|
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
HF/aug-cc-pVQZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7322 |
0.0000 |
-0.3234 |
|
0.0000 |
0.7322 |
-0.3234 |
| C2 |
-0.7322 |
0.0000 |
-0.3234 |
|
0.0000 |
-0.7322 |
-0.3234 |
| C3 |
0.0000 |
1.1248 |
0.3146 |
|
1.1248 |
0.0000 |
0.3146 |
| C4 |
0.0000 |
-1.1248 |
0.3146 |
|
-1.1248 |
0.0000 |
0.3146 |
| H5 |
1.4325 |
0.0000 |
-1.1280 |
|
0.0000 |
1.4325 |
-1.1280 |
| H6 |
-1.4325 |
0.0000 |
-1.1280 |
|
0.0000 |
-1.4325 |
-1.1280 |
| H7 |
0.0000 |
2.0646 |
-0.2092 |
|
2.0646 |
0.0000 |
-0.2092 |
| H8 |
0.0000 |
-2.0646 |
-0.2092 |
|
-2.0646 |
0.0000 |
-0.2092 |
| H9 |
0.0000 |
1.2199 |
1.3900 |
|
1.2199 |
0.0000 |
1.3900 |
| H10 |
0.0000 |
-1.2199 |
1.3900 |
|
-1.2199 |
0.0000 |
1.3900 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4645 |
1.4861 |
1.4861 |
1.0667 |
2.3095 |
2.1936 |
2.1936 |
2.2271 |
2.2271 |
| C2 |
1.4645 |
|
1.4861 |
1.4861 |
2.3095 |
1.0667 |
2.1936 |
2.1936 |
2.2271 |
2.2271 |
| C3 |
1.4861 |
1.4861 |
| 2.2497 |
2.3235 |
2.3235 |
1.0758 |
3.2321 |
1.0796 |
2.5796 |
| C4 |
1.4861 |
1.4861 |
2.2497 |
| 2.3235 |
2.3235 |
3.2321 |
1.0758 |
2.5796 |
1.0796 |
| H5 |
1.0667 |
2.3095 |
2.3235 |
2.3235 |
| 2.8651 |
2.6756 |
2.6756 |
3.1434 |
3.1434 |
| H6 |
2.3095 |
1.0667 |
2.3235 |
2.3235 |
2.8651 |
| 2.6756 |
2.6756 |
3.1434 |
3.1434 |
| H7 |
2.1936 |
2.1936 |
1.0758 |
3.2321 |
2.6756 |
2.6756 |
| 4.1291 |
1.8085 |
3.6531 |
| H8 |
2.1936 |
2.1936 |
3.2321 |
1.0758 |
2.6756 |
2.6756 |
4.1291 |
| 3.6531 |
1.8085 |
| H9 |
2.2271 |
2.2271 |
1.0796 |
2.5796 |
3.1434 |
3.1434 |
1.8085 |
3.6531 |
| 2.4398 |
| H10 |
2.2271 |
2.2271 |
2.5796 |
1.0796 |
3.1434 |
3.1434 |
3.6531 |
1.8085 |
2.4398 |
|
Maximum atom distance is 4.1291Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.480 |
|
C1 |
C2 |
C4 |
60.480 |
|
C1 |
C3 |
C2 |
59.041 |
|
C1 |
C4 |
C2 |
59.041 |
|
C2 |
C1 |
C3 |
60.480 |
|
C2 |
C1 |
C4 |
60.480 |
|
C3 |
C1 |
C4 |
98.385 |
|
C3 |
C2 |
C4 |
98.385 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
131.034 |
|
C1 |
C3 |
H7 |
116.882 |
|
C1 |
C3 |
H9 |
119.624 |
|
C1 |
C4 |
H8 |
116.882 |
|
C1 |
C4 |
H10 |
119.624 |
|
C2 |
C1 |
H5 |
131.034 |
|
C2 |
C3 |
H7 |
116.882 |
|
C2 |
C3 |
H9 |
119.624 |
|
C2 |
C4 |
H8 |
116.882 |
|
C2 |
C4 |
H10 |
119.624 |
|
C3 |
C1 |
H5 |
130.340 |
|
C3 |
C2 |
H6 |
130.340 |
|
C4 |
C1 |
H5 |
130.340 |
|
C4 |
C2 |
H6 |
130.340 |
|
H7 |
C3 |
H9 |
114.080 |
|
H8 |
C4 |
H10 |
114.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.