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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
wB97X-D/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7403 |
0.0000 |
-0.3237 |
|
0.0000 |
0.7403 |
-0.3237 |
| C2 |
-0.7403 |
0.0000 |
-0.3237 |
|
0.0000 |
-0.7403 |
-0.3237 |
| C3 |
0.0000 |
1.1319 |
0.3161 |
|
1.1319 |
0.0000 |
0.3161 |
| C4 |
0.0000 |
-1.1319 |
0.3161 |
|
-1.1319 |
0.0000 |
0.3161 |
| H5 |
1.4398 |
0.0000 |
-1.1429 |
|
0.0000 |
1.4398 |
-1.1429 |
| H6 |
-1.4398 |
0.0000 |
-1.1429 |
|
0.0000 |
-1.4398 |
-1.1429 |
| H7 |
0.0000 |
2.0803 |
-0.2152 |
|
2.0803 |
0.0000 |
-0.2152 |
| H8 |
0.0000 |
-2.0803 |
-0.2152 |
|
-2.0803 |
0.0000 |
-0.2152 |
| H9 |
0.0000 |
1.2262 |
1.4038 |
|
1.2262 |
0.0000 |
1.4038 |
| H10 |
0.0000 |
-1.2262 |
1.4038 |
|
-1.2262 |
0.0000 |
1.4038 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4807 |
1.4962 |
1.4962 |
1.0772 |
2.3290 |
2.2107 |
2.2107 |
2.2440 |
2.2440 |
| C2 |
1.4807 |
|
1.4962 |
1.4962 |
2.3290 |
1.0772 |
2.2107 |
2.2107 |
2.2440 |
2.2440 |
| C3 |
1.4962 |
1.4962 |
| 2.2638 |
2.3416 |
2.3416 |
1.0871 |
3.2558 |
1.0918 |
2.5968 |
| C4 |
1.4962 |
1.4962 |
2.2638 |
| 2.3416 |
2.3416 |
3.2558 |
1.0871 |
2.5968 |
1.0918 |
| H5 |
1.0772 |
2.3290 |
2.3416 |
2.3416 |
| 2.8796 |
2.6946 |
2.6946 |
3.1721 |
3.1721 |
| H6 |
2.3290 |
1.0772 |
2.3416 |
2.3416 |
2.8796 |
| 2.6946 |
2.6946 |
3.1721 |
3.1721 |
| H7 |
2.2107 |
2.2107 |
1.0871 |
3.2558 |
2.6946 |
2.6946 |
| 4.1605 |
1.8305 |
3.6815 |
| H8 |
2.2107 |
2.2107 |
3.2558 |
1.0871 |
2.6946 |
2.6946 |
4.1605 |
| 3.6815 |
1.8305 |
| H9 |
2.2440 |
2.2440 |
1.0918 |
2.5968 |
3.1721 |
3.1721 |
1.8305 |
3.6815 |
| 2.4524 |
| H10 |
2.2440 |
2.2440 |
2.5968 |
1.0918 |
3.1721 |
3.1721 |
3.6815 |
1.8305 |
2.4524 |
|
Maximum atom distance is 4.1605Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.343 |
|
C1 |
C2 |
C4 |
60.343 |
|
C1 |
C3 |
C2 |
59.315 |
|
C1 |
C4 |
C2 |
59.315 |
|
C2 |
C1 |
C3 |
60.343 |
|
C2 |
C1 |
C4 |
60.343 |
|
C3 |
C1 |
C4 |
98.317 |
|
C3 |
C2 |
C4 |
98.317 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
130.491 |
|
C1 |
C3 |
H7 |
116.808 |
|
C1 |
C3 |
H9 |
119.428 |
|
C1 |
C4 |
H8 |
116.808 |
|
C1 |
C4 |
H10 |
119.428 |
|
C2 |
C1 |
H5 |
130.491 |
|
C2 |
C3 |
H7 |
116.808 |
|
C2 |
C3 |
H9 |
119.428 |
|
C2 |
C4 |
H8 |
116.808 |
|
C2 |
C4 |
H10 |
119.428 |
|
C3 |
C1 |
H5 |
130.277 |
|
C3 |
C2 |
H6 |
130.277 |
|
C4 |
C1 |
H5 |
130.277 |
|
C4 |
C2 |
H6 |
130.277 |
|
H7 |
C3 |
H9 |
114.306 |
|
H8 |
C4 |
H10 |
114.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.