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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 C4H6 (Bicyclo[1.1.0]butane)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 INChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N
mPW1PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7446 |
0.0000 |
-0.3195 |
|
0.0000 |
0.7446 |
-0.3195 |
| C2 |
-0.7446 |
0.0000 |
-0.3195 |
|
0.0000 |
-0.7446 |
-0.3195 |
| C3 |
0.0000 |
1.1318 |
0.3144 |
|
1.1318 |
0.0000 |
0.3144 |
| C4 |
0.0000 |
-1.1318 |
0.3144 |
|
-1.1318 |
0.0000 |
0.3144 |
| H5 |
1.4366 |
0.0000 |
-1.1562 |
|
0.0000 |
1.4366 |
-1.1562 |
| H6 |
-1.4366 |
0.0000 |
-1.1562 |
|
0.0000 |
-1.4366 |
-1.1562 |
| H7 |
0.0000 |
2.0850 |
-0.2218 |
|
2.0850 |
0.0000 |
-0.2218 |
| H8 |
0.0000 |
-2.0850 |
-0.2218 |
|
-2.0850 |
0.0000 |
-0.2218 |
| H9 |
0.0000 |
1.2270 |
1.4089 |
|
1.2270 |
0.0000 |
1.4089 |
| H10 |
0.0000 |
-1.2270 |
1.4089 |
|
-1.2270 |
0.0000 |
1.4089 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4891 |
1.4957 |
1.4957 |
1.0857 |
2.3361 |
2.2161 |
2.2161 |
2.2466 |
2.2466 |
| C2 |
1.4891 |
|
1.4957 |
1.4957 |
2.3361 |
1.0857 |
2.2161 |
2.2161 |
2.2466 |
2.2466 |
| C3 |
1.4957 |
1.4957 |
| 2.2636 |
2.3468 |
2.3468 |
1.0937 |
3.2612 |
1.0986 |
2.6003 |
| C4 |
1.4957 |
1.4957 |
2.2636 |
| 2.3468 |
2.3468 |
3.2612 |
1.0937 |
2.6003 |
1.0986 |
| H5 |
1.0857 |
2.3361 |
2.3468 |
2.3468 |
| 2.8732 |
2.6989 |
2.6989 |
3.1857 |
3.1857 |
| H6 |
2.3361 |
1.0857 |
2.3468 |
2.3468 |
2.8732 |
| 2.6989 |
2.6989 |
3.1857 |
3.1857 |
| H7 |
2.2161 |
2.2161 |
1.0937 |
3.2612 |
2.6989 |
2.6989 |
| 4.1701 |
1.8426 |
3.6917 |
| H8 |
2.2161 |
2.2161 |
3.2612 |
1.0937 |
2.6989 |
2.6989 |
4.1701 |
| 3.6917 |
1.8426 |
| H9 |
2.2466 |
2.2466 |
1.0986 |
2.6003 |
3.1857 |
3.1857 |
1.8426 |
3.6917 |
| 2.4540 |
| H10 |
2.2466 |
2.2466 |
2.6003 |
1.0986 |
3.1857 |
3.1857 |
3.6917 |
1.8426 |
2.4540 |
|
Maximum atom distance is 4.1701Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.146 |
|
C1 |
C2 |
C4 |
60.146 |
|
C1 |
C3 |
C2 |
59.708 |
|
C1 |
C4 |
C2 |
59.708 |
|
C2 |
C1 |
C3 |
60.146 |
|
C2 |
C1 |
C4 |
60.146 |
|
C3 |
C1 |
C4 |
98.345 |
|
C3 |
C2 |
C4 |
98.345 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.596 |
|
C1 |
C3 |
H7 |
116.853 |
|
C1 |
C3 |
H9 |
119.196 |
|
C1 |
C4 |
H8 |
116.853 |
|
C1 |
C4 |
H10 |
119.196 |
|
C2 |
C1 |
H5 |
129.596 |
|
C2 |
C3 |
H7 |
116.853 |
|
C2 |
C3 |
H9 |
119.196 |
|
C2 |
C4 |
H8 |
116.853 |
|
C2 |
C4 |
H10 |
119.196 |
|
C3 |
C1 |
H5 |
130.081 |
|
C3 |
C2 |
H6 |
130.081 |
|
C4 |
C1 |
H5 |
130.081 |
|
C4 |
C2 |
H6 |
130.081 |
|
H7 |
C3 |
H9 |
114.388 |
|
H8 |
C4 |
H10 |
114.388 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.