|
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
mPW1PW91/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7396 |
0.0000 |
-0.3200 |
|
0.0000 |
0.7396 |
-0.3200 |
| C2 |
-0.7396 |
0.0000 |
-0.3200 |
|
0.0000 |
-0.7396 |
-0.3200 |
| C3 |
0.0000 |
1.1282 |
0.3140 |
|
1.1282 |
0.0000 |
0.3140 |
| C4 |
0.0000 |
-1.1282 |
0.3140 |
|
-1.1282 |
0.0000 |
0.3140 |
| H5 |
1.4273 |
0.0000 |
-1.1485 |
|
0.0000 |
1.4273 |
-1.1485 |
| H6 |
-1.4273 |
0.0000 |
-1.1485 |
|
0.0000 |
-1.4273 |
-1.1485 |
| H7 |
0.0000 |
2.0754 |
-0.2153 |
|
2.0754 |
0.0000 |
-0.2153 |
| H8 |
0.0000 |
-2.0754 |
-0.2153 |
|
-2.0754 |
0.0000 |
-0.2153 |
| H9 |
0.0000 |
1.2181 |
1.3999 |
|
1.2181 |
0.0000 |
1.3999 |
| H10 |
0.0000 |
-1.2181 |
1.3999 |
|
-1.2181 |
0.0000 |
1.3999 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4792 |
1.4905 |
1.4905 |
1.0767 |
2.3199 |
2.2057 |
2.2057 |
2.2335 |
2.2335 |
| C2 |
1.4792 |
|
1.4905 |
1.4905 |
2.3199 |
1.0767 |
2.2057 |
2.2057 |
2.2335 |
2.2335 |
| C3 |
1.4905 |
1.4905 |
| 2.2564 |
2.3343 |
2.3343 |
1.0850 |
3.2470 |
1.0896 |
2.5854 |
| C4 |
1.4905 |
1.4905 |
2.2564 |
| 2.3343 |
2.3343 |
3.2470 |
1.0850 |
2.5854 |
1.0896 |
| H5 |
1.0767 |
2.3199 |
2.3343 |
2.3343 |
| 2.8546 |
2.6861 |
2.6861 |
3.1647 |
3.1647 |
| H6 |
2.3199 |
1.0767 |
2.3343 |
2.3343 |
2.8546 |
| 2.6861 |
2.6861 |
3.1647 |
3.1647 |
| H7 |
2.2057 |
2.2057 |
1.0850 |
3.2470 |
2.6861 |
2.6861 |
| 4.1507 |
1.8286 |
3.6682 |
| H8 |
2.2057 |
2.2057 |
3.2470 |
1.0850 |
2.6861 |
2.6861 |
4.1507 |
| 3.6682 |
1.8286 |
| H9 |
2.2335 |
2.2335 |
1.0896 |
2.5854 |
3.1647 |
3.1647 |
1.8286 |
3.6682 |
| 2.4362 |
| H10 |
2.2335 |
2.2335 |
2.5854 |
1.0896 |
3.1647 |
3.1647 |
3.6682 |
1.8286 |
2.4362 |
|
Maximum atom distance is 4.1507Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.251 |
|
C1 |
C2 |
C4 |
60.251 |
|
C1 |
C3 |
C2 |
59.498 |
|
C1 |
C4 |
C2 |
59.498 |
|
C2 |
C1 |
C3 |
60.251 |
|
C2 |
C1 |
C4 |
60.251 |
|
C3 |
C1 |
C4 |
98.384 |
|
C3 |
C2 |
C4 |
98.384 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.693 |
|
C1 |
C3 |
H7 |
116.954 |
|
C1 |
C3 |
H9 |
119.098 |
|
C1 |
C4 |
H8 |
116.954 |
|
C1 |
C4 |
H10 |
119.098 |
|
C2 |
C1 |
H5 |
129.693 |
|
C2 |
C3 |
H7 |
116.954 |
|
C2 |
C3 |
H9 |
119.098 |
|
C2 |
C4 |
H8 |
116.954 |
|
C2 |
C4 |
H10 |
119.098 |
|
C3 |
C1 |
H5 |
130.104 |
|
C3 |
C2 |
H6 |
130.104 |
|
C4 |
C1 |
H5 |
130.104 |
|
C4 |
C2 |
H6 |
130.104 |
|
H7 |
C3 |
H9 |
114.463 |
|
H8 |
C4 |
H10 |
114.463 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.