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	hartrees
Energy at 0K	-232.139378
Energy at 298.15K	-232.148957
Nuclear repulsion energy	183.768589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3636	4.54
2	A	3074	3032	49.01
3	A	3055	3014	20.77
4	A	3014	2973	28.12
5	A	3007	2966	24.92
6	A	2987	2946	14.22
7	A	1473	1453	6.34
8	A	1450	1431	6.19
9	A	1396	1377	65.27
10	A	1307	1289	0.83
11	A	1227	1210	20.67
12	A	1184	1167	0.10
13	A	1119	1104	115.92
14	A	1053	1038	45.21
15	A	968	955	12.13
16	A	886	874	0.73
17	A	738	728	2.97
18	A	590	581	2.51
19	A	446	440	4.12
20	A	182	180	1.66
21	A	3056	3014	35.22
22	A	2983	2943	39.12
23	A	1433	1414	0.86
24	A	1252	1235	0.67
25	A	1211	1195	0.67
26	A	1205	1189	0.02
27	A	1149	1134	0.00
28	A	1012	998	8.23
29	A	919	906	4.65
30	A	904	891	2.29
31	A	765	755	1.25
32	A	400	394	61.62
33	A	313	308	46.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.663	0.000
C2	0.110	-0.453	1.084
C3	0.110	-0.453	-1.084
C4	0.674	-1.413	0.000
O5	-0.871	1.678	0.000
H6	1.080	1.191	0.000
H7	0.680	-0.291	2.013
H8	-0.928	-0.726	1.349
H9	0.680	-0.291	-2.013
H10	-0.928	-0.726	-1.349
H11	1.775	-1.421	0.000
H12	0.316	-2.454	0.000
H13	-1.735	1.226	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5562	1.5562	2.1509	1.4118	1.1041	2.2993	2.1967	2.2993	2.1967	2.6672	3.1234	1.9294
C2	1.5562		2.1688	1.5537	2.5849	2.1955	1.1015	1.1053	3.1535	2.6594	2.2101	2.2847	2.7204
C3	1.5562	2.1688		1.5537	2.5849	2.1955	3.1535	2.6594	1.1015	1.1053	2.2101	2.2847	2.7204
C4	2.1509	1.5537	1.5537		3.4554	2.6357	2.3043	2.2035	2.3043	2.2035	1.1019	1.1003	3.5728
O5	1.4118	2.5849	2.5849	3.4554		2.0103	3.2150	2.7573	3.2150	2.7573	4.0749	4.2991	0.9758
H6	1.1041	2.1955	2.1955	2.6357	2.0103		2.5316	3.0862	2.5316	3.0862	2.7030	3.7240	2.8151
H7	2.2993	1.1015	3.1535	2.3043	3.2150	2.5316		1.7932	4.0257	3.7518	2.5547	2.9766	3.4911
H8	2.1967	1.1053	2.6594	2.2035	2.7573	3.0862	1.7932		3.7518	2.6978	3.0999	2.5205	2.5061
H9	2.2993	3.1535	1.1015	2.3043	3.2150	2.5316	4.0257	3.7518		1.7932	2.5547	2.9766	3.4911
H10	2.1967	2.6594	1.1053	2.2035	2.7573	3.0862	3.7518	2.6978	1.7932		3.0999	2.5205	2.5061
H11	2.6672	2.2101	2.2101	1.1019	4.0749	2.7030	2.5547	3.0999	2.5547	3.0999		1.7877	4.3963
H12	3.1234	2.2847	2.2847	1.1003	4.2991	3.7240	2.9766	2.5205	2.9766	2.5205	1.7877		4.2128
H13	1.9294	2.7204	2.7204	3.5728	0.9758	2.8151	3.4911	2.5061	3.4911	2.5061	4.3963	4.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.516	C1	C2	H7	118.807
C1	C2	H8	110.099	C1	C3	C4	87.516
C1	C3	H9	118.807	C1	C3	H10	110.099
C1	O5	H13	106.384	C2	C1	C3	88.346
C2	C1	O5	121.052	C2	C1	H6	110.077
C2	C4	C3	88.522	C2	C4	H11	111.522
C2	C4	H12	117.809	C3	C1	O5	121.052
C3	C1	H6	110.077	C3	C4	H11	111.522
C3	C4	H12	117.809	C4	C2	H7	119.443
C4	C2	H8	110.804	C4	C3	H9	119.443
C4	C3	H10	110.804	O5	C1	H6	105.419
H7	C2	H8	108.697	H9	C3	H10	108.697
H11	C4	H12	108.537

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.133
2	C	-0.241
3	C	-0.241
4	C	-0.236
5	O	-0.503
6	H	0.115
7	H	0.115
8	H	0.105
9	H	0.115
10	H	0.105
11	H	0.123
12	H	0.114
13	H	0.293

	x	y	z	Total
	-0.379	-1.464	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	6.845	-0.374	0.000
y	-0.374	6.825	0.000
z	0.000	0.000	6.629

<r²>	116.557
(<r²>)^1/2	10.796

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)