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	hartrees
Energy at 0K	-232.399684
Energy at 298.15K	-232.409296
Nuclear repulsion energy	182.204299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3535	6.02
2	A	3167	3045	114.81
3	A	3147	3026	8.54
4	A	3127	3006	6.17
5	A	3088	2969	34.78
6	A	3067	2949	27.14
7	A	1525	1466	7.14
8	A	1507	1449	7.87
9	A	1418	1363	32.22
10	A	1322	1271	1.20
11	A	1275	1225	30.75
12	A	1216	1169	0.57
13	A	1119	1075	81.41
14	A	1081	1039	80.92
15	A	965	927	16.52
16	A	902	867	5.96
17	A	765	735	11.05
18	A	619	595	5.49
19	A	439	422	4.54
20	A	158	152	2.20
21	A	3143	3021	33.03
22	A	3063	2944	54.28
23	A	1496	1438	8.48
24	A	1302	1251	0.02
25	A	1276	1227	0.77
26	A	1247	1198	0.44
27	A	1199	1152	0.13
28	A	1051	1010	15.60
29	A	952	915	11.38
30	A	934	898	2.93
31	A	800	769	2.16
32	A	386	371	76.90
33	A	313	301	79.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	0.668	0.000
C2	0.136	-0.445	1.099
C3	0.136	-0.445	-1.099
C4	0.630	-1.450	0.000
O5	-0.897	1.682	0.000
H6	1.068	1.240	0.000
H7	0.768	-0.287	1.978
H8	-0.885	-0.678	1.430
H9	0.768	-0.287	-1.978
H10	-0.885	-0.678	-1.430
H11	1.720	-1.558	0.000
H12	0.177	-2.446	0.000
H13	-1.785	1.266	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5638	1.5638	2.1753	1.4477	1.0935	2.2856	2.2138	2.2856	2.2138	2.7322	3.1145	2.0117
C2	1.5638		2.1970	1.5690	2.6074	2.2170	1.0940	1.0985	3.1444	2.7371	2.2260	2.2833	2.7970
C3	1.5638	2.1970		1.5690	2.6074	2.2170	3.1444	2.7371	1.0940	1.0985	2.2260	2.2833	2.7970
C4	2.1753	1.5690	1.5690		3.4850	2.7262	2.2984	2.2217	2.2984	2.2217	1.0954	1.0937	3.6345
O5	1.4477	2.6074	2.6074	3.4850		2.0141	3.2501	2.7602	3.2501	2.7602	4.1652	4.2658	0.9804
H6	1.0935	2.2170	2.2170	2.7262	2.0141		2.5171	3.0888	2.5171	3.0888	2.8734	3.7924	2.8528
H7	2.2856	1.0940	3.1444	2.2984	3.2501	2.5171		1.7842	3.9555	3.8077	2.5363	2.9865	3.5834
H8	2.2138	1.0985	2.7371	2.2217	2.7602	3.0888	1.7842		3.8077	2.8606	3.0991	2.5096	2.5762
H9	2.2856	3.1444	1.0940	2.2984	3.2501	2.5171	3.9555	3.8077		1.7842	2.5363	2.9865	3.5834
H10	2.2138	2.7371	1.0985	2.2217	2.7602	3.0888	3.8077	2.8606	1.7842		3.0991	2.5096	2.5762
H11	2.7322	2.2260	2.2260	1.0954	4.1652	2.8734	2.5363	3.0991	2.5363	3.0991		1.7799	4.5010
H12	3.1145	2.2833	2.2833	1.0937	4.2658	3.7924	2.9865	2.5096	2.9865	2.5096	1.7799		4.1988
H13	2.0117	2.7970	2.7970	3.6345	0.9804	2.8528	3.5834	2.5762	3.5834	2.5762	4.5010	4.1988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.955	C1	C2	H7	117.531
C1	C2	H8	111.317	C1	C3	C4	87.955
C1	C3	H9	117.531	C1	C3	H10	111.317
C1	O5	H13	110.415	C2	C1	C3	89.252
C2	C1	O5	119.905	C2	C1	H6	111.864
C2	C4	C3	88.875	C2	C4	H11	112.101
C2	C4	H12	116.951	C3	C1	O5	119.905
C3	C1	H6	111.864	C3	C4	H11	112.101
C3	C4	H12	116.951	C4	C2	H7	118.235
C4	C2	H8	111.569	C4	C3	H9	118.235
C4	C3	H10	111.569	O5	C1	H6	103.981
H7	C2	H8	108.932	H9	C3	H10	108.932
H11	C4	H12	108.800

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/SDD

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	-0.022
2	C	-0.431
3	C	-0.431
4	C	-0.396
5	O	-0.475
6	H	0.211
7	H	0.219
8	H	0.185
9	H	0.219
10	H	0.185
11	H	0.200
12	H	0.208
13	H	0.328

	x	y	z	Total
	-0.244	-2.123	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	6.295	-0.477	0.000
y	-0.477	6.627	0.000
z	0.000	0.000	6.294

<r²>	113.099
(<r²>)^1/2	10.635

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)