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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Cyclopentane)
1A C1
1910171554
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8634 |
-0.9064 |
0.2539 |
|
0.9232 |
-0.8459 |
0.2526 |
| C2 |
-0.1286 |
1.2784 |
0.1261 |
|
-0.2154 |
1.2665 |
0.1279 |
| C3 |
-1.2765 |
0.2454 |
0.0145 |
|
-1.2902 |
0.1579 |
0.0148 |
| C4 |
-0.5954 |
-1.1316 |
-0.1538 |
|
-0.5169 |
-1.1694 |
-0.1555 |
| C5 |
1.1472 |
0.5108 |
-0.2408 |
|
1.1097 |
0.5881 |
-0.2400 |
| H6 |
-0.0533 |
1.6400 |
1.1455 |
|
-0.1648 |
1.6309 |
1.1479 |
| H7 |
-0.2876 |
2.1445 |
-0.5036 |
|
-0.4331 |
2.1207 |
-0.5005 |
| H8 |
-1.9260 |
0.4617 |
-0.8242 |
|
-1.9531 |
0.3306 |
-0.8236 |
| H9 |
-1.8977 |
0.2676 |
0.9011 |
|
-1.9114 |
0.1364 |
0.9014 |
| H10 |
-0.6341 |
-1.4399 |
-1.1931 |
|
-0.5346 |
-1.4781 |
-1.1952 |
| H11 |
-1.0791 |
-1.9085 |
0.4247 |
|
-0.9466 |
-1.9782 |
0.4219 |
| H12 |
1.5368 |
-1.6488 |
-0.1567 |
|
1.6456 |
-1.5401 |
-0.1591 |
| H13 |
0.9599 |
-0.9425 |
1.3354 |
|
1.0220 |
-0.8769 |
1.3341 |
| H14 |
1.2806 |
0.4989 |
-1.3187 |
|
1.2436 |
0.5869 |
-1.3179 |
| H15 |
2.0397 |
0.9473 |
0.1905 |
|
1.9704 |
1.0838 |
0.1919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4029 |
2.4420 |
1.5313 |
1.5276 |
2.8495 |
3.3477 |
3.2886 |
3.0693 |
2.1496 |
2.1924 |
1.0832 |
1.0865 |
2.1499 |
2.1964 |
| C2 |
2.4029 |
|
1.5483 |
2.4708 |
1.5335 |
1.0843 |
1.0826 |
2.1911 |
2.1799 |
3.0635 |
3.3390 |
3.3797 |
2.7532 |
2.1636 |
2.1944 |
| C3 |
2.4420 |
1.5483 |
|
1.5455 |
2.4515 |
2.1726 |
2.2029 |
1.0826 |
1.0828 |
2.1705 |
2.2015 |
3.3959 |
2.8562 |
2.8949 |
3.3942 |
| C4 |
1.5313 |
2.4708 |
1.5455 |
| 2.3962 |
3.1087 |
3.3091 |
2.1815 |
2.1833 |
1.0847 |
1.0827 |
2.1940 |
2.1616 |
2.7450 |
3.3740 |
| C5 |
1.5276 |
1.5335 |
2.4515 |
2.3962 |
| 2.1536 |
2.1902 |
3.1285 |
3.2610 |
2.8080 |
3.3544 |
2.1961 |
2.1521 |
1.0862 |
1.0831 |
| H6 |
2.8495 |
1.0843 |
2.1726 |
3.1087 |
2.1536 |
| 1.7404 |
2.9623 |
2.3119 |
3.9105 |
3.7635 |
3.8782 |
2.7806 |
3.0255 |
2.4026 |
| H7 |
3.3477 |
1.0826 |
2.2029 |
3.3091 |
2.1902 |
1.7404 |
| 2.3704 |
2.8440 |
3.6666 |
4.2326 |
4.2235 |
3.8037 |
2.4149 |
2.7077 |
| H8 |
3.2886 |
2.1911 |
1.0826 |
2.1815 |
3.1285 |
2.9623 |
2.3704 |
| 1.7364 |
2.3284 |
2.8098 |
4.1099 |
3.8684 |
3.2448 |
4.1222 |
| H9 |
3.0693 |
2.1799 |
1.0828 |
2.1833 |
3.2610 |
2.3119 |
2.8440 |
1.7364 |
| 2.9829 |
2.3733 |
4.0728 |
3.1335 |
3.8836 |
4.0583 |
| H10 |
2.1496 |
3.0635 |
2.1705 |
1.0847 |
2.8080 |
3.9105 |
3.6666 |
2.3284 |
2.9829 |
| 1.7421 |
2.4146 |
3.0301 |
2.7278 |
3.8422 |
| H11 |
2.1924 |
3.3390 |
2.2015 |
1.0827 |
3.3544 |
3.7635 |
4.2326 |
2.8098 |
2.3733 |
1.7421 |
| 2.6924 |
2.4331 |
3.7952 |
4.2353 |
| H12 |
1.0832 |
3.3797 |
3.3959 |
2.1940 |
2.1961 |
3.8782 |
4.2235 |
4.1099 |
4.0728 |
2.4146 |
2.6924 |
| 1.7488 |
2.4553 |
2.6671 |
| H13 |
1.0865 |
2.7532 |
2.8562 |
2.1616 |
2.1521 |
2.7806 |
3.8037 |
3.8684 |
3.1335 |
3.0301 |
2.4331 |
1.7488 |
| 3.0373 |
2.4593 |
| H14 |
2.1499 |
2.1636 |
2.8949 |
2.7450 |
1.0862 |
3.0255 |
2.4149 |
3.2448 |
3.8836 |
2.7278 |
3.7952 |
2.4553 |
3.0373 |
| 1.7478 |
| H15 |
2.1964 |
2.1944 |
3.3942 |
3.3740 |
1.0831 |
2.4026 |
2.7077 |
4.1222 |
4.0583 |
3.8422 |
4.2353 |
2.6671 |
2.4593 |
1.7478 |
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Maximum atom distance is 4.2353Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.058 |
|
C1 |
C5 |
C2 |
103.437 |
|
C2 |
C3 |
C4 |
105.997 |
|
C3 |
C2 |
C5 |
105.400 |
|
C4 |
C1 |
C5 |
103.133 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.324 |
|
C1 |
C4 |
H11 |
112.889 |
|
C1 |
C5 |
H14 |
109.512 |
|
C1 |
C5 |
H15 |
113.455 |
|
C2 |
C3 |
H8 |
111.554 |
|
C2 |
C3 |
H9 |
110.646 |
|
C2 |
C5 |
H14 |
110.188 |
|
C2 |
C5 |
H15 |
112.864 |
|
C3 |
C2 |
H6 |
109.987 |
|
C3 |
C2 |
H7 |
112.516 |
|
C3 |
C4 |
H10 |
109.986 |
|
C3 |
C4 |
H11 |
112.596 |
|
C4 |
C1 |
H12 |
112.987 |
|
C4 |
C1 |
H13 |
110.167 |
|
C4 |
C3 |
H8 |
110.985 |
|
C4 |
C3 |
H9 |
111.114 |
|
C5 |
C1 |
H12 |
113.428 |
|
C5 |
C1 |
H13 |
109.675 |
|
C5 |
C2 |
H6 |
109.515 |
|
C5 |
C2 |
H7 |
112.552 |
|
H6 |
C2 |
H7 |
106.878 |
|
H8 |
C3 |
H9 |
106.620 |
|
H10 |
C4 |
H11 |
106.981 |
|
H12 |
C1 |
H13 |
107.421 |
|
H14 |
C5 |
H15 |
107.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.