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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 (Cyclopentene)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 INChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N
B3LYPultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2584 |
-1.2075 |
0.0000 |
|
-0.1254 |
-1.2010 |
0.2584 |
C2 |
-0.0668 |
-0.3267 |
1.2369 |
|
1.1963 |
-0.4534 |
-0.0668 |
C3 |
-0.0668 |
-0.3267 |
-1.2369 |
|
-1.2641 |
-0.1965 |
-0.0668 |
C4 |
-0.0668 |
1.0753 |
0.6676 |
|
0.7757 |
1.0001 |
-0.0668 |
C5 |
-0.0668 |
1.0753 |
-0.6676 |
|
-0.5523 |
1.1388 |
-0.0668 |
H6 |
1.3272 |
-1.4499 |
0.0000 |
|
-0.1506 |
-1.4421 |
1.3272 |
H7 |
-0.2885 |
-2.1557 |
0.0000 |
|
-0.2239 |
-2.1440 |
-0.2885 |
H8 |
-1.0516 |
-0.5691 |
1.6651 |
|
1.5970 |
-0.7389 |
-1.0516 |
H9 |
-1.0516 |
-0.5691 |
-1.6651 |
|
-1.7152 |
-0.3930 |
-1.0516 |
H10 |
-0.1030 |
1.9632 |
1.2937 |
|
1.4906 |
1.8182 |
-0.1030 |
H11 |
-0.1030 |
1.9632 |
-1.2937 |
|
-1.0828 |
2.0869 |
-0.1030 |
H12 |
0.6613 |
-0.4601 |
-2.0473 |
|
-2.0840 |
-0.2450 |
0.6613 |
H13 |
0.6613 |
-0.4601 |
2.0473 |
|
1.9884 |
-0.6702 |
0.6613 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.5529 |
1.5529 |
2.4006 |
2.4006 |
1.0959 |
1.0946 |
2.2128 |
2.2128 |
3.4435 |
3.4435 |
2.2164 |
2.2164 |
C2 |
1.5529 |
| 2.4738 |
1.5131 |
2.3649 |
2.1759 |
2.2191 |
1.1009 |
3.0741 |
2.2908 |
3.4130 |
3.3665 |
1.0975 |
C3 |
1.5529 |
2.4738 |
| 2.3649 |
1.5131 |
2.1759 |
2.2191 |
3.0741 |
1.1009 |
3.4130 |
2.2908 |
1.0975 |
3.3665 |
C4 |
2.4006 |
1.5131 |
2.3649 |
|
1.3352 |
2.9607 |
3.3066 |
2.1607 |
3.0191 |
1.0871 |
2.1533 |
3.2028 |
2.1888 |
C5 |
2.4006 |
2.3649 |
1.5131 |
1.3352 |
| 2.9607 |
3.3066 |
3.0191 |
2.1607 |
2.1533 |
1.0871 |
2.1888 |
3.2028 |
H6 |
1.0959 |
2.1759 |
2.1759 |
2.9607 |
2.9607 |
| 1.7631 |
3.0343 |
3.0343 |
3.9203 |
3.9203 |
2.3695 |
2.3695 |
H7 |
1.0946 |
2.2191 |
2.2191 |
3.3066 |
3.3066 |
1.7631 |
| 2.4233 |
2.4233 |
4.3212 |
4.3212 |
2.8229 |
2.8229 |
H8 |
2.2128 |
1.1009 |
3.0741 |
2.1607 |
3.0191 |
3.0343 |
2.4233 |
| 3.3302 |
2.7294 |
4.0083 |
4.0899 |
1.7584 |
H9 |
2.2128 |
3.0741 |
1.1009 |
3.0191 |
2.1607 |
3.0343 |
2.4233 |
3.3302 |
| 4.0083 |
2.7294 |
1.7584 |
4.0899 |
H10 |
3.4435 |
2.2908 |
3.4130 |
1.0871 |
2.1533 |
3.9203 |
4.3212 |
2.7294 |
4.0083 |
| 2.5874 |
4.1974 |
2.6503 |
H11 |
3.4435 |
3.4130 |
2.2908 |
2.1533 |
1.0871 |
3.9203 |
4.3212 |
4.0083 |
2.7294 |
2.5874 |
| 2.6503 |
4.1974 |
H12 |
2.2164 |
3.3665 |
1.0975 |
3.2028 |
2.1888 |
2.3695 |
2.8229 |
4.0899 |
1.7584 |
4.1974 |
2.6503 |
| 4.0945 |
H13 |
2.2164 |
1.0975 |
3.3665 |
2.1888 |
3.2028 |
2.3695 |
2.8229 |
1.7584 |
4.0899 |
2.6503 |
4.1974 |
4.0945 |
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Maximum atom distance is 4.3212Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
103.054 |
|
C1 |
C3 |
C5 |
103.054 |
C2 |
C1 |
C3 |
105.594 |
|
C2 |
C4 |
C5 |
112.100 |
C3 |
C5 |
C4 |
112.100 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.856 |
|
C1 |
C2 |
H13 |
112.349 |
C1 |
C3 |
H9 |
111.856 |
|
C1 |
C3 |
H12 |
112.349 |
C2 |
C1 |
H6 |
109.250 |
|
C2 |
C1 |
H7 |
112.748 |
C2 |
C4 |
H10 |
122.689 |
|
C3 |
C1 |
H6 |
109.250 |
C3 |
C1 |
H7 |
112.748 |
|
C3 |
C5 |
H11 |
122.689 |
C4 |
C2 |
H8 |
110.506 |
|
C4 |
C2 |
H13 |
112.978 |
C4 |
C5 |
H11 |
125.168 |
|
C5 |
C3 |
H9 |
110.506 |
C5 |
C3 |
H12 |
112.978 |
|
C5 |
C4 |
H10 |
125.168 |
H6 |
C1 |
H7 |
107.201 |
|
H8 |
C2 |
H13 |
106.230 |
H9 |
C3 |
H12 |
106.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.