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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1122 |
0.6599 |
0.0000 |
|
0.5472 |
0.0000 |
0.3855 |
| C2 |
0.1122 |
-0.4484 |
1.0800 |
|
-0.4530 |
1.0800 |
-0.0918 |
| C3 |
0.1122 |
-0.4484 |
-1.0800 |
|
-0.4530 |
-1.0800 |
-0.0918 |
| C4 |
0.6744 |
-1.4069 |
0.0000 |
|
-1.5602 |
0.0000 |
0.0027 |
| O5 |
-0.8765 |
1.6638 |
0.0000 |
|
1.8791 |
0.0000 |
-0.0744 |
| H6 |
1.0664 |
1.1931 |
0.0000 |
|
0.6175 |
0.0000 |
1.4763 |
| H7 |
0.6826 |
-0.2837 |
1.9973 |
|
-0.5501 |
1.9973 |
0.4938 |
| H8 |
-0.9158 |
-0.7191 |
1.3465 |
|
-0.2545 |
1.3465 |
-1.1363 |
| H9 |
0.6826 |
-0.2837 |
-1.9973 |
|
-0.5501 |
-1.9973 |
0.4938 |
| H10 |
-0.9158 |
-0.7191 |
-1.3465 |
|
-0.2545 |
-1.3465 |
-1.1363 |
| H11 |
1.7672 |
-1.4163 |
0.0000 |
|
-2.0393 |
0.0000 |
0.9849 |
| H12 |
0.3162 |
-2.4381 |
0.0000 |
|
-2.3365 |
0.0000 |
-0.7648 |
| H13 |
-1.7381 |
1.2188 |
0.0000 |
|
1.8486 |
0.0000 |
-1.0437 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5475 |
1.5475 |
2.1419 |
1.4090 |
1.0931 |
2.2814 |
2.1844 |
2.2814 |
2.1844 |
2.6551 |
3.1047 |
1.9329 |
| C2 |
1.5475 |
| 2.1600 |
1.5496 |
2.5701 |
2.1844 |
1.0926 |
1.0960 |
3.1340 |
2.6492 |
2.2005 |
2.2731 |
2.7147 |
| C3 |
1.5475 |
2.1600 |
|
1.5496 |
2.5701 |
2.1844 |
3.1340 |
2.6492 |
1.0926 |
1.0960 |
2.2005 |
2.2731 |
2.7147 |
| C4 |
2.1419 |
1.5496 |
1.5496 |
| 3.4401 |
2.6294 |
2.2914 |
2.1943 |
2.2914 |
2.1943 |
1.0929 |
1.0916 |
3.5657 |
| O5 |
1.4090 |
2.5701 |
2.5701 |
3.4401 |
| 1.9991 |
3.1958 |
2.7373 |
3.1958 |
2.7373 |
4.0591 |
4.2717 |
0.9697 |
| H6 |
1.0931 |
2.1844 |
2.1844 |
2.6294 |
1.9991 |
| 2.5135 |
3.0658 |
2.5135 |
3.0658 |
2.7018 |
3.7079 |
2.8046 |
| H7 |
2.2814 |
1.0926 |
3.1340 |
2.2914 |
3.1958 |
2.5135 |
| 1.7799 |
3.9946 |
3.7317 |
2.5393 |
2.9605 |
3.4795 |
| H8 |
2.1844 |
1.0960 |
2.6492 |
2.1943 |
2.7373 |
3.0658 |
1.7799 |
| 3.7317 |
2.6930 |
3.0819 |
2.5071 |
2.4989 |
| H9 |
2.2814 |
3.1340 |
1.0926 |
2.2914 |
3.1958 |
2.5135 |
3.9946 |
3.7317 |
| 1.7799 |
2.5393 |
2.9605 |
3.4795 |
| H10 |
2.1844 |
2.6492 |
1.0960 |
2.1943 |
2.7373 |
3.0658 |
3.7317 |
2.6930 |
1.7799 |
| 3.0819 |
2.5071 |
2.4989 |
| H11 |
2.6551 |
2.2005 |
2.2005 |
1.0929 |
4.0591 |
2.7018 |
2.5393 |
3.0819 |
2.5393 |
3.0819 |
| 1.7747 |
4.3853 |
| H12 |
3.1047 |
2.2731 |
2.2731 |
1.0916 |
4.2717 |
3.7079 |
2.9605 |
2.5071 |
2.9605 |
2.5071 |
1.7747 |
| 4.1944 |
| H13 |
1.9329 |
2.7147 |
2.7147 |
3.5657 |
0.9697 |
2.8046 |
3.4795 |
2.4989 |
3.4795 |
2.4989 |
4.3853 |
4.1944 |
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Maximum atom distance is 4.3853Å
between atoms H11 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
87.512 |
|
C1 |
C3 |
C4 |
87.512 |
|
C2 |
C1 |
C3 |
88.520 |
|
C2 |
C1 |
O5 |
120.681 |
|
C2 |
C4 |
C3 |
88.368 |
|
C3 |
C1 |
O5 |
120.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
118.555 |
|
C1 |
C2 |
H8 |
110.279 |
|
C1 |
C3 |
H9 |
118.555 |
|
C1 |
C3 |
H10 |
110.279 |
|
C1 |
O5 |
H13 |
107.248 |
|
C2 |
C1 |
H6 |
110.448 |
|
C2 |
C4 |
H11 |
111.596 |
|
C2 |
C4 |
H12 |
117.727 |
|
C3 |
C1 |
H6 |
110.448 |
|
C3 |
C4 |
H11 |
111.596 |
|
C3 |
C4 |
H12 |
117.727 |
|
C4 |
C2 |
H7 |
119.270 |
|
C4 |
C2 |
H8 |
110.912 |
|
C4 |
C3 |
H9 |
119.270 |
|
C4 |
C3 |
H10 |
110.912 |
|
O5 |
C1 |
H6 |
105.368 |
|
H7 |
C2 |
H8 |
108.832 |
|
H9 |
C3 |
H10 |
108.832 |
|
H11 |
C4 |
H12 |
108.667 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.