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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
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7320 |
0.0000 |
-0.3272 |
|
0.0000 |
0.7320 |
-0.3272 |
| C2 |
-0.7320 |
0.0000 |
-0.3272 |
|
0.0000 |
-0.7320 |
-0.3272 |
| C3 |
0.0000 |
1.1251 |
0.3166 |
|
1.1251 |
0.0000 |
0.3166 |
| C4 |
0.0000 |
-1.1251 |
0.3166 |
|
-1.1251 |
0.0000 |
0.3166 |
| H5 |
1.4443 |
0.0000 |
-1.1240 |
|
0.0000 |
1.4443 |
-1.1240 |
| H6 |
-1.4443 |
0.0000 |
-1.1240 |
|
0.0000 |
-1.4443 |
-1.1240 |
| H7 |
0.0000 |
2.0681 |
-0.2068 |
|
2.0681 |
0.0000 |
-0.2068 |
| H8 |
0.0000 |
-2.0681 |
-0.2068 |
|
-2.0681 |
0.0000 |
-0.2068 |
| H9 |
0.0000 |
1.2196 |
1.3947 |
|
1.2196 |
0.0000 |
1.3947 |
| H10 |
0.0000 |
-1.2196 |
1.3947 |
|
-1.2196 |
0.0000 |
1.3947 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4639 |
1.4887 |
1.4887 |
1.0688 |
2.3175 |
2.1971 |
2.1971 |
2.2334 |
2.2334 |
| C2 |
1.4639 |
|
1.4887 |
1.4887 |
2.3175 |
1.0688 |
2.1971 |
2.1971 |
2.2334 |
2.2334 |
| C3 |
1.4887 |
1.4887 |
| 2.2503 |
2.3296 |
2.3296 |
1.0784 |
3.2358 |
1.0822 |
2.5808 |
| C4 |
1.4887 |
1.4887 |
2.2503 |
| 2.3296 |
2.3296 |
3.2358 |
1.0784 |
2.5808 |
1.0822 |
| H5 |
1.0688 |
2.3175 |
2.3296 |
2.3296 |
| 2.8886 |
2.6840 |
2.6840 |
3.1492 |
3.1492 |
| H6 |
2.3175 |
1.0688 |
2.3296 |
2.3296 |
2.8886 |
| 2.6840 |
2.6840 |
3.1492 |
3.1492 |
| H7 |
2.1971 |
2.1971 |
1.0784 |
3.2358 |
2.6840 |
2.6840 |
| 4.1361 |
1.8123 |
3.6570 |
| H8 |
2.1971 |
2.1971 |
3.2358 |
1.0784 |
2.6840 |
2.6840 |
4.1361 |
| 3.6570 |
1.8123 |
| H9 |
2.2334 |
2.2334 |
1.0822 |
2.5808 |
3.1492 |
3.1492 |
1.8123 |
3.6570 |
| 2.4393 |
| H10 |
2.2334 |
2.2334 |
2.5808 |
1.0822 |
3.1492 |
3.1492 |
3.6570 |
1.8123 |
2.4393 |
|
Maximum atom distance is 4.1361Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.549 |
|
C1 |
C2 |
C4 |
60.549 |
|
C1 |
C3 |
C2 |
58.903 |
|
C1 |
C4 |
C2 |
58.903 |
|
C2 |
C1 |
C3 |
60.549 |
|
C2 |
C1 |
C4 |
60.549 |
|
C3 |
C1 |
C4 |
98.190 |
|
C3 |
C2 |
C4 |
98.190 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
131.796 |
|
C1 |
C3 |
H7 |
116.804 |
|
C1 |
C3 |
H9 |
119.789 |
|
C1 |
C4 |
H8 |
116.804 |
|
C1 |
C4 |
H10 |
119.789 |
|
C2 |
C1 |
H5 |
131.796 |
|
C2 |
C3 |
H7 |
116.804 |
|
C2 |
C3 |
H9 |
119.789 |
|
C2 |
C4 |
H8 |
116.804 |
|
C2 |
C4 |
H10 |
119.789 |
|
C3 |
C1 |
H5 |
130.549 |
|
C3 |
C2 |
H6 |
130.549 |
|
C4 |
C1 |
H5 |
130.549 |
|
C4 |
C2 |
H6 |
130.549 |
|
H7 |
C3 |
H9 |
114.023 |
|
H8 |
C4 |
H10 |
114.023 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.