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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 C5H10 (Cyclopentane)
1A C1
1910171554
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0066 |
-0.7447 |
0.2553 |
|
1.0332 |
-0.7078 |
0.2539 |
| C2 |
-0.3465 |
1.2375 |
0.1263 |
|
-0.3915 |
1.2239 |
0.1283 |
| C3 |
-1.3001 |
0.0224 |
0.0148 |
|
-1.3001 |
-0.0251 |
0.0151 |
| C4 |
-0.3919 |
-1.2172 |
-0.1544 |
|
-0.3472 |
-1.2305 |
-0.1563 |
| C5 |
1.0426 |
0.7003 |
-0.2419 |
|
1.0163 |
0.7383 |
-0.2410 |
| H6 |
-0.3331 |
1.6097 |
1.1560 |
|
-0.3913 |
1.5947 |
1.1586 |
| H7 |
-0.6544 |
2.0728 |
-0.5078 |
|
-0.7298 |
2.0483 |
-0.5044 |
| H8 |
-1.9847 |
0.1251 |
-0.8314 |
|
-1.9882 |
0.0539 |
-0.8307 |
| H9 |
-1.9221 |
-0.0640 |
0.9098 |
|
-1.9183 |
-0.1355 |
0.9101 |
| H10 |
-0.3751 |
-1.5285 |
-1.2046 |
|
-0.3194 |
-1.5393 |
-1.2069 |
| H11 |
-0.7380 |
-2.0760 |
0.4266 |
|
-0.6616 |
-2.1022 |
0.4235 |
| H12 |
1.8063 |
-1.3664 |
-0.1565 |
|
1.8550 |
-1.2993 |
-0.1590 |
| H13 |
1.1067 |
-0.7620 |
1.3476 |
|
1.1342 |
-0.7231 |
1.3462 |
| H14 |
1.1751 |
0.7093 |
-1.3305 |
|
1.1481 |
0.7538 |
-1.3297 |
| H15 |
1.8556 |
1.2896 |
0.1905 |
|
1.8073 |
1.3563 |
0.1921 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4035 |
2.4428 |
1.5319 |
1.5285 |
2.8547 |
3.3585 |
3.2993 |
3.0772 |
2.1575 |
2.2012 |
1.0935 |
1.0970 |
2.1581 |
2.2054 |
| C2 |
2.4035 |
|
1.5486 |
2.4711 |
1.5342 |
1.0950 |
1.0929 |
2.1996 |
2.1887 |
3.0697 |
3.3501 |
3.3904 |
2.7571 |
2.1718 |
2.2037 |
| C3 |
2.4428 |
1.5486 |
|
1.5460 |
2.4523 |
2.1811 |
2.2123 |
1.0933 |
1.0934 |
2.1790 |
2.2111 |
3.4071 |
2.8609 |
2.8998 |
3.4052 |
| C4 |
1.5319 |
2.4711 |
1.5460 |
| 2.3963 |
3.1165 |
3.3193 |
2.1903 |
2.1919 |
1.0955 |
1.0931 |
2.2033 |
2.1701 |
2.7477 |
3.3845 |
| C5 |
1.5285 |
1.5342 |
2.4523 |
2.3963 |
| 2.1618 |
2.1987 |
3.1374 |
3.2711 |
2.8115 |
3.3653 |
2.2049 |
2.1607 |
1.0968 |
1.0933 |
| H6 |
2.8547 |
1.0950 |
2.1811 |
3.1165 |
2.1618 |
| 1.7567 |
2.9802 |
2.3210 |
3.9272 |
3.7790 |
3.8932 |
2.7811 |
3.0444 |
2.4135 |
| H7 |
3.3585 |
1.0929 |
2.2123 |
3.3193 |
2.1987 |
1.7567 |
| 2.3807 |
2.8605 |
3.6787 |
4.2536 |
4.2434 |
3.8184 |
2.4256 |
2.7205 |
| H8 |
3.2993 |
2.1996 |
1.0933 |
2.1903 |
3.1374 |
2.9802 |
2.3807 |
| 1.7525 |
2.3377 |
2.8252 |
4.1294 |
3.8848 |
3.2520 |
4.1411 |
| H9 |
3.0772 |
2.1887 |
1.0934 |
2.1919 |
3.2711 |
2.3210 |
2.8605 |
1.7525 |
| 3.0015 |
2.3841 |
4.0908 |
3.1389 |
3.9000 |
4.0769 |
| H10 |
2.1575 |
3.0697 |
2.1790 |
1.0955 |
2.8115 |
3.9272 |
3.6787 |
2.3377 |
3.0015 |
| 1.7585 |
2.4257 |
3.0492 |
2.7252 |
3.8555 |
| H11 |
2.2012 |
3.3501 |
2.2111 |
1.0931 |
3.3653 |
3.7790 |
4.2536 |
2.8252 |
2.3841 |
1.7585 |
| 2.7050 |
2.4450 |
3.8086 |
4.2556 |
| H12 |
1.0935 |
3.3904 |
3.4071 |
2.2033 |
2.2049 |
3.8932 |
4.2434 |
4.1294 |
4.0908 |
2.4257 |
2.7050 |
| 1.7655 |
2.4668 |
2.6790 |
| H13 |
1.0970 |
2.7571 |
2.8609 |
2.1701 |
2.1607 |
2.7811 |
3.8184 |
3.8848 |
3.1389 |
3.0492 |
2.4450 |
1.7655 |
| 3.0564 |
2.4716 |
| H14 |
2.1581 |
2.1718 |
2.8998 |
2.7477 |
1.0968 |
3.0444 |
2.4256 |
3.2520 |
3.9000 |
2.7252 |
3.8086 |
2.4668 |
3.0564 |
| 1.7645 |
| H15 |
2.2054 |
2.2037 |
3.4052 |
3.3845 |
1.0933 |
2.4135 |
2.7205 |
4.1411 |
4.0769 |
3.8555 |
4.2556 |
2.6790 |
2.4716 |
1.7645 |
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Maximum atom distance is 4.2556Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.052 |
|
C1 |
C5 |
C2 |
103.394 |
|
C2 |
C3 |
C4 |
105.979 |
|
C3 |
C2 |
C5 |
105.397 |
|
C4 |
C1 |
C5 |
103.068 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.274 |
|
C1 |
C4 |
H11 |
112.904 |
|
C1 |
C5 |
H14 |
109.476 |
|
C1 |
C5 |
H15 |
113.485 |
|
C2 |
C3 |
H8 |
111.565 |
|
C2 |
C3 |
H9 |
110.693 |
|
C2 |
C5 |
H14 |
110.166 |
|
C2 |
C5 |
H15 |
112.937 |
|
C3 |
C2 |
H6 |
109.997 |
|
C3 |
C2 |
H7 |
112.610 |
|
C3 |
C4 |
H10 |
109.985 |
|
C3 |
C4 |
H11 |
112.689 |
|
C4 |
C1 |
H12 |
113.054 |
|
C4 |
C1 |
H13 |
110.170 |
|
C4 |
C3 |
H8 |
111.008 |
|
C4 |
C3 |
H9 |
111.131 |
|
C5 |
C1 |
H12 |
113.439 |
|
C5 |
C1 |
H13 |
109.668 |
|
C5 |
C2 |
H6 |
109.481 |
|
C5 |
C2 |
H7 |
112.549 |
|
H6 |
C2 |
H7 |
106.813 |
|
H8 |
C3 |
H9 |
106.544 |
|
H10 |
C4 |
H11 |
106.928 |
|
H12 |
C1 |
H13 |
107.409 |
|
H14 |
C5 |
H15 |
107.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.