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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[2.1.1]hex-2-ene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2 INChIKey=YWDBHFZUBPOPRQ-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6692 |
1.2120 |
|
1.2120 |
0.6692 |
0.0000 |
| C2 |
0.0000 |
-0.6692 |
1.2120 |
|
1.2120 |
-0.6692 |
0.0000 |
| C3 |
0.0000 |
-1.0181 |
-0.2800 |
|
-0.2800 |
-1.0181 |
0.0000 |
| C4 |
0.0000 |
1.0181 |
-0.2800 |
|
-0.2800 |
1.0181 |
0.0000 |
| C5 |
1.0610 |
0.0000 |
-0.8058 |
|
-0.8058 |
0.0000 |
1.0610 |
| C6 |
-1.0610 |
0.0000 |
-0.8058 |
|
-0.8058 |
0.0000 |
-1.0610 |
| H7 |
0.0000 |
1.3690 |
2.0397 |
|
2.0397 |
1.3690 |
0.0000 |
| H8 |
0.0000 |
-1.3690 |
2.0397 |
|
2.0397 |
-1.3690 |
0.0000 |
| H9 |
0.0000 |
-2.0703 |
-0.5745 |
|
-0.5745 |
-2.0703 |
0.0000 |
| H10 |
0.0000 |
2.0703 |
-0.5745 |
|
-0.5745 |
2.0703 |
0.0000 |
| H11 |
2.0441 |
0.0000 |
-0.3233 |
|
-0.3233 |
0.0000 |
2.0441 |
| H12 |
-2.0441 |
0.0000 |
-0.3233 |
|
-0.3233 |
0.0000 |
-2.0441 |
| H13 |
-1.1605 |
0.0000 |
-1.8987 |
|
-1.8987 |
0.0000 |
-1.1605 |
| H14 |
1.1605 |
0.0000 |
-1.8987 |
|
-1.8987 |
0.0000 |
1.1605 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3384 |
2.2524 |
1.5323 |
2.3759 |
2.3759 |
1.0839 |
2.1998 |
3.2705 |
2.2703 |
2.6426 |
2.6426 |
3.3869 |
3.3869 |
| C2 |
1.3384 |
|
1.5323 |
2.2524 |
2.3759 |
2.3759 |
2.1998 |
1.0839 |
2.2703 |
3.2705 |
2.6426 |
2.6426 |
3.3869 |
3.3869 |
| C3 |
2.2524 |
1.5323 |
| 2.0362 |
1.5616 |
1.5616 |
3.3286 |
2.3461 |
1.0926 |
3.1024 |
2.2840 |
2.2840 |
2.2368 |
2.2368 |
| C4 |
1.5323 |
2.2524 |
2.0362 |
|
1.5616 |
1.5616 |
2.3461 |
3.3286 |
3.1024 |
1.0926 |
2.2840 |
2.2840 |
2.2368 |
2.2368 |
| C5 |
2.3759 |
2.3759 |
1.5616 |
1.5616 |
| 2.1220 |
3.3312 |
3.3312 |
2.3378 |
2.3378 |
1.0951 |
3.1424 |
2.4758 |
1.0974 |
| C6 |
2.3759 |
2.3759 |
1.5616 |
1.5616 |
2.1220 |
| 3.3312 |
3.3312 |
2.3378 |
2.3378 |
3.1424 |
1.0951 |
1.0974 |
2.4758 |
| H7 |
1.0839 |
2.1998 |
3.3286 |
2.3461 |
3.3312 |
3.3312 |
| 2.7380 |
4.3200 |
2.7065 |
3.4112 |
3.4112 |
4.3280 |
4.3280 |
| H8 |
2.1998 |
1.0839 |
2.3461 |
3.3286 |
3.3312 |
3.3312 |
2.7380 |
| 2.7065 |
4.3200 |
3.4112 |
3.4112 |
4.3280 |
4.3280 |
| H9 |
3.2705 |
2.2703 |
1.0926 |
3.1024 |
2.3378 |
2.3378 |
4.3200 |
2.7065 |
| 4.1405 |
2.9202 |
2.9202 |
2.7178 |
2.7178 |
| H10 |
2.2703 |
3.2705 |
3.1024 |
1.0926 |
2.3378 |
2.3378 |
2.7065 |
4.3200 |
4.1405 |
| 2.9202 |
2.9202 |
2.7178 |
2.7178 |
| H11 |
2.6426 |
2.6426 |
2.2840 |
2.2840 |
1.0951 |
3.1424 |
3.4112 |
3.4112 |
2.9202 |
2.9202 |
| 4.0882 |
3.5709 |
1.8062 |
| H12 |
2.6426 |
2.6426 |
2.2840 |
2.2840 |
3.1424 |
1.0951 |
3.4112 |
3.4112 |
2.9202 |
2.9202 |
4.0882 |
| 1.8062 |
3.5709 |
| H13 |
3.3869 |
3.3869 |
2.2368 |
2.2368 |
2.4758 |
1.0974 |
4.3280 |
4.3280 |
2.7178 |
2.7178 |
3.5709 |
1.8062 |
| 2.3210 |
| H14 |
3.3869 |
3.3869 |
2.2368 |
2.2368 |
1.0974 |
2.4758 |
4.3280 |
4.3280 |
2.7178 |
2.7178 |
1.8062 |
3.5709 |
2.3210 |
|
Maximum atom distance is 4.3280Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.162 |
|
C1 |
C4 |
C5 |
100.334 |
|
C1 |
C4 |
C6 |
100.334 |
|
C2 |
C1 |
C4 |
103.162 |
|
C2 |
C3 |
C5 |
100.334 |
|
C2 |
C3 |
C6 |
100.334 |
|
C3 |
C5 |
C4 |
81.377 |
|
C3 |
C6 |
C4 |
81.377 |
|
C5 |
C3 |
C6 |
85.597 |
|
C5 |
C4 |
C6 |
85.597 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
130.215 |
|
C1 |
C4 |
H10 |
118.795 |
|
C2 |
C1 |
H7 |
130.215 |
|
C2 |
C3 |
H9 |
118.795 |
|
C3 |
C2 |
H8 |
126.623 |
|
C3 |
C5 |
H11 |
117.489 |
|
C3 |
C5 |
H14 |
113.385 |
|
C3 |
C6 |
H12 |
117.489 |
|
C3 |
C6 |
H13 |
113.385 |
|
C4 |
C1 |
H7 |
126.623 |
|
C4 |
C5 |
H11 |
117.489 |
|
C4 |
C5 |
H14 |
113.385 |
|
C4 |
C6 |
H12 |
117.489 |
|
C4 |
C6 |
H13 |
113.385 |
|
C5 |
C3 |
H9 |
122.486 |
|
C5 |
C4 |
H10 |
122.486 |
|
C6 |
C3 |
H9 |
122.486 |
|
C6 |
C4 |
H10 |
122.486 |
|
H11 |
C5 |
H14 |
110.939 |
|
H12 |
C6 |
H13 |
110.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.