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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 C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)
1Ag D2H
1910171554
InChI=1S/C6H8/c1-2-6-4-3-5(1)6/h1-4H2 INChIKey=XIEBQIWVIRKPGE-UHFFFAOYSA-N
QCISD/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6681 |
0.0000 |
|
0.0000 |
0.6681 |
0.0000 |
| C2 |
0.0000 |
-0.6681 |
0.0000 |
|
0.0000 |
-0.6681 |
0.0000 |
| C3 |
1.5679 |
-0.8290 |
0.0000 |
|
1.5679 |
-0.8290 |
0.0000 |
| C4 |
1.5679 |
0.8290 |
0.0000 |
|
1.5679 |
0.8290 |
0.0000 |
| C5 |
-1.5679 |
0.8290 |
0.0000 |
|
-1.5679 |
0.8290 |
0.0000 |
| C6 |
-1.5679 |
-0.8290 |
0.0000 |
|
-1.5679 |
-0.8290 |
0.0000 |
| H7 |
-2.0064 |
-1.2678 |
0.9042 |
|
-2.0064 |
-1.2678 |
0.9042 |
| H8 |
-2.0064 |
-1.2678 |
-0.9042 |
|
-2.0064 |
-1.2678 |
-0.9042 |
| H9 |
-2.0064 |
1.2678 |
0.9042 |
|
-2.0064 |
1.2678 |
0.9042 |
| H10 |
-2.0064 |
1.2678 |
-0.9042 |
|
-2.0064 |
1.2678 |
-0.9042 |
| H11 |
2.0064 |
-1.2678 |
0.9042 |
|
2.0064 |
-1.2678 |
0.9042 |
| H12 |
2.0064 |
-1.2678 |
-0.9042 |
|
2.0064 |
-1.2678 |
-0.9042 |
| H13 |
2.0064 |
1.2678 |
0.9042 |
|
2.0064 |
1.2678 |
0.9042 |
| H14 |
2.0064 |
1.2678 |
-0.9042 |
|
2.0064 |
1.2678 |
-0.9042 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3361 |
2.1678 |
1.5761 |
1.5761 |
2.1678 |
2.9311 |
2.9311 |
2.2811 |
2.2811 |
2.9311 |
2.9311 |
2.2811 |
2.2811 |
| C2 |
1.3361 |
|
1.5761 |
2.1678 |
2.1678 |
1.5761 |
2.2811 |
2.2811 |
2.9311 |
2.9311 |
2.2811 |
2.2811 |
2.9311 |
2.9311 |
| C3 |
2.1678 |
1.5761 |
| 1.6579 |
3.5471 |
3.1358 |
3.7130 |
3.7130 |
4.2415 |
4.2415 |
1.0966 |
1.0966 |
2.3252 |
2.3252 |
| C4 |
1.5761 |
2.1678 |
1.6579 |
| 3.1358 |
3.5471 |
4.2415 |
4.2415 |
3.7130 |
3.7130 |
2.3252 |
2.3252 |
1.0966 |
1.0966 |
| C5 |
1.5761 |
2.1678 |
3.5471 |
3.1358 |
| 1.6579 |
2.3252 |
2.3252 |
1.0966 |
1.0966 |
4.2415 |
4.2415 |
3.7130 |
3.7130 |
| C6 |
2.1678 |
1.5761 |
3.1358 |
3.5471 |
1.6579 |
|
1.0966 |
1.0966 |
2.3252 |
2.3252 |
3.7130 |
3.7130 |
4.2415 |
4.2415 |
| H7 |
2.9311 |
2.2811 |
3.7130 |
4.2415 |
2.3252 |
1.0966 |
| 1.8085 |
2.5357 |
3.1145 |
4.0129 |
4.4016 |
4.7469 |
5.0797 |
| H8 |
2.9311 |
2.2811 |
3.7130 |
4.2415 |
2.3252 |
1.0966 |
1.8085 |
| 3.1145 |
2.5357 |
4.4016 |
4.0129 |
5.0797 |
4.7469 |
| H9 |
2.2811 |
2.9311 |
4.2415 |
3.7130 |
1.0966 |
2.3252 |
2.5357 |
3.1145 |
| 1.8085 |
4.7469 |
5.0797 |
4.0129 |
4.4016 |
| H10 |
2.2811 |
2.9311 |
4.2415 |
3.7130 |
1.0966 |
2.3252 |
3.1145 |
2.5357 |
1.8085 |
| 5.0797 |
4.7469 |
4.4016 |
4.0129 |
| H11 |
2.9311 |
2.2811 |
1.0966 |
2.3252 |
4.2415 |
3.7130 |
4.0129 |
4.4016 |
4.7469 |
5.0797 |
| 1.8085 |
2.5357 |
3.1145 |
| H12 |
2.9311 |
2.2811 |
1.0966 |
2.3252 |
4.2415 |
3.7130 |
4.4016 |
4.0129 |
5.0797 |
4.7469 |
1.8085 |
| 3.1145 |
2.5357 |
| H13 |
2.2811 |
2.9311 |
2.3252 |
1.0966 |
3.7130 |
4.2415 |
4.7469 |
5.0797 |
4.0129 |
4.4016 |
2.5357 |
3.1145 |
| 1.8085 |
| H14 |
2.2811 |
2.9311 |
2.3252 |
1.0966 |
3.7130 |
4.2415 |
5.0797 |
4.7469 |
4.4016 |
4.0129 |
3.1145 |
2.5357 |
1.8085 |
|
Maximum atom distance is 5.0797Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.859 |
|
C1 |
C2 |
C6 |
95.859 |
|
C1 |
C4 |
C3 |
84.141 |
|
C1 |
C5 |
C6 |
84.141 |
|
C2 |
C1 |
C4 |
95.859 |
|
C2 |
C1 |
C5 |
95.859 |
|
C2 |
C3 |
C4 |
84.141 |
|
C2 |
C6 |
C5 |
84.141 |
|
C3 |
C2 |
C6 |
168.281 |
|
C4 |
C1 |
C5 |
168.281 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H13 |
116.019 |
|
C1 |
C4 |
H14 |
116.019 |
|
C1 |
C5 |
H9 |
116.019 |
|
C1 |
C5 |
H10 |
116.019 |
|
C2 |
C3 |
H11 |
116.019 |
|
C2 |
C3 |
H12 |
116.019 |
|
C2 |
C6 |
H7 |
116.019 |
|
C2 |
C6 |
H8 |
116.019 |
|
C3 |
C4 |
H13 |
113.591 |
|
C3 |
C4 |
H14 |
113.591 |
|
C4 |
C3 |
H11 |
113.591 |
|
C4 |
C3 |
H12 |
113.591 |
|
C5 |
C6 |
H7 |
113.591 |
|
C5 |
C6 |
H8 |
113.591 |
|
C6 |
C5 |
H9 |
113.591 |
|
C6 |
C5 |
H10 |
113.591 |
|
H7 |
C6 |
H8 |
111.090 |
|
H9 |
C5 |
H10 |
111.090 |
|
H11 |
C3 |
H12 |
111.090 |
|
H13 |
C4 |
H14 |
111.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.