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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
B3LYP/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2542 |
-1.2058 |
0.0000 |
|
-0.1077 |
-1.2009 |
0.2542 |
C2 |
-0.0656 |
-0.3252 |
1.2325 |
|
1.1985 |
-0.4340 |
-0.0656 |
C3 |
-0.0656 |
-0.3252 |
-1.2325 |
|
-1.2566 |
-0.2138 |
-0.0656 |
C4 |
-0.0656 |
1.0717 |
0.6642 |
|
0.7573 |
1.0081 |
-0.0656 |
C5 |
-0.0656 |
1.0717 |
-0.6642 |
|
-0.5659 |
1.1267 |
-0.0656 |
H6 |
1.3165 |
-1.4531 |
0.0000 |
|
-0.1298 |
-1.4473 |
1.3165 |
H7 |
-0.2965 |
-2.1455 |
0.0000 |
|
-0.1916 |
-2.1369 |
-0.2965 |
H8 |
-1.0456 |
-0.5633 |
1.6607 |
|
1.6037 |
-0.7094 |
-1.0456 |
H9 |
-1.0456 |
-0.5633 |
-1.6607 |
|
-1.7044 |
-0.4128 |
-1.0456 |
H10 |
-0.1010 |
1.9572 |
1.2845 |
|
1.4542 |
1.8346 |
-0.1010 |
H11 |
-0.1010 |
1.9572 |
-1.2845 |
|
-1.1045 |
2.0641 |
-0.1010 |
H12 |
0.6606 |
-0.4563 |
-2.0373 |
|
-2.0699 |
-0.2725 |
0.6606 |
H13 |
0.6606 |
-0.4563 |
2.0373 |
|
1.9884 |
-0.6364 |
0.6606 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.5481 |
1.5481 |
2.3938 |
2.3938 |
1.0907 |
1.0892 |
2.2045 |
2.2045 |
3.4322 |
3.4322 |
2.2085 |
2.2085 |
C2 |
1.5481 |
| 2.4650 |
1.5080 |
2.3556 |
2.1683 |
2.2104 |
1.0957 |
3.0639 |
2.2832 |
3.3979 |
3.3520 |
1.0919 |
C3 |
1.5481 |
2.4650 |
| 2.3556 |
1.5080 |
2.1683 |
2.2104 |
3.0639 |
1.0957 |
3.3979 |
2.2832 |
1.0919 |
3.3520 |
C4 |
2.3938 |
1.5080 |
2.3556 |
|
1.3285 |
2.9540 |
3.2931 |
2.1510 |
3.0065 |
1.0817 |
2.1408 |
3.1875 |
2.1789 |
C5 |
2.3938 |
2.3556 |
1.5080 |
1.3285 |
| 2.9540 |
3.2931 |
3.0065 |
2.1510 |
2.1408 |
1.0817 |
2.1789 |
3.1875 |
H6 |
1.0907 |
2.1683 |
2.1683 |
2.9540 |
2.9540 |
| 1.7553 |
3.0214 |
3.0214 |
3.9102 |
3.9102 |
2.3610 |
2.3610 |
H7 |
1.0892 |
2.2104 |
2.2104 |
3.2931 |
3.2931 |
1.7553 |
| 2.4129 |
2.4129 |
4.3035 |
4.3035 |
2.8143 |
2.8143 |
H8 |
2.2045 |
1.0957 |
3.0639 |
2.1510 |
3.0065 |
3.0214 |
2.4129 |
| 3.3214 |
2.7179 |
3.9899 |
4.0741 |
1.7506 |
H9 |
2.2045 |
3.0639 |
1.0957 |
3.0065 |
2.1510 |
3.0214 |
2.4129 |
3.3214 |
| 3.9899 |
2.7179 |
1.7506 |
4.0741 |
H10 |
3.4322 |
2.2832 |
3.3979 |
1.0817 |
2.1408 |
3.9102 |
4.3035 |
2.7179 |
3.9899 |
| 2.5690 |
4.1760 |
2.6404 |
H11 |
3.4322 |
3.3979 |
2.2832 |
2.1408 |
1.0817 |
3.9102 |
4.3035 |
3.9899 |
2.7179 |
2.5690 |
| 2.6404 |
4.1760 |
H12 |
2.2085 |
3.3520 |
1.0919 |
3.1875 |
2.1789 |
2.3610 |
2.8143 |
4.0741 |
1.7506 |
4.1760 |
2.6404 |
| 4.0746 |
H13 |
2.2085 |
1.0919 |
3.3520 |
2.1789 |
3.1875 |
2.3610 |
2.8143 |
1.7506 |
4.0741 |
2.6404 |
4.1760 |
4.0746 |
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Maximum atom distance is 4.3035Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
103.114 |
|
C1 |
C3 |
C5 |
103.114 |
C2 |
C1 |
C3 |
105.521 |
|
C2 |
C4 |
C5 |
112.137 |
C3 |
C5 |
C4 |
112.137 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.853 |
|
C1 |
C2 |
H13 |
112.403 |
C1 |
C3 |
H9 |
111.853 |
|
C1 |
C3 |
H12 |
112.403 |
C2 |
C1 |
H6 |
109.278 |
|
C2 |
C1 |
H7 |
112.726 |
C2 |
C4 |
H10 |
122.834 |
|
C3 |
C1 |
H6 |
109.278 |
C3 |
C1 |
H7 |
112.726 |
|
C3 |
C5 |
H11 |
122.834 |
C4 |
C2 |
H8 |
110.403 |
|
C4 |
C2 |
H13 |
112.891 |
C4 |
C5 |
H11 |
124.988 |
|
C5 |
C3 |
H9 |
110.403 |
C5 |
C3 |
H12 |
112.891 |
|
C5 |
C4 |
H10 |
124.988 |
H6 |
C1 |
H7 |
107.265 |
|
H8 |
C2 |
H13 |
106.302 |
H9 |
C3 |
H12 |
106.302 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.