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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
MP2/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6776 |
1.2247 |
|
1.2247 |
0.6776 |
0.0000 |
| C2 |
0.0000 |
-0.6776 |
1.2247 |
|
1.2247 |
-0.6776 |
0.0000 |
| C3 |
0.0000 |
-1.0440 |
-0.2887 |
|
-0.2887 |
-1.0440 |
0.0000 |
| C4 |
0.0000 |
1.0440 |
-0.2887 |
|
-0.2887 |
1.0440 |
0.0000 |
| C5 |
1.0888 |
0.0000 |
-0.8152 |
|
-0.8152 |
0.0000 |
1.0888 |
| C6 |
-1.0888 |
0.0000 |
-0.8152 |
|
-0.8152 |
0.0000 |
-1.0888 |
| H7 |
0.0000 |
1.3692 |
2.0562 |
|
2.0562 |
1.3692 |
0.0000 |
| H8 |
0.0000 |
-1.3692 |
2.0562 |
|
2.0562 |
-1.3692 |
0.0000 |
| H9 |
0.0000 |
-2.0940 |
-0.5737 |
|
-0.5737 |
-2.0940 |
0.0000 |
| H10 |
0.0000 |
2.0940 |
-0.5737 |
|
-0.5737 |
2.0940 |
0.0000 |
| H11 |
2.0522 |
0.0000 |
-0.3015 |
|
-0.3015 |
0.0000 |
2.0522 |
| H12 |
-2.0522 |
0.0000 |
-0.3015 |
|
-0.3015 |
0.0000 |
-2.0522 |
| H13 |
-1.1907 |
0.0000 |
-1.9055 |
|
-1.9055 |
0.0000 |
-1.1907 |
| H14 |
1.1907 |
0.0000 |
-1.9055 |
|
-1.9055 |
0.0000 |
1.1907 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3552 |
2.2923 |
1.5571 |
2.4095 |
2.4095 |
1.0816 |
2.2092 |
3.3039 |
2.2892 |
2.6457 |
2.6457 |
3.4169 |
3.4169 |
| C2 |
1.3552 |
|
1.5571 |
2.2923 |
2.4095 |
2.4095 |
2.2092 |
1.0816 |
2.2892 |
3.3039 |
2.6457 |
2.6457 |
3.4169 |
3.4169 |
| C3 |
2.2923 |
1.5571 |
| 2.0881 |
1.5977 |
1.5977 |
3.3649 |
2.3674 |
1.0880 |
3.1510 |
2.3025 |
2.3025 |
2.2632 |
2.2632 |
| C4 |
1.5571 |
2.2923 |
2.0881 |
|
1.5977 |
1.5977 |
2.3674 |
3.3649 |
3.1510 |
1.0880 |
2.3025 |
2.3025 |
2.2632 |
2.2632 |
| C5 |
2.4095 |
2.4095 |
1.5977 |
1.5977 |
| 2.1776 |
3.3623 |
3.3623 |
2.3725 |
2.3725 |
1.0918 |
3.1827 |
2.5269 |
1.0951 |
| C6 |
2.4095 |
2.4095 |
1.5977 |
1.5977 |
2.1776 |
| 3.3623 |
3.3623 |
2.3725 |
2.3725 |
3.1827 |
1.0918 |
1.0951 |
2.5269 |
| H7 |
1.0816 |
2.2092 |
3.3649 |
2.3674 |
3.3623 |
3.3623 |
| 2.7383 |
4.3486 |
2.7280 |
3.4125 |
3.4125 |
4.3575 |
4.3575 |
| H8 |
2.2092 |
1.0816 |
2.3674 |
3.3649 |
3.3623 |
3.3623 |
2.7383 |
| 2.7280 |
4.3486 |
3.4125 |
3.4125 |
4.3575 |
4.3575 |
| H9 |
3.3039 |
2.2892 |
1.0880 |
3.1510 |
2.3725 |
2.3725 |
4.3486 |
2.7280 |
| 4.1881 |
2.9446 |
2.9446 |
2.7526 |
2.7526 |
| H10 |
2.2892 |
3.3039 |
3.1510 |
1.0880 |
2.3725 |
2.3725 |
2.7280 |
4.3486 |
4.1881 |
| 2.9446 |
2.9446 |
2.7526 |
2.7526 |
| H11 |
2.6457 |
2.6457 |
2.3025 |
2.3025 |
1.0918 |
3.1827 |
3.4125 |
3.4125 |
2.9446 |
2.9446 |
| 4.1044 |
3.6179 |
1.8207 |
| H12 |
2.6457 |
2.6457 |
2.3025 |
2.3025 |
3.1827 |
1.0918 |
3.4125 |
3.4125 |
2.9446 |
2.9446 |
4.1044 |
| 1.8207 |
3.6179 |
| H13 |
3.4169 |
3.4169 |
2.2632 |
2.2632 |
2.5269 |
1.0951 |
4.3575 |
4.3575 |
2.7526 |
2.7526 |
3.6179 |
1.8207 |
| 2.3814 |
| H14 |
3.4169 |
3.4169 |
2.2632 |
2.2632 |
1.0951 |
2.5269 |
4.3575 |
4.3575 |
2.7526 |
2.7526 |
1.8207 |
3.6179 |
2.3814 |
|
Maximum atom distance is 4.3575Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.611 |
|
C1 |
C4 |
C5 |
99.583 |
|
C1 |
C4 |
C6 |
99.583 |
|
C2 |
C1 |
C4 |
103.611 |
|
C2 |
C3 |
C5 |
99.583 |
|
C2 |
C3 |
C6 |
99.583 |
|
C3 |
C5 |
C4 |
81.607 |
|
C3 |
C6 |
C4 |
81.607 |
|
C5 |
C3 |
C6 |
85.918 |
|
C5 |
C4 |
C6 |
85.918 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
129.748 |
|
C1 |
C4 |
H10 |
118.793 |
|
C2 |
C1 |
H7 |
129.748 |
|
C2 |
C3 |
H9 |
118.793 |
|
C3 |
C2 |
H8 |
126.641 |
|
C3 |
C5 |
H11 |
116.507 |
|
C3 |
C5 |
H14 |
113.047 |
|
C3 |
C6 |
H12 |
116.507 |
|
C3 |
C6 |
H13 |
113.047 |
|
C4 |
C1 |
H7 |
126.641 |
|
C4 |
C5 |
H11 |
116.507 |
|
C4 |
C5 |
H14 |
113.047 |
|
C4 |
C6 |
H12 |
116.507 |
|
C4 |
C6 |
H13 |
113.047 |
|
C5 |
C3 |
H9 |
122.981 |
|
C5 |
C4 |
H10 |
122.981 |
|
C6 |
C3 |
H9 |
122.981 |
|
C6 |
C4 |
H10 |
122.981 |
|
H11 |
C5 |
H14 |
112.727 |
|
H12 |
C6 |
H13 |
112.727 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.