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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 C4H8O (Cyclobutanol)
1A' C1
1910171554
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2 INChIKey=KTHXBEHDVMTNOH-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1121 |
0.6570 |
0.0000 |
|
0.0472 |
0.1017 |
0.6570 |
| C2 |
0.1121 |
-0.4436 |
1.0737 |
|
1.0212 |
-0.3501 |
-0.4436 |
| C3 |
0.1121 |
-0.4436 |
-1.0737 |
|
-0.9269 |
0.5535 |
-0.4436 |
| C4 |
0.6746 |
-1.3972 |
0.0000 |
|
0.2838 |
0.6120 |
-1.3972 |
| O5 |
-0.8770 |
1.6473 |
0.0000 |
|
-0.3690 |
-0.7956 |
1.6473 |
| H6 |
1.0612 |
1.1891 |
0.0000 |
|
0.4465 |
0.9627 |
1.1891 |
| H7 |
0.6808 |
-0.2782 |
1.9862 |
|
2.0883 |
-0.2182 |
-0.2782 |
| H8 |
-0.9102 |
-0.7154 |
1.3412 |
|
0.8337 |
-1.3901 |
-0.7154 |
| H9 |
0.6808 |
-0.2782 |
-1.9862 |
|
-1.5154 |
1.4533 |
-0.2782 |
| H10 |
-0.9102 |
-0.7154 |
-1.3412 |
|
-1.5997 |
-0.2614 |
-0.7154 |
| H11 |
1.7629 |
-1.4053 |
0.0000 |
|
0.7418 |
1.5992 |
-1.4053 |
| H12 |
0.3201 |
-2.4247 |
0.0000 |
|
0.1347 |
0.2904 |
-2.4247 |
| H13 |
-1.7349 |
1.2145 |
0.0000 |
|
-0.7300 |
-1.5738 |
1.2145 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5377 |
1.5377 |
2.1298 |
1.3997 |
1.0880 |
2.2678 |
2.1743 |
2.2678 |
2.1743 |
2.6416 |
3.0887 |
1.9293 |
| C2 |
1.5377 |
| 2.1475 |
1.5422 |
2.5502 |
2.1724 |
1.0878 |
1.0912 |
3.1168 |
2.6365 |
2.1915 |
2.2629 |
2.7044 |
| C3 |
1.5377 |
2.1475 |
|
1.5422 |
2.5502 |
2.1724 |
3.1168 |
2.6365 |
1.0878 |
1.0912 |
2.1915 |
2.2629 |
2.7044 |
| C4 |
2.1298 |
1.5422 |
1.5422 |
| 3.4171 |
2.6150 |
2.2798 |
2.1853 |
2.2798 |
2.1853 |
1.0884 |
1.0869 |
3.5534 |
| O5 |
1.3997 |
2.5502 |
2.5502 |
3.4171 |
| 1.9916 |
3.1748 |
2.7171 |
3.1748 |
2.7171 |
4.0358 |
4.2443 |
0.9608 |
| H6 |
1.0880 |
2.1724 |
2.1724 |
2.6150 |
1.9916 |
| 2.4986 |
3.0517 |
2.4986 |
3.0517 |
2.6877 |
3.6890 |
2.7961 |
| H7 |
2.2678 |
1.0878 |
3.1168 |
2.2798 |
3.1748 |
2.4986 |
| 1.7716 |
3.9725 |
3.7141 |
2.5272 |
2.9466 |
3.4653 |
| H8 |
2.1743 |
1.0912 |
2.6365 |
2.1853 |
2.7171 |
3.0517 |
1.7716 |
| 3.7141 |
2.6825 |
3.0693 |
2.4968 |
2.4907 |
| H9 |
2.2678 |
3.1168 |
1.0878 |
2.2798 |
3.1748 |
2.4986 |
3.9725 |
3.7141 |
| 1.7716 |
2.5272 |
2.9466 |
3.4653 |
| H10 |
2.1743 |
2.6365 |
1.0912 |
2.1853 |
2.7171 |
3.0517 |
3.7141 |
2.6825 |
1.7716 |
| 3.0693 |
2.4968 |
2.4907 |
| H11 |
2.6416 |
2.1915 |
2.1915 |
1.0884 |
4.0358 |
2.6877 |
2.5272 |
3.0693 |
2.5272 |
3.0693 |
| 1.7666 |
4.3701 |
| H12 |
3.0887 |
2.2629 |
2.2629 |
1.0869 |
4.2443 |
3.6890 |
2.9466 |
2.4968 |
2.9466 |
2.4968 |
1.7666 |
| 4.1793 |
| H13 |
1.9293 |
2.7044 |
2.7044 |
3.5534 |
0.9608 |
2.7961 |
3.4653 |
2.4907 |
3.4653 |
2.4907 |
4.3701 |
4.1793 |
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Maximum atom distance is 4.3701Å
between atoms H11 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
87.500 |
|
C1 |
C3 |
C4 |
87.500 |
|
C2 |
C1 |
C3 |
88.582 |
|
C2 |
C1 |
O5 |
120.427 |
|
C2 |
C4 |
C3 |
88.250 |
|
C3 |
C1 |
O5 |
120.427 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
118.482 |
|
C1 |
C2 |
H8 |
110.455 |
|
C1 |
C3 |
H9 |
118.482 |
|
C1 |
C3 |
H10 |
110.455 |
|
C1 |
O5 |
H13 |
108.197 |
|
C2 |
C1 |
H6 |
110.491 |
|
C2 |
C4 |
H11 |
111.673 |
|
C2 |
C4 |
H12 |
117.745 |
|
C3 |
C1 |
H6 |
110.491 |
|
C3 |
C4 |
H11 |
111.673 |
|
C3 |
C4 |
H12 |
117.745 |
|
C4 |
C2 |
H7 |
119.171 |
|
C4 |
C2 |
H8 |
111.000 |
|
C4 |
C3 |
H9 |
119.171 |
|
C4 |
C3 |
H10 |
111.000 |
|
O5 |
C1 |
H6 |
105.689 |
|
H7 |
C2 |
H8 |
108.785 |
|
H9 |
C3 |
H10 |
108.785 |
|
H11 |
C4 |
H12 |
108.605 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.