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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 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
B2PLYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7394 |
0.0000 |
-0.3219 |
|
0.0000 |
0.7394 |
-0.3219 |
| C2 |
-0.7394 |
0.0000 |
-0.3219 |
|
0.0000 |
-0.7394 |
-0.3219 |
| C3 |
0.0000 |
1.1316 |
0.3144 |
|
1.1316 |
0.0000 |
0.3144 |
| C4 |
0.0000 |
-1.1316 |
0.3144 |
|
-1.1316 |
0.0000 |
0.3144 |
| H5 |
1.4405 |
0.0000 |
-1.1357 |
|
0.0000 |
1.4405 |
-1.1357 |
| H6 |
-1.4405 |
0.0000 |
-1.1357 |
|
0.0000 |
-1.4405 |
-1.1357 |
| H7 |
0.0000 |
2.0757 |
-0.2162 |
|
2.0757 |
0.0000 |
-0.2162 |
| H8 |
0.0000 |
-2.0757 |
-0.2162 |
|
-2.0757 |
0.0000 |
-0.2162 |
| H9 |
0.0000 |
1.2272 |
1.3971 |
|
1.2272 |
0.0000 |
1.3971 |
| H10 |
0.0000 |
-1.2272 |
1.3971 |
|
-1.2272 |
0.0000 |
1.3971 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4788 |
1.4940 |
1.4940 |
1.0742 |
2.3269 |
2.2060 |
2.2060 |
2.2378 |
2.2378 |
| C2 |
1.4788 |
|
1.4940 |
1.4940 |
2.3269 |
1.0742 |
2.2060 |
2.2060 |
2.2378 |
2.2378 |
| C3 |
1.4940 |
1.4940 |
| 2.2633 |
2.3363 |
2.3363 |
1.0830 |
3.2509 |
1.0870 |
2.5955 |
| C4 |
1.4940 |
1.4940 |
2.2633 |
| 2.3363 |
2.3363 |
3.2509 |
1.0830 |
2.5955 |
1.0870 |
| H5 |
1.0742 |
2.3269 |
2.3363 |
2.3363 |
| 2.8811 |
2.6887 |
2.6887 |
3.1617 |
3.1617 |
| H6 |
2.3269 |
1.0742 |
2.3363 |
2.3363 |
2.8811 |
| 2.6887 |
2.6887 |
3.1617 |
3.1617 |
| H7 |
2.2060 |
2.2060 |
1.0830 |
3.2509 |
2.6887 |
2.6887 |
| 4.1514 |
1.8229 |
3.6759 |
| H8 |
2.2060 |
2.2060 |
3.2509 |
1.0830 |
2.6887 |
2.6887 |
4.1514 |
| 3.6759 |
1.8229 |
| H9 |
2.2378 |
2.2378 |
1.0870 |
2.5955 |
3.1617 |
3.1617 |
1.8229 |
3.6759 |
| 2.4544 |
| H10 |
2.2378 |
2.2378 |
2.5955 |
1.0870 |
3.1617 |
3.1617 |
3.6759 |
1.8229 |
2.4544 |
|
Maximum atom distance is 4.1514Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.336 |
|
C1 |
C2 |
C4 |
60.336 |
|
C1 |
C3 |
C2 |
59.327 |
|
C1 |
C4 |
C2 |
59.327 |
|
C2 |
C1 |
C3 |
60.336 |
|
C2 |
C1 |
C4 |
60.336 |
|
C3 |
C1 |
C4 |
98.477 |
|
C3 |
C2 |
C4 |
98.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
130.746 |
|
C1 |
C3 |
H7 |
116.851 |
|
C1 |
C3 |
H9 |
119.394 |
|
C1 |
C4 |
H8 |
116.851 |
|
C1 |
C4 |
H10 |
119.394 |
|
C2 |
C1 |
H5 |
130.746 |
|
C2 |
C3 |
H7 |
116.851 |
|
C2 |
C3 |
H9 |
119.394 |
|
C2 |
C4 |
H8 |
116.851 |
|
C2 |
C4 |
H10 |
119.394 |
|
C3 |
C1 |
H5 |
130.216 |
|
C3 |
C2 |
H6 |
130.216 |
|
C4 |
C1 |
H5 |
130.216 |
|
C4 |
C2 |
H6 |
130.216 |
|
H7 |
C3 |
H9 |
114.291 |
|
H8 |
C4 |
H10 |
114.291 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.