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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 (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=FULLultrafine/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7457 |
0.0000 |
-0.3163 |
|
0.0000 |
0.7457 |
-0.3163 |
| C2 |
-0.7457 |
0.0000 |
-0.3163 |
|
0.0000 |
-0.7457 |
-0.3163 |
| C3 |
0.0000 |
1.1323 |
0.3126 |
|
1.1323 |
0.0000 |
0.3126 |
| C4 |
0.0000 |
-1.1323 |
0.3126 |
|
-1.1323 |
0.0000 |
0.3126 |
| H5 |
1.4183 |
0.0000 |
-1.1551 |
|
0.0000 |
1.4183 |
-1.1551 |
| H6 |
-1.4183 |
0.0000 |
-1.1551 |
|
0.0000 |
-1.4183 |
-1.1551 |
| H7 |
0.0000 |
2.0762 |
-0.2198 |
|
2.0762 |
0.0000 |
-0.2198 |
| H8 |
0.0000 |
-2.0762 |
-0.2198 |
|
-2.0762 |
0.0000 |
-0.2198 |
| H9 |
0.0000 |
1.2265 |
1.3965 |
|
1.2265 |
0.0000 |
1.3965 |
| H10 |
0.0000 |
-1.2265 |
1.3965 |
|
-1.2265 |
0.0000 |
1.3965 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4914 |
1.4945 |
1.4945 |
1.0752 |
2.3209 |
2.2082 |
2.2082 |
2.2347 |
2.2347 |
| C2 |
1.4914 |
|
1.4945 |
1.4945 |
2.3209 |
1.0752 |
2.2082 |
2.2082 |
2.2347 |
2.2347 |
| C3 |
1.4945 |
1.4945 |
| 2.2646 |
2.3341 |
2.3341 |
1.0837 |
3.2524 |
1.0880 |
2.5959 |
| C4 |
1.4945 |
1.4945 |
2.2646 |
| 2.3341 |
2.3341 |
3.2524 |
1.0837 |
2.5959 |
1.0880 |
| H5 |
1.0752 |
2.3209 |
2.3341 |
2.3341 |
| 2.8367 |
2.6827 |
2.6827 |
3.1665 |
3.1665 |
| H6 |
2.3209 |
1.0752 |
2.3341 |
2.3341 |
2.8367 |
| 2.6827 |
2.6827 |
3.1665 |
3.1665 |
| H7 |
2.2082 |
2.2082 |
1.0837 |
3.2524 |
2.6827 |
2.6827 |
| 4.1524 |
1.8260 |
3.6770 |
| H8 |
2.2082 |
2.2082 |
3.2524 |
1.0837 |
2.6827 |
2.6827 |
4.1524 |
| 3.6770 |
1.8260 |
| H9 |
2.2347 |
2.2347 |
1.0880 |
2.5959 |
3.1665 |
3.1665 |
1.8260 |
3.6770 |
| 2.4530 |
| H10 |
2.2347 |
2.2347 |
2.5959 |
1.0880 |
3.1665 |
3.1665 |
3.6770 |
1.8260 |
2.4530 |
|
Maximum atom distance is 4.1524Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.070 |
|
C1 |
C2 |
C4 |
60.070 |
|
C1 |
C3 |
C2 |
59.860 |
|
C1 |
C4 |
C2 |
59.860 |
|
C2 |
C1 |
C3 |
60.070 |
|
C2 |
C1 |
C4 |
60.070 |
|
C3 |
C1 |
C4 |
98.509 |
|
C3 |
C2 |
C4 |
98.509 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
128.727 |
|
C1 |
C3 |
H7 |
116.946 |
|
C1 |
C3 |
H9 |
119.001 |
|
C1 |
C4 |
H8 |
116.946 |
|
C1 |
C4 |
H10 |
119.001 |
|
C2 |
C1 |
H5 |
128.727 |
|
C2 |
C3 |
H7 |
116.946 |
|
C2 |
C3 |
H9 |
119.001 |
|
C2 |
C4 |
H8 |
116.946 |
|
C2 |
C4 |
H10 |
119.001 |
|
C3 |
C1 |
H5 |
129.823 |
|
C3 |
C2 |
H6 |
129.823 |
|
C4 |
C1 |
H5 |
129.823 |
|
C4 |
C2 |
H6 |
129.823 |
|
H7 |
C3 |
H9 |
114.457 |
|
H8 |
C4 |
H10 |
114.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.