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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
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0081 |
-0.7729 |
0.2542 |
|
-0.9846 |
-0.8029 |
0.2533 |
| C2 |
-0.3302 |
1.2606 |
0.1264 |
|
0.2925 |
1.2697 |
0.1280 |
| C3 |
-1.3178 |
0.0455 |
0.0139 |
|
1.3159 |
0.0846 |
0.0139 |
| C4 |
-0.4190 |
-1.2274 |
-0.1534 |
|
0.4554 |
-1.2142 |
-0.1550 |
| C5 |
1.0691 |
0.6925 |
-0.2413 |
|
-1.0893 |
0.6608 |
-0.2403 |
| H6 |
-0.3146 |
1.6387 |
1.1628 |
|
0.2659 |
1.6458 |
1.1649 |
| H7 |
-0.6242 |
2.1064 |
-0.5149 |
|
0.5612 |
2.1247 |
-0.5122 |
| H8 |
-2.0052 |
0.1582 |
-0.8395 |
|
1.9995 |
0.2189 |
-0.8395 |
| H9 |
-1.9478 |
-0.0274 |
0.9149 |
|
1.9479 |
0.0294 |
0.9147 |
| H10 |
-0.4131 |
-1.5480 |
-1.2095 |
|
0.4588 |
-1.5334 |
-1.2116 |
| H11 |
-0.7806 |
-2.0839 |
0.4375 |
|
0.8423 |
-2.0604 |
0.4346 |
| H12 |
1.8011 |
-1.4116 |
-0.1673 |
|
-1.7584 |
-1.4643 |
-0.1690 |
| H13 |
1.1161 |
-0.7989 |
1.3538 |
|
-1.0916 |
-0.8336 |
1.3529 |
| H14 |
1.2100 |
0.7066 |
-1.3373 |
|
-1.2307 |
0.6721 |
-1.3363 |
| H15 |
1.8969 |
1.2704 |
0.2006 |
|
-1.9338 |
1.2132 |
0.2024 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4377 |
2.4773 |
1.5522 |
1.5481 |
2.8967 |
3.3980 |
3.3381 |
3.1192 |
2.1824 |
2.2253 |
1.1021 |
1.1052 |
2.1823 |
2.2289 |
| C2 |
2.4377 |
|
1.5699 |
2.5052 |
1.5543 |
1.1033 |
1.1015 |
2.2258 |
2.2130 |
3.1112 |
3.3890 |
3.4306 |
2.7999 |
2.1958 |
2.2283 |
| C3 |
2.4773 |
1.5699 |
|
1.5672 |
2.4862 |
2.2056 |
2.2379 |
1.1016 |
1.1018 |
2.2033 |
2.2366 |
3.4473 |
2.9038 |
2.9415 |
3.4452 |
| C4 |
1.5522 |
2.5052 |
1.5672 |
| 2.4308 |
3.1556 |
3.3597 |
2.2151 |
2.2178 |
1.1038 |
1.1015 |
2.2279 |
2.1936 |
2.7921 |
3.4246 |
| C5 |
1.5481 |
1.5543 |
2.4862 |
2.4308 |
| 2.1866 |
2.2229 |
3.1773 |
3.3102 |
2.8556 |
3.4046 |
2.2290 |
2.1843 |
1.1051 |
1.1020 |
| H6 |
2.8967 |
1.1033 |
2.2056 |
3.1556 |
2.1866 |
| 1.7690 |
3.0099 |
2.3462 |
3.9740 |
3.8212 |
3.9433 |
2.8329 |
3.0730 |
2.4397 |
| H7 |
3.3980 |
1.1015 |
2.2379 |
3.3597 |
2.2229 |
1.7690 |
| 2.4100 |
2.8895 |
3.7258 |
4.3000 |
4.2871 |
3.8681 |
2.4495 |
2.7508 |
| H8 |
3.3381 |
2.2258 |
1.1016 |
2.2151 |
3.1773 |
3.0099 |
2.4100 |
| 1.7651 |
2.3628 |
2.8561 |
4.1718 |
3.9331 |
3.2994 |
4.1887 |
| H9 |
3.1192 |
2.2130 |
1.1018 |
2.2178 |
3.3102 |
2.3462 |
2.8895 |
1.7651 |
| 3.0300 |
2.4124 |
4.1403 |
3.1899 |
3.9475 |
4.1202 |
| H10 |
2.1824 |
3.1112 |
2.2033 |
1.1038 |
2.8556 |
3.9740 |
3.7258 |
2.3628 |
3.0300 |
| 1.7706 |
2.4510 |
3.0774 |
2.7810 |
3.9074 |
| H11 |
2.2253 |
3.3890 |
2.2366 |
1.1015 |
3.4046 |
3.8212 |
4.3000 |
2.8561 |
2.4124 |
1.7706 |
| 2.7356 |
2.4675 |
3.8600 |
4.2985 |
| H12 |
1.1021 |
3.4306 |
3.4473 |
2.2279 |
2.2290 |
3.9433 |
4.2871 |
4.1718 |
4.1403 |
2.4510 |
2.7356 |
| 1.7773 |
2.4910 |
2.7088 |
| H13 |
1.1052 |
2.7999 |
2.9038 |
2.1936 |
2.1843 |
2.8329 |
3.8681 |
3.9331 |
3.1899 |
3.0774 |
2.4675 |
1.7773 |
| 3.0851 |
2.4944 |
| H14 |
2.1823 |
2.1958 |
2.9415 |
2.7921 |
1.1051 |
3.0730 |
2.4495 |
3.2994 |
3.9475 |
2.7810 |
3.8600 |
2.4910 |
3.0851 |
| 1.7762 |
| H15 |
2.2289 |
2.2283 |
3.4452 |
3.4246 |
1.1020 |
2.4397 |
2.7508 |
4.1887 |
4.1202 |
3.9074 |
4.2985 |
2.7088 |
2.4944 |
1.7762 |
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Maximum atom distance is 4.3000Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.153 |
|
C1 |
C5 |
C2 |
103.573 |
|
C2 |
C3 |
C4 |
105.994 |
|
C3 |
C2 |
C5 |
105.460 |
|
C4 |
C1 |
C5 |
103.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.349 |
|
C1 |
C4 |
H11 |
112.869 |
|
C1 |
C5 |
H14 |
109.542 |
|
C1 |
C5 |
H15 |
113.432 |
|
C2 |
C3 |
H8 |
111.646 |
|
C2 |
C3 |
H9 |
110.628 |
|
C2 |
C5 |
H14 |
110.166 |
|
C2 |
C5 |
H15 |
112.936 |
|
C3 |
C2 |
H6 |
109.967 |
|
C3 |
C2 |
H7 |
112.625 |
|
C3 |
C4 |
H10 |
109.946 |
|
C3 |
C4 |
H11 |
112.708 |
|
C4 |
C1 |
H12 |
113.046 |
|
C4 |
C1 |
H13 |
110.131 |
|
C4 |
C3 |
H8 |
110.995 |
|
C4 |
C3 |
H9 |
111.193 |
|
C5 |
C1 |
H12 |
113.439 |
|
C5 |
C1 |
H13 |
109.688 |
|
C5 |
C2 |
H6 |
109.559 |
|
C5 |
C2 |
H7 |
112.535 |
|
H6 |
C2 |
H7 |
106.706 |
|
H8 |
C3 |
H9 |
106.467 |
|
H10 |
C4 |
H11 |
106.812 |
|
H12 |
C1 |
H13 |
107.254 |
|
H14 |
C5 |
H15 |
107.175 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.