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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
B97D3/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7456 |
0.0000 |
-0.3139 |
|
0.0000 |
0.7456 |
-0.3139 |
C2 |
-0.7456 |
0.0000 |
-0.3139 |
|
0.0000 |
-0.7456 |
-0.3139 |
C3 |
0.0000 |
1.1377 |
0.3119 |
|
1.1377 |
0.0000 |
0.3119 |
C4 |
0.0000 |
-1.1377 |
0.3119 |
|
-1.1377 |
0.0000 |
0.3119 |
H5 |
1.4198 |
0.0000 |
-1.1593 |
|
0.0000 |
1.4198 |
-1.1593 |
H6 |
-1.4198 |
0.0000 |
-1.1593 |
|
0.0000 |
-1.4198 |
-1.1593 |
H7 |
0.0000 |
2.0828 |
-0.2304 |
|
2.0828 |
0.0000 |
-0.2304 |
H8 |
0.0000 |
-2.0828 |
-0.2304 |
|
-2.0828 |
0.0000 |
-0.2304 |
H9 |
0.0000 |
1.2411 |
1.4016 |
|
1.2411 |
0.0000 |
1.4016 |
H10 |
0.0000 |
-1.2411 |
1.4016 |
|
-1.2411 |
0.0000 |
1.4016 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4913 |
1.4973 |
1.4973 |
1.0812 |
2.3245 |
2.2138 |
2.2138 |
2.2449 |
2.2449 |
C2 |
1.4913 |
|
1.4973 |
1.4973 |
2.3245 |
1.0812 |
2.2138 |
2.2138 |
2.2449 |
2.2449 |
C3 |
1.4973 |
1.4973 |
| 2.2754 |
2.3398 |
2.3398 |
1.0897 |
3.2659 |
1.0946 |
2.6165 |
C4 |
1.4973 |
1.4973 |
2.2754 |
| 2.3398 |
2.3398 |
3.2659 |
1.0897 |
2.6165 |
1.0946 |
H5 |
1.0812 |
2.3245 |
2.3398 |
2.3398 |
| 2.8395 |
2.6864 |
2.6864 |
3.1803 |
3.1803 |
H6 |
2.3245 |
1.0812 |
2.3398 |
2.3398 |
2.8395 |
| 2.6864 |
2.6864 |
3.1803 |
3.1803 |
H7 |
2.2138 |
2.2138 |
1.0897 |
3.2659 |
2.6864 |
2.6864 |
| 4.1657 |
1.8363 |
3.7029 |
H8 |
2.2138 |
2.2138 |
3.2659 |
1.0897 |
2.6864 |
2.6864 |
4.1657 |
| 3.7029 |
1.8363 |
H9 |
2.2449 |
2.2449 |
1.0946 |
2.6165 |
3.1803 |
3.1803 |
1.8363 |
3.7029 |
| 2.4821 |
H10 |
2.2449 |
2.2449 |
2.6165 |
1.0946 |
3.1803 |
3.1803 |
3.7029 |
1.8363 |
2.4821 |
|
Maximum atom distance is 4.1657Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
60.134 |
|
C1 |
C2 |
C4 |
60.134 |
C1 |
C3 |
C2 |
59.732 |
|
C1 |
C4 |
C2 |
59.732 |
C2 |
C1 |
C3 |
60.134 |
|
C2 |
C1 |
C4 |
60.134 |
C3 |
C1 |
C4 |
98.896 |
|
C3 |
C2 |
C4 |
98.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
128.570 |
|
C1 |
C3 |
H7 |
116.809 |
C1 |
C3 |
H9 |
119.200 |
|
C1 |
C4 |
H8 |
116.809 |
C1 |
C4 |
H10 |
119.200 |
|
C2 |
C1 |
H5 |
128.570 |
C2 |
C3 |
H7 |
116.809 |
|
C2 |
C3 |
H9 |
119.200 |
C2 |
C4 |
H8 |
116.809 |
|
C2 |
C4 |
H10 |
119.200 |
C3 |
C1 |
H5 |
129.588 |
|
C3 |
C2 |
H6 |
129.588 |
C4 |
C1 |
H5 |
129.588 |
|
C4 |
C2 |
H6 |
129.588 |
H7 |
C3 |
H9 |
114.428 |
|
H8 |
C4 |
H10 |
114.428 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.