|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7479 |
0.0000 |
-0.3141 |
|
0.0000 |
0.7479 |
-0.3141 |
| C2 |
-0.7479 |
0.0000 |
-0.3141 |
|
0.0000 |
-0.7479 |
-0.3141 |
| C3 |
0.0000 |
1.1352 |
0.3114 |
|
1.1352 |
0.0000 |
0.3114 |
| C4 |
0.0000 |
-1.1352 |
0.3114 |
|
-1.1352 |
0.0000 |
0.3114 |
| H5 |
1.4240 |
0.0000 |
-1.1555 |
|
0.0000 |
1.4240 |
-1.1555 |
| H6 |
-1.4240 |
0.0000 |
-1.1555 |
|
0.0000 |
-1.4240 |
-1.1555 |
| H7 |
0.0000 |
2.0809 |
-0.2261 |
|
2.0809 |
0.0000 |
-0.2261 |
| H8 |
0.0000 |
-2.0809 |
-0.2261 |
|
-2.0809 |
0.0000 |
-0.2261 |
| H9 |
0.0000 |
1.2430 |
1.3983 |
|
1.2430 |
0.0000 |
1.3983 |
| H10 |
0.0000 |
-1.2430 |
1.3983 |
|
-1.2430 |
0.0000 |
1.3983 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4957 |
1.4964 |
1.4964 |
1.0793 |
2.3291 |
2.2130 |
2.2130 |
2.2443 |
2.2443 |
| C2 |
1.4957 |
|
1.4964 |
1.4964 |
2.3291 |
1.0793 |
2.2130 |
2.2130 |
2.2443 |
2.2443 |
| C3 |
1.4964 |
1.4964 |
| 2.2704 |
2.3384 |
2.3384 |
1.0878 |
3.2607 |
1.0922 |
2.6148 |
| C4 |
1.4964 |
1.4964 |
2.2704 |
| 2.3384 |
2.3384 |
3.2607 |
1.0878 |
2.6148 |
1.0922 |
| H5 |
1.0793 |
2.3291 |
2.3384 |
2.3384 |
| 2.8480 |
2.6873 |
2.6873 |
3.1772 |
3.1772 |
| H6 |
2.3291 |
1.0793 |
2.3384 |
2.3384 |
2.8480 |
| 2.6873 |
2.6873 |
3.1772 |
3.1772 |
| H7 |
2.2130 |
2.2130 |
1.0878 |
3.2607 |
2.6873 |
2.6873 |
| 4.1618 |
1.8277 |
3.6996 |
| H8 |
2.2130 |
2.2130 |
3.2607 |
1.0878 |
2.6873 |
2.6873 |
4.1618 |
| 3.6996 |
1.8277 |
| H9 |
2.2443 |
2.2443 |
1.0922 |
2.6148 |
3.1772 |
3.1772 |
1.8277 |
3.6996 |
| 2.4860 |
| H10 |
2.2443 |
2.2443 |
2.6148 |
1.0922 |
3.1772 |
3.1772 |
3.6996 |
1.8277 |
2.4860 |
|
Maximum atom distance is 4.1618Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.014 |
|
C1 |
C2 |
C4 |
60.014 |
|
C1 |
C3 |
C2 |
59.972 |
|
C1 |
C4 |
C2 |
59.972 |
|
C2 |
C1 |
C3 |
60.014 |
|
C2 |
C1 |
C4 |
60.014 |
|
C3 |
C1 |
C4 |
98.684 |
|
C3 |
C2 |
C4 |
98.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
128.786 |
|
C1 |
C3 |
H7 |
116.938 |
|
C1 |
C3 |
H9 |
119.396 |
|
C1 |
C4 |
H8 |
116.938 |
|
C1 |
C4 |
H10 |
119.396 |
|
C2 |
C1 |
H5 |
128.786 |
|
C2 |
C3 |
H7 |
116.938 |
|
C2 |
C3 |
H9 |
119.396 |
|
C2 |
C4 |
H8 |
116.938 |
|
C2 |
C4 |
H10 |
119.396 |
|
C3 |
C1 |
H5 |
129.710 |
|
C3 |
C2 |
H6 |
129.710 |
|
C4 |
C1 |
H5 |
129.710 |
|
C4 |
C2 |
H6 |
129.710 |
|
H7 |
C3 |
H9 |
113.944 |
|
H8 |
C4 |
H10 |
113.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.