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	hartrees
Energy at 0K	-231.573086
Energy at 298.15K	-231.582991
HF Energy	-230.950244
Nuclear repulsion energy	185.728368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3928	3628	20.87
2	A	3256	3008	63.28
3	A	3240	2993	17.60
4	A	3212	2967	13.27
5	A	3196	2952	25.88
6	A	3173	2931	21.42
7	A	1617	1493	8.12
8	A	1587	1466	5.01
9	A	1527	1410	84.11
10	A	1416	1308	1.32
11	A	1357	1253	20.17
12	A	1288	1190	0.06
13	A	1233	1139	113.94
14	A	1151	1063	49.52
15	A	1044	965	9.70
16	A	966	892	2.50
17	A	805	744	4.44
18	A	643	594	2.82
19	A	484	447	5.34
20	A	201	186	2.12
21	A	3239	2992	33.71
22	A	3168	2926	34.04
23	A	1576	1456	1.70
24	A	1390	1284	1.15
25	A	1338	1236	0.82
26	A	1324	1223	0.24
27	A	1265	1168	0.00
28	A	1115	1030	11.77
29	A	999	923	5.49
30	A	983	908	0.15
31	A	835	771	0.60
32	A	412	380	45.19
33	A	320	295	89.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.657	0.000
C2	0.112	-0.444	1.074
C3	0.112	-0.444	-1.074
C4	0.675	-1.397	0.000
O5	-0.877	1.647	0.000
H6	1.061	1.189	0.000
H7	0.681	-0.278	1.986
H8	-0.910	-0.715	1.341
H9	0.681	-0.278	-1.986
H10	-0.910	-0.715	-1.341
H11	1.763	-1.405	0.000
H12	0.320	-2.425	0.000
H13	-1.735	1.215	0.000

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.500	C1	C2	H7	118.482
C1	C2	H8	110.455	C1	C3	C4	87.500
C1	C3	H9	118.482	C1	C3	H10	110.455
C1	O5	H13	108.197	C2	C1	C3	88.582
C2	C1	O5	120.427	C2	C1	H6	110.491
C2	C4	C3	88.250	C2	C4	H11	111.673
C2	C4	H12	117.745	C3	C1	O5	120.427
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

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)