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	hartrees
Energy at 0K	-231.836663
Energy at 298.15K	-231.846510
HF Energy	-230.996208
Nuclear repulsion energy	185.191572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3629	14.57
2	A	3184	3016	51.10
3	A	3165	2998	22.23
4	A	3134	2968	11.25
5	A	3115	2950	26.19
6	A	3090	2927	16.78
7	A	1554	1472	9.92
8	A	1528	1447	8.76
9	A	1468	1390	64.97
10	A	1372	1300	3.15
11	A	1283	1215	43.25
12	A	1240	1174	0.18
13	A	1184	1121	101.83
14	A	1114	1055	56.99
15	A	1012	959	11.03
16	A	930	880	2.16
17	A	774	733	4.21
18	A	616	583	2.95
19	A	473	448	5.31
20	A	212	200	2.43
21	A	3164	2997	31.46
22	A	3087	2924	35.50
23	A	1513	1433	3.81
24	A	1319	1250	0.05
25	A	1269	1202	0.97
26	A	1260	1193	0.04
27	A	1200	1136	0.12
28	A	1070	1013	12.10
29	A	961	910	6.64
30	A	945	895	0.01
31	A	806	763	1.03
32	A	419	397	79.19
33	A	334	316	55.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	0.655	0.000
C2	0.104	-0.452	1.075
C3	0.104	-0.452	-1.075
C4	0.704	-1.388	0.000
O5	-0.880	1.656	0.000
H6	1.060	1.184	0.000
H7	0.650	-0.280	2.006
H8	-0.926	-0.746	1.311
H9	0.650	-0.280	-2.006
H10	-0.926	-0.746	-1.311
H11	1.795	-1.346	0.000
H12	0.389	-2.433	0.000
H13	-1.737	1.218	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5433	1.5433	2.1295	1.4036	1.0935	2.2791	2.1768	2.2791	2.1768	2.6204	3.1011	1.9244
C2	1.5433		2.1510	1.5471	2.5627	2.1793	1.0922	1.0958	3.1338	2.6152	2.1951	2.2722	2.7076
C3	1.5433	2.1510		1.5471	2.5627	2.1793	3.1338	2.6152	1.0922	1.0958	2.1951	2.2722	2.7076
C4	2.1295	1.5471	1.5471		3.4316	2.5972	2.2922	2.1875	2.2922	2.1875	1.0924	1.0911	3.5704
O5	1.4036	2.5627	2.5627	3.4316		1.9973	3.1796	2.7361	3.1796	2.7361	4.0214	4.2812	0.9616
H6	1.0935	2.1793	2.1793	2.5972	1.9973		2.5168	3.0637	2.5168	3.0637	2.6352	3.6792	2.7972
H7	2.2791	1.0922	3.1338	2.2922	3.1796	2.5168		1.7837	4.0112	3.7008	2.5441	2.9542	3.4583
H8	2.1768	1.0958	2.6152	2.1875	2.7361	3.0637	1.7837		3.7008	2.6213	3.0792	2.5085	2.4962
H9	2.2791	3.1338	1.0922	2.2922	3.1796	2.5168	4.0112	3.7008		1.7837	2.5441	2.9542	3.4583
H10	2.1768	2.6152	1.0958	2.1875	2.7361	3.0637	3.7008	2.6213	1.7837		3.0792	2.5085	2.4962
H11	2.6204	2.1951	2.1951	1.0924	4.0214	2.6352	2.5441	3.0792	2.5441	3.0792		1.7774	4.3646
H12	3.1011	2.2722	2.2722	1.0911	4.2812	3.6792	2.9542	2.5085	2.9542	2.5085	1.7774		4.2245
H13	1.9244	2.7076	2.7076	3.5704	0.9616	2.7972	3.4583	2.4962	3.4583	2.4962	4.3646	4.2245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.113	C1	C2	H7	118.711
C1	C2	H8	109.987	C1	C3	C4	87.113
C1	C3	H9	118.711	C1	C3	H10	109.987
C1	O5	H13	107.432	C2	C1	C3	88.357
C2	C1	O5	120.756	C2	C1	H6	110.318
C2	C4	C3	88.078	C2	C4	H11	111.364
C2	C4	H12	117.877	C3	C1	O5	120.756
C3	C1	H6	110.318	C3	C4	H11	111.364
C3	C4	H12	117.877	C4	C2	H7	119.570
C4	C2	H8	110.559	C4	C3	H9	119.570
C4	C3	H10	110.559	O5	C1	H6	105.559
H7	C2	H8	109.213	H9	C3	H10	109.213
H11	C4	H12	108.979

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)