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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
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7447 |
-1.0264 |
0.2579 |
|
-0.6396 |
-1.0956 |
0.2554 |
| C2 |
0.0436 |
1.3004 |
0.1260 |
|
-0.1719 |
1.2894 |
0.1291 |
| C3 |
-1.2478 |
0.4182 |
0.0144 |
|
1.2003 |
0.5394 |
0.0155 |
| C4 |
-0.7496 |
-1.0558 |
-0.1545 |
|
0.8503 |
-0.9762 |
-0.1569 |
| C5 |
1.2211 |
0.3576 |
-0.2440 |
|
-1.2505 |
0.2358 |
-0.2433 |
| H6 |
0.1686 |
1.6563 |
1.1582 |
|
-0.3314 |
1.6287 |
1.1621 |
| H7 |
0.0016 |
2.1908 |
-0.5140 |
|
-0.2182 |
2.1812 |
-0.5088 |
| H8 |
-1.8713 |
0.7227 |
-0.8357 |
|
1.7906 |
0.9061 |
-0.8337 |
| H9 |
-1.8695 |
0.5247 |
0.9126 |
|
1.8086 |
0.7047 |
0.9141 |
| H10 |
-0.8307 |
-1.3631 |
-1.2069 |
|
0.9612 |
-1.2714 |
-1.2101 |
| H11 |
-1.3396 |
-1.7707 |
0.4333 |
|
1.5082 |
-1.6306 |
0.4292 |
| H12 |
1.3208 |
-1.8632 |
-0.1585 |
|
-1.1302 |
-1.9843 |
-0.1631 |
| H13 |
0.8388 |
-1.0769 |
1.3539 |
|
-0.7280 |
-1.1578 |
1.3512 |
| H14 |
1.3566 |
0.3272 |
-1.3361 |
|
-1.3825 |
0.1947 |
-1.3354 |
| H15 |
2.1764 |
0.6760 |
0.1939 |
|
-2.2325 |
0.4572 |
0.1953 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4337 |
2.4731 |
1.5505 |
1.5474 |
2.8877 |
3.3909 |
3.3315 |
3.1095 |
2.1774 |
2.2202 |
1.0980 |
1.1011 |
2.1789 |
2.2253 |
| C2 |
2.4337 |
|
1.5680 |
2.5019 |
1.5531 |
1.0989 |
1.0974 |
2.2194 |
2.2092 |
3.1040 |
3.3822 |
3.4235 |
2.7913 |
2.1928 |
2.2233 |
| C3 |
2.4731 |
1.5680 |
|
1.5650 |
2.4831 |
2.2016 |
2.2321 |
1.0973 |
1.0976 |
2.1996 |
2.2305 |
3.4398 |
2.8954 |
2.9351 |
3.4386 |
| C4 |
1.5505 |
2.5019 |
1.5650 |
| 2.4269 |
3.1498 |
3.3518 |
2.2102 |
2.2115 |
1.0994 |
1.0975 |
2.2224 |
2.1906 |
2.7830 |
3.4179 |
| C5 |
1.5474 |
1.5531 |
2.4831 |
2.4269 |
| 2.1818 |
2.2182 |
3.1697 |
3.3042 |
2.8457 |
3.3979 |
2.2248 |
2.1811 |
1.1009 |
1.0980 |
| H6 |
2.8877 |
1.0989 |
2.2016 |
3.1498 |
2.1818 |
| 1.7634 |
3.0014 |
2.3441 |
3.9634 |
3.8137 |
3.9304 |
2.8209 |
3.0657 |
2.4335 |
| H7 |
3.3909 |
1.0974 |
2.2321 |
3.3518 |
2.2182 |
1.7634 |
| 2.4014 |
2.8831 |
3.7152 |
4.2883 |
4.2781 |
3.8559 |
2.4463 |
2.7432 |
| H8 |
3.3315 |
2.2194 |
1.0973 |
2.2102 |
3.1697 |
3.0014 |
2.4014 |
| 1.7595 |
2.3603 |
2.8477 |
4.1636 |
3.9214 |
3.2903 |
4.1769 |
| H9 |
3.1095 |
2.2092 |
1.0976 |
2.2115 |
3.3042 |
2.3441 |
2.8831 |
1.7595 |
| 3.0224 |
2.4040 |
4.1265 |
3.1772 |
3.9374 |
4.1120 |
| H10 |
2.1774 |
3.1040 |
2.1996 |
1.0994 |
2.8457 |
3.9634 |
3.7152 |
2.3603 |
3.0224 |
| 1.7650 |
2.4451 |
3.0702 |
2.7673 |
3.8940 |
| H11 |
2.2202 |
3.3822 |
2.2305 |
1.0975 |
3.3979 |
3.8137 |
4.2883 |
2.8477 |
2.4040 |
1.7650 |
| 2.7271 |
2.4646 |
3.8473 |
4.2903 |
| H12 |
1.0980 |
3.4235 |
3.4398 |
2.2224 |
2.2248 |
3.9304 |
4.2781 |
4.1636 |
4.1265 |
2.4451 |
2.7271 |
| 1.7715 |
2.4872 |
2.7026 |
| H13 |
1.1011 |
2.7913 |
2.8954 |
2.1906 |
2.1811 |
2.8209 |
3.8559 |
3.9214 |
3.1772 |
3.0702 |
2.4646 |
1.7715 |
| 3.0782 |
2.4915 |
| H14 |
2.1789 |
2.1928 |
2.9351 |
2.7830 |
1.1009 |
3.0657 |
2.4463 |
3.2903 |
3.9374 |
2.7673 |
3.8473 |
2.4872 |
3.0782 |
| 1.7705 |
| H15 |
2.2253 |
2.2233 |
3.4386 |
3.4179 |
1.0980 |
2.4335 |
2.7432 |
4.1769 |
4.1120 |
3.8940 |
4.2903 |
2.7026 |
2.4915 |
1.7705 |
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Maximum atom distance is 4.2903Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.081 |
|
C1 |
C5 |
C2 |
103.429 |
|
C2 |
C3 |
C4 |
105.988 |
|
C3 |
C2 |
C5 |
105.424 |
|
C4 |
C1 |
C5 |
103.146 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.329 |
|
C1 |
C4 |
H11 |
112.833 |
|
C1 |
C5 |
H14 |
109.570 |
|
C1 |
C5 |
H15 |
113.445 |
|
C2 |
C3 |
H8 |
111.533 |
|
C2 |
C3 |
H9 |
110.713 |
|
C2 |
C5 |
H14 |
110.264 |
|
C2 |
C5 |
H15 |
112.866 |
|
C3 |
C2 |
H6 |
110.043 |
|
C3 |
C2 |
H7 |
112.552 |
|
C3 |
C4 |
H10 |
110.064 |
|
C3 |
C4 |
H11 |
112.617 |
|
C4 |
C1 |
H12 |
112.974 |
|
C4 |
C1 |
H13 |
110.251 |
|
C4 |
C3 |
H8 |
111.016 |
|
C4 |
C3 |
H9 |
111.100 |
|
C5 |
C1 |
H12 |
113.399 |
|
C5 |
C1 |
H13 |
109.731 |
|
C5 |
C2 |
H6 |
109.517 |
|
C5 |
C2 |
H7 |
112.497 |
|
H6 |
C2 |
H7 |
106.819 |
|
H8 |
C3 |
H9 |
106.568 |
|
H10 |
C4 |
H11 |
106.915 |
|
H12 |
C1 |
H13 |
107.320 |
|
H14 |
C5 |
H15 |
107.251 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.