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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 C5H8 (Cyclopentene)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 INChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2794 |
-1.1951 |
0.0000 |
|
-0.1319 |
-1.1878 |
0.2794 |
| C2 |
-0.0718 |
-0.3294 |
1.2295 |
|
1.1856 |
-0.4631 |
-0.0718 |
| C3 |
-0.0718 |
-0.3294 |
-1.2295 |
|
-1.2584 |
-0.1916 |
-0.0718 |
| C4 |
-0.0718 |
1.0700 |
0.6689 |
|
0.7830 |
0.9896 |
-0.0718 |
| C5 |
-0.0718 |
1.0700 |
-0.6689 |
|
-0.5467 |
1.1373 |
-0.0718 |
| H6 |
1.3629 |
-1.3969 |
0.0000 |
|
-0.1542 |
-1.3883 |
1.3629 |
| H7 |
-0.2311 |
-2.1697 |
0.0000 |
|
-0.2396 |
-2.1564 |
-0.2311 |
| H8 |
-1.0702 |
-0.5764 |
1.6390 |
|
1.5654 |
-0.7538 |
-1.0702 |
| H9 |
-1.0702 |
-0.5764 |
-1.6390 |
|
-1.6926 |
-0.3919 |
-1.0702 |
| H10 |
-0.1133 |
1.9645 |
1.2955 |
|
1.5045 |
1.8095 |
-0.1133 |
| H11 |
-0.1133 |
1.9645 |
-1.2955 |
|
-1.0707 |
2.0955 |
-0.1133 |
| H12 |
0.6408 |
-0.4636 |
-2.0605 |
|
-2.0991 |
-0.2333 |
0.6408 |
| H13 |
0.6408 |
-0.4636 |
2.0605 |
|
1.9967 |
-0.6883 |
0.6408 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5442 |
1.5442 |
2.3878 |
2.3878 |
1.1022 |
1.1002 |
2.2115 |
2.2115 |
3.4374 |
3.4374 |
2.2162 |
2.2162 |
| C2 |
1.5442 |
| 2.4590 |
1.5075 |
2.3585 |
2.1702 |
2.2189 |
1.1071 |
3.0474 |
2.2952 |
3.4116 |
3.3690 |
1.1029 |
| C3 |
1.5442 |
2.4590 |
| 2.3585 |
1.5075 |
2.1702 |
2.2189 |
3.0474 |
1.1071 |
3.4116 |
2.2952 |
1.1029 |
3.3690 |
| C4 |
2.3878 |
1.5075 |
2.3585 |
|
1.3379 |
2.9311 |
3.3119 |
2.1561 |
3.0057 |
1.0929 |
2.1589 |
3.2109 |
2.1900 |
| C5 |
2.3878 |
2.3585 |
1.5075 |
1.3379 |
| 2.9311 |
3.3119 |
3.0057 |
2.1561 |
2.1589 |
1.0929 |
2.1900 |
3.2109 |
| H6 |
1.1022 |
2.1702 |
2.1702 |
2.9311 |
2.9311 |
| 1.7715 |
3.0463 |
3.0463 |
3.8931 |
3.8931 |
2.3745 |
2.3745 |
| H7 |
1.1002 |
2.2189 |
2.2189 |
3.3119 |
3.3119 |
1.7715 |
| 2.4350 |
2.4350 |
4.3340 |
4.3340 |
2.8137 |
2.8137 |
| H8 |
2.2115 |
1.1071 |
3.0474 |
2.1561 |
3.0057 |
3.0463 |
2.4350 |
| 3.2781 |
2.7368 |
3.9979 |
4.0776 |
1.7658 |
| H9 |
2.2115 |
3.0474 |
1.1071 |
3.0057 |
2.1561 |
3.0463 |
2.4350 |
3.2781 |
| 3.9979 |
2.7368 |
1.7658 |
4.0776 |
| H10 |
3.4374 |
2.2952 |
3.4116 |
1.0929 |
2.1589 |
3.8931 |
4.3340 |
2.7368 |
3.9979 |
| 2.5910 |
4.2104 |
2.6551 |
| H11 |
3.4374 |
3.4116 |
2.2952 |
2.1589 |
1.0929 |
3.8931 |
4.3340 |
3.9979 |
2.7368 |
2.5910 |
| 2.6551 |
4.2104 |
| H12 |
2.2162 |
3.3690 |
1.1029 |
3.2109 |
2.1900 |
2.3745 |
2.8137 |
4.0776 |
1.7658 |
4.2104 |
2.6551 |
| 4.1211 |
| H13 |
2.2162 |
1.1029 |
3.3690 |
2.1900 |
3.2109 |
2.3745 |
2.8137 |
1.7658 |
4.0776 |
2.6551 |
4.2104 |
4.1211 |
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Maximum atom distance is 4.3340Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
102.965 |
|
C1 |
C3 |
C5 |
102.965 |
|
C2 |
C1 |
C3 |
105.543 |
|
C2 |
C4 |
C5 |
111.829 |
|
C3 |
C5 |
C4 |
111.829 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.996 |
|
C1 |
C2 |
H13 |
112.631 |
|
C1 |
C3 |
H9 |
111.996 |
|
C1 |
C3 |
H12 |
112.631 |
|
C2 |
C1 |
H6 |
109.040 |
|
C2 |
C1 |
H7 |
113.023 |
|
C2 |
C4 |
H10 |
123.135 |
|
C3 |
C1 |
H6 |
109.040 |
|
C3 |
C1 |
H7 |
113.023 |
|
C3 |
C5 |
H11 |
123.135 |
|
C4 |
C2 |
H8 |
110.162 |
|
C4 |
C2 |
H13 |
113.151 |
|
C4 |
C5 |
H11 |
124.980 |
|
C5 |
C3 |
H9 |
110.162 |
|
C5 |
C3 |
H12 |
113.151 |
|
C5 |
C4 |
H10 |
124.980 |
|
H6 |
C1 |
H7 |
107.095 |
|
H8 |
C2 |
H13 |
106.070 |
|
H9 |
C3 |
H12 |
106.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.