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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 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
B3LYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7422 |
0.0000 |
-0.3187 |
|
0.0000 |
0.7422 |
-0.3187 |
| C2 |
-0.7422 |
0.0000 |
-0.3187 |
|
0.0000 |
-0.7422 |
-0.3187 |
| C3 |
0.0000 |
1.1342 |
0.3133 |
|
1.1342 |
0.0000 |
0.3133 |
| C4 |
0.0000 |
-1.1342 |
0.3133 |
|
-1.1342 |
0.0000 |
0.3133 |
| H5 |
1.4277 |
0.0000 |
-1.1475 |
|
0.0000 |
1.4277 |
-1.1475 |
| H6 |
-1.4277 |
0.0000 |
-1.1475 |
|
0.0000 |
-1.4277 |
-1.1475 |
| H7 |
0.0000 |
2.0789 |
-0.2181 |
|
2.0789 |
0.0000 |
-0.2181 |
| H8 |
0.0000 |
-2.0789 |
-0.2181 |
|
-2.0789 |
0.0000 |
-0.2181 |
| H9 |
0.0000 |
1.2301 |
1.3978 |
|
1.2301 |
0.0000 |
1.3978 |
| H10 |
0.0000 |
-1.2301 |
1.3978 |
|
-1.2301 |
0.0000 |
1.3978 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4844 |
1.4955 |
1.4955 |
1.0755 |
2.3228 |
2.2097 |
2.2097 |
2.2384 |
2.2384 |
| C2 |
1.4844 |
|
1.4955 |
1.4955 |
2.3228 |
1.0755 |
2.2097 |
2.2097 |
2.2384 |
2.2384 |
| C3 |
1.4955 |
1.4955 |
| 2.2683 |
2.3364 |
2.3364 |
1.0839 |
3.2567 |
1.0887 |
2.6012 |
| C4 |
1.4955 |
1.4955 |
2.2683 |
| 2.3364 |
2.3364 |
3.2567 |
1.0839 |
2.6012 |
1.0887 |
| H5 |
1.0755 |
2.3228 |
2.3364 |
2.3364 |
| 2.8554 |
2.6877 |
2.6877 |
3.1670 |
3.1670 |
| H6 |
2.3228 |
1.0755 |
2.3364 |
2.3364 |
2.8554 |
| 2.6877 |
2.6877 |
3.1670 |
3.1670 |
| H7 |
2.2097 |
2.2097 |
1.0839 |
3.2567 |
2.6877 |
2.6877 |
| 4.1577 |
1.8253 |
3.6825 |
| H8 |
2.2097 |
2.2097 |
3.2567 |
1.0839 |
2.6877 |
2.6877 |
4.1577 |
| 3.6825 |
1.8253 |
| H9 |
2.2384 |
2.2384 |
1.0887 |
2.6012 |
3.1670 |
3.1670 |
1.8253 |
3.6825 |
| 2.4603 |
| H10 |
2.2384 |
2.2384 |
2.6012 |
1.0887 |
3.1670 |
3.1670 |
3.6825 |
1.8253 |
2.4603 |
|
Maximum atom distance is 4.1577Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.247 |
|
C1 |
C2 |
C4 |
60.247 |
|
C1 |
C3 |
C2 |
59.507 |
|
C1 |
C4 |
C2 |
59.507 |
|
C2 |
C1 |
C3 |
60.247 |
|
C2 |
C1 |
C4 |
60.247 |
|
C3 |
C1 |
C4 |
98.639 |
|
C3 |
C2 |
C4 |
98.639 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.596 |
|
C1 |
C3 |
H7 |
116.983 |
|
C1 |
C3 |
H9 |
119.199 |
|
C1 |
C4 |
H8 |
116.983 |
|
C1 |
C4 |
H10 |
119.199 |
|
C2 |
C1 |
H5 |
129.596 |
|
C2 |
C3 |
H7 |
116.983 |
|
C2 |
C3 |
H9 |
119.199 |
|
C2 |
C4 |
H8 |
116.983 |
|
C2 |
C4 |
H10 |
119.199 |
|
C3 |
C1 |
H5 |
129.939 |
|
C3 |
C2 |
H6 |
129.939 |
|
C4 |
C1 |
H5 |
129.939 |
|
C4 |
C2 |
H6 |
129.939 |
|
H7 |
C3 |
H9 |
114.303 |
|
H8 |
C4 |
H10 |
114.303 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.