110.630 |
|
C2 |
C5 |
H14 |
110.337 |
|
C2 |
C5 |
H15 |
112.772 |
|
C3 |
C2 |
H6 |
110.058 |
|
C3 |
C2 |
H7 |
112.453 |
|
C3 |
C4 |
H10 |
110.084 |
|
C3 |
C4 |
H11 |
112.526 |
|
C4 |
C1 |
H12 |
112.893 |
|
C4 |
C1 |
H13 |
110.311 |
|
C4 |
C3 |
H8 |
110.958 |
|
C4 |
C3 |
H9 |
111.032 |
|
C5 |
C1 |
H12 |
113.365 |
|
C5 |
C1 |
H13 |
109.723 |
|
C5 |
C2 |
H6 |
109.419 |
|
C5 |
C2 |
H7 |
112.519 |
|
H6 |
C2 |
H7 |
107.311 |
|
H8 |
C3 |
H9 |
107.000 |
|
H10 |
C4 |
H11 |
107.435 |
|
H12 |
C1 |
H13 |
107.972 |
|
H14 |
C5 |
H15 |
107.895 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.