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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1108 |
0.6629 |
0.0000 |
|
0.5527 |
0.0000 |
0.3824 |
| C2 |
0.1108 |
-0.4530 |
1.0848 |
|
-0.4571 |
1.0848 |
-0.0926 |
| C3 |
0.1108 |
-0.4530 |
-1.0848 |
|
-0.4571 |
-1.0848 |
-0.0926 |
| C4 |
0.6716 |
-1.4143 |
0.0000 |
|
-1.5656 |
0.0000 |
0.0057 |
| O5 |
-0.8701 |
1.6794 |
0.0000 |
|
1.8900 |
0.0000 |
-0.0725 |
| H6 |
1.0785 |
1.1946 |
0.0000 |
|
0.6219 |
0.0000 |
1.4844 |
| H7 |
0.6840 |
-0.2904 |
2.0126 |
|
-0.5539 |
2.0126 |
0.4953 |
| H8 |
-0.9277 |
-0.7247 |
1.3523 |
|
-0.2609 |
1.3523 |
-1.1480 |
| H9 |
0.6840 |
-0.2904 |
-2.0126 |
|
-0.5539 |
-2.0126 |
0.4953 |
| H10 |
-0.9277 |
-0.7247 |
-1.3523 |
|
-0.2609 |
-1.3523 |
-1.1480 |
| H11 |
1.7744 |
-1.4261 |
0.0000 |
|
-2.0457 |
0.0000 |
0.9986 |
| H12 |
0.3099 |
-2.4546 |
0.0000 |
|
-2.3531 |
0.0000 |
-0.7644 |
| H13 |
-1.7380 |
1.2253 |
0.0000 |
|
1.8485 |
0.0000 |
-1.0511 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5563 |
1.5563 |
2.1516 |
1.4126 |
1.1042 |
2.2995 |
2.1984 |
2.2995 |
2.1984 |
2.6705 |
3.1239 |
1.9324 |
| C2 |
1.5563 |
| 2.1695 |
1.5541 |
2.5858 |
2.1973 |
1.1027 |
1.1063 |
3.1541 |
2.6630 |
2.2116 |
2.2853 |
2.7224 |
| C3 |
1.5563 |
2.1695 |
|
1.5541 |
2.5858 |
2.1973 |
3.1541 |
2.6630 |
1.1027 |
1.1063 |
2.2116 |
2.2853 |
2.7224 |
| C4 |
2.1516 |
1.5541 |
1.5541 |
| 3.4566 |
2.6404 |
2.3051 |
2.2050 |
2.3051 |
2.2050 |
1.1029 |
1.1014 |
3.5739 |
| O5 |
1.4126 |
2.5858 |
2.5858 |
3.4566 |
| 2.0081 |
3.2165 |
2.7590 |
3.2165 |
2.7590 |
4.0789 |
4.2992 |
0.9795 |
| H6 |
1.1042 |
2.1973 |
2.1973 |
2.6404 |
2.0081 |
| 2.5321 |
3.0883 |
2.5321 |
3.0883 |
2.7115 |
3.7293 |
2.8167 |
| H7 |
2.2995 |
1.1027 |
3.1541 |
2.3051 |
3.2165 |
2.5321 |
| 1.7951 |
4.0251 |
3.7561 |
2.5552 |
2.9790 |
3.4948 |
| H8 |
2.1984 |
1.1063 |
2.6630 |
2.2050 |
2.7590 |
3.0883 |
1.7951 |
| 3.7561 |
2.7046 |
3.1020 |
2.5206 |
2.5075 |
| H9 |
2.2995 |
3.1541 |
1.1027 |
2.3051 |
3.2165 |
2.5321 |
4.0251 |
3.7561 |
| 1.7951 |
2.5552 |
2.9790 |
3.4948 |
| H10 |
2.1984 |
2.6630 |
1.1063 |
2.2050 |
2.7590 |
3.0883 |
3.7561 |
2.7046 |
1.7951 |
| 3.1020 |
2.5206 |
2.5075 |
| H11 |
2.6705 |
2.2116 |
2.2116 |
1.1029 |
4.0789 |
2.7115 |
2.5552 |
3.1020 |
2.5552 |
3.1020 |
| 1.7896 |
4.4007 |
| H12 |
3.1239 |
2.2853 |
2.2853 |
1.1014 |
4.2992 |
3.7293 |
2.9790 |
2.5206 |
2.9790 |
2.5206 |
1.7896 |
| 4.2114 |
| H13 |
1.9324 |
2.7224 |
2.7224 |
3.5739 |
0.9795 |
2.8167 |
3.4948 |
2.5075 |
3.4948 |
2.5075 |
4.4007 |
4.2114 |
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Maximum atom distance is 4.4007Å
between atoms H11 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
87.536 |
|
C1 |
C3 |
C4 |
87.536 |
|
C2 |
C1 |
C3 |
88.375 |
|
C2 |
C1 |
O5 |
121.064 |
|
C2 |
C4 |
C3 |
88.534 |
|
C3 |
C1 |
O5 |
121.064 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
118.733 |
|
C1 |
C2 |
H8 |
110.161 |
|
C1 |
C3 |
H9 |
118.733 |
|
C1 |
C3 |
H10 |
110.161 |
|
C1 |
O5 |
H13 |
106.355 |
|
C2 |
C1 |
H6 |
110.198 |
|
C2 |
C4 |
H11 |
111.558 |
|
C2 |
C4 |
H12 |
117.758 |
|
C3 |
C1 |
H6 |
110.198 |
|
C3 |
C4 |
H11 |
111.558 |
|
C3 |
C4 |
H12 |
117.758 |
|
C4 |
C2 |
H7 |
119.403 |
|
C4 |
C2 |
H8 |
110.834 |
|
C4 |
C3 |
H9 |
119.403 |
|
C4 |
C3 |
H10 |
110.834 |
|
O5 |
C1 |
H6 |
105.196 |
|
H7 |
C2 |
H8 |
108.707 |
|
H9 |
C3 |
H10 |
108.707 |
|
H11 |
C4 |
H12 |
108.556 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.