|
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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9131 |
-0.8574 |
0.2541 |
|
-0.8646 |
-0.9066 |
0.2529 |
| C2 |
-0.2014 |
1.2702 |
0.1233 |
|
0.1314 |
1.2791 |
0.1252 |
| C3 |
-1.2885 |
0.1726 |
0.0168 |
|
1.2771 |
0.2431 |
0.0171 |
| C4 |
-0.5309 |
-1.1636 |
-0.1554 |
|
0.5940 |
-1.1325 |
-0.1572 |
| C5 |
1.1178 |
0.5752 |
-0.2388 |
|
-1.1477 |
0.5133 |
-0.2379 |
| H6 |
-0.1460 |
1.6474 |
1.1534 |
|
0.0555 |
1.6513 |
1.1558 |
| H7 |
-0.4110 |
2.1332 |
-0.5201 |
|
0.2933 |
2.1533 |
-0.5169 |
| H8 |
-1.9625 |
0.3549 |
-0.8291 |
|
1.9400 |
0.4633 |
-0.8286 |
| H9 |
-1.9144 |
0.1579 |
0.9177 |
|
1.9029 |
0.2614 |
0.9179 |
| H10 |
-0.5512 |
-1.4750 |
-1.2089 |
|
0.6313 |
-1.4408 |
-1.2111 |
| H11 |
-0.9749 |
-1.9792 |
0.4282 |
|
1.0821 |
-1.9233 |
0.4252 |
| H12 |
1.6372 |
-1.5685 |
-0.1630 |
|
-1.5486 |
-1.6558 |
-0.1653 |
| H13 |
1.0114 |
-0.8896 |
1.3495 |
|
-0.9609 |
-0.9457 |
1.3482 |
| H14 |
1.2572 |
0.5706 |
-1.3300 |
|
-1.2867 |
0.5027 |
-1.3291 |
| H15 |
1.9941 |
1.0662 |
0.2020 |
|
-2.0496 |
0.9549 |
0.2036 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4054 |
2.4421 |
1.5318 |
1.5288 |
2.8644 |
3.3610 |
3.3033 |
3.0766 |
2.1601 |
2.2030 |
1.0973 |
1.1003 |
2.1603 |
2.2072 |
| C2 |
2.4054 |
|
1.5484 |
2.4718 |
1.5345 |
1.0983 |
1.0967 |
2.2014 |
2.1914 |
3.0714 |
3.3540 |
3.3942 |
2.7639 |
2.1746 |
2.2064 |
| C3 |
2.4421 |
1.5484 |
|
1.5457 |
2.4531 |
2.1845 |
2.2140 |
1.0969 |
1.0970 |
2.1819 |
2.2131 |
3.4093 |
2.8625 |
2.9073 |
3.4070 |
| C4 |
1.5318 |
2.4718 |
1.5457 |
| 2.3977 |
3.1246 |
3.3191 |
2.1930 |
2.1936 |
1.0987 |
1.0968 |
2.2056 |
2.1723 |
2.7540 |
3.3876 |
| C5 |
1.5288 |
1.5345 |
2.4531 |
2.3977 |
| 2.1645 |
2.2009 |
3.1441 |
3.2720 |
2.8161 |
3.3689 |
2.2071 |
2.1632 |
1.1001 |
1.0969 |
| H6 |
2.8644 |
1.0983 |
2.1845 |
3.1246 |
2.1645 |
| 1.7626 |
2.9833 |
2.3241 |
3.9363 |
3.7902 |
3.9058 |
2.7954 |
3.0489 |
2.4131 |
| H7 |
3.3610 |
1.0967 |
2.2140 |
3.3191 |
2.2009 |
1.7626 |
| 2.3801 |
2.8686 |
3.6761 |
4.2578 |
4.2456 |
3.8283 |
2.4250 |
2.7284 |
| H8 |
3.3033 |
2.2014 |
1.0969 |
2.1930 |
3.1441 |
2.9833 |
2.3801 |
| 1.7585 |
2.3419 |
2.8291 |
4.1353 |
3.8909 |
3.2656 |
4.1501 |
| H9 |
3.0766 |
2.1914 |
1.0970 |
2.1936 |
3.2720 |
2.3241 |
2.8686 |
1.7585 |
| 3.0078 |
2.3852 |
4.0941 |
3.1375 |
3.9091 |
4.0759 |
| H10 |
2.1601 |
3.0714 |
2.1819 |
1.0987 |
2.8161 |
3.9363 |
3.6761 |
2.3419 |
3.0078 |
| 1.7646 |
2.4273 |
3.0546 |
2.7331 |
3.8636 |
| H11 |
2.2030 |
3.3540 |
2.2131 |
1.0968 |
3.3689 |
3.7902 |
4.2578 |
2.8291 |
2.3852 |
1.7646 |
| 2.7095 |
2.4457 |
3.8177 |
4.2592 |
| H12 |
1.0973 |
3.3942 |
3.4093 |
2.2056 |
2.2071 |
3.9058 |
4.2456 |
4.1353 |
4.0941 |
2.4273 |
2.7095 |
| 1.7721 |
2.4662 |
2.6838 |
| H13 |
1.1003 |
2.7639 |
2.8625 |
2.1723 |
2.1632 |
2.7954 |
3.8283 |
3.8909 |
3.1375 |
3.0546 |
2.4457 |
1.7721 |
| 3.0615 |
2.4714 |
| H14 |
2.1603 |
2.1746 |
2.9073 |
2.7540 |
1.1001 |
3.0489 |
2.4250 |
3.2656 |
3.9091 |
2.7331 |
3.8177 |
2.4662 |
3.0615 |
| 1.7708 |
| H15 |
2.2072 |
2.2064 |
3.4070 |
3.3876 |
1.0969 |
2.4131 |
2.7284 |
4.1501 |
4.0759 |
3.8636 |
4.2592 |
2.6838 |
2.4714 |
1.7708 |
|
Maximum atom distance is 4.2592Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.034 |
|
C1 |
C5 |
C2 |
103.484 |
|
C2 |
C3 |
C4 |
106.043 |
|
C3 |
C2 |
C5 |
105.446 |
|
C4 |
C1 |
C5 |
103.142 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.295 |
|
C1 |
C4 |
H11 |
112.828 |
|
C1 |
C5 |
H14 |
109.441 |
|
C1 |
C5 |
H15 |
113.387 |
|
C2 |
C3 |
H8 |
111.511 |
|
C2 |
C3 |
H9 |
110.709 |
|
C2 |
C5 |
H14 |
110.174 |
|
C2 |
C5 |
H15 |
112.908 |
|
C3 |
C2 |
H6 |
110.081 |
|
C3 |
C2 |
H7 |
112.536 |
|
C3 |
C4 |
H10 |
110.052 |
|
C3 |
C4 |
H11 |
112.653 |
|
C4 |
C1 |
H12 |
113.010 |
|
C4 |
C1 |
H13 |
110.157 |
|
C4 |
C3 |
H8 |
111.030 |
|
C4 |
C3 |
H9 |
111.071 |
|
C5 |
C1 |
H12 |
113.351 |
|
C5 |
C1 |
H13 |
109.656 |
|
C5 |
C2 |
H6 |
109.482 |
|
C5 |
C2 |
H7 |
112.475 |
|
H6 |
C2 |
H7 |
106.831 |
|
H8 |
C3 |
H9 |
106.553 |
|
H10 |
C4 |
H11 |
106.973 |
|
H12 |
C1 |
H13 |
107.489 |
|
H14 |
C5 |
H15 |
107.414 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.