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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 C5H6 (Bicyclo[2.1.0]pent-2-ene)
1A' CS
1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2771 |
1.0672 |
0.6828 |
|
0.5415 |
-0.4997 |
1.0672 |
| C2 |
-0.2771 |
1.0672 |
-0.6828 |
|
-0.7366 |
-0.0190 |
1.0672 |
| C3 |
-0.2771 |
-0.4807 |
0.7839 |
|
0.6362 |
-0.5353 |
-0.4807 |
| C4 |
-0.2771 |
-0.4807 |
-0.7839 |
|
-0.8313 |
0.0166 |
-0.4807 |
| C5 |
0.9509 |
-1.0041 |
0.0000 |
|
0.3348 |
0.8901 |
-1.0041 |
| H6 |
-0.1268 |
1.8381 |
1.4266 |
|
1.2906 |
-0.6209 |
1.8381 |
| H7 |
-0.1268 |
1.8381 |
-1.4266 |
|
-1.3799 |
0.3835 |
1.8381 |
| H8 |
-0.8734 |
-1.0964 |
1.4383 |
|
1.0388 |
-1.3238 |
-1.0964 |
| H9 |
-0.8734 |
-1.0964 |
-1.4383 |
|
-1.6537 |
-0.3112 |
-1.0964 |
| H10 |
1.8596 |
-0.4127 |
0.0000 |
|
0.6547 |
1.7406 |
-0.4127 |
| H11 |
1.0856 |
-2.0840 |
0.0000 |
|
0.3822 |
1.0161 |
-2.0840 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3656 |
1.5512 |
2.1324 |
2.5029 |
1.0817 |
2.2509 |
2.3680 |
3.0880 |
2.6873 |
3.5004 |
| C2 |
1.3656 |
| 2.1324 |
1.5512 |
2.5029 |
2.2509 |
1.0817 |
3.0880 |
2.3680 |
2.6873 |
3.5004 |
| C3 |
1.5512 |
2.1324 |
|
1.5678 |
1.5480 |
2.4109 |
3.2071 |
1.0784 |
2.3818 |
2.2770 |
2.2454 |
| C4 |
2.1324 |
1.5512 |
1.5678 |
|
1.5480 |
3.2071 |
2.4109 |
2.3818 |
1.0784 |
2.2770 |
2.2454 |
| C5 |
2.5029 |
2.5029 |
1.5480 |
1.5480 |
| 3.3578 |
3.3578 |
2.3250 |
2.3250 |
1.0842 |
1.0883 |
| H6 |
1.0817 |
2.2509 |
2.4109 |
3.2071 |
3.3578 |
| 2.8532 |
3.0280 |
4.1685 |
3.3237 |
4.3460 |
| H7 |
2.2509 |
1.0817 |
3.2071 |
2.4109 |
3.3578 |
2.8532 |
| 4.1685 |
3.0280 |
3.3237 |
4.3460 |
| H8 |
2.3680 |
3.0880 |
1.0784 |
2.3818 |
2.3250 |
3.0280 |
4.1685 |
| 2.8766 |
3.1632 |
2.6233 |
| H9 |
3.0880 |
2.3680 |
2.3818 |
1.0784 |
2.3250 |
4.1685 |
3.0280 |
2.8766 |
| 3.1632 |
2.6233 |
| H10 |
2.6873 |
2.6873 |
2.2770 |
2.2770 |
1.0842 |
3.3237 |
3.3237 |
3.1632 |
3.1632 |
| 1.8419 |
| H11 |
3.5004 |
3.5004 |
2.2454 |
2.2454 |
1.0883 |
4.3460 |
4.3460 |
2.6233 |
2.6233 |
1.8419 |
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Maximum atom distance is 4.3460Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.736 |
|
C1 |
C3 |
C4 |
86.264 |
|
C1 |
C3 |
C5 |
107.719 |
|
C2 |
C1 |
C3 |
93.736 |
|
C2 |
C4 |
C3 |
86.264 |
|
C2 |
C4 |
C5 |
107.719 |
|
C3 |
C4 |
C5 |
59.578 |
|
C3 |
C5 |
C4 |
60.845 |
|
C4 |
C3 |
C5 |
59.578 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.442 |
|
C1 |
C3 |
H8 |
127.537 |
|
C2 |
C1 |
H6 |
133.442 |
|
C2 |
C4 |
H9 |
127.537 |
|
C3 |
C1 |
H6 |
131.785 |
|
C3 |
C4 |
H9 |
127.361 |
|
C3 |
C5 |
H10 |
118.716 |
|
C3 |
C5 |
H11 |
115.697 |
|
C4 |
C2 |
H7 |
131.785 |
|
C4 |
C3 |
H8 |
127.361 |
|
C4 |
C5 |
H10 |
118.716 |
|
C4 |
C5 |
H11 |
115.697 |
|
C5 |
C3 |
H8 |
123.567 |
|
C5 |
C4 |
H9 |
123.567 |
|
H10 |
C5 |
H11 |
115.950 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.