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	hartrees
Energy at 0K	-232.425003
Energy at 298.15K	-232.434665
Nuclear repulsion energy	184.245135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3572	6.66
2	A	3133	3001	68.55
3	A	3115	2984	22.36
4	A	3085	2955	16.42
5	A	3078	2948	31.52
6	A	3053	2925	20.43
7	A	1540	1475	5.46
8	A	1517	1453	4.63
9	A	1455	1393	70.53
10	A	1351	1294	1.44
11	A	1280	1227	16.40
12	A	1229	1178	0.01
13	A	1151	1103	131.12
14	A	1096	1050	36.57
15	A	985	943	10.71
16	A	909	870	0.60
17	A	760	728	3.45
18	A	614	588	2.68
19	A	455	435	4.68
20	A	177	170	1.74
21	A	3114	2983	38.85
22	A	3047	2919	40.74
23	A	1503	1440	0.70
24	A	1312	1256	1.50
25	A	1268	1215	0.47
26	A	1257	1205	0.18
27	A	1199	1149	0.00
28	A	1046	1002	8.37
29	A	945	905	7.46
30	A	924	885	0.08
31	A	793	760	0.70
32	A	398	382	53.29
33	A	311	298	65.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.665	0.000
C2	0.117	-0.446	1.085
C3	0.117	-0.446	-1.085
C4	0.652	-1.421	0.000
O5	-0.870	1.668	0.000
H6	1.073	1.200	0.000
H7	0.707	-0.286	1.993
H8	-0.911	-0.702	1.373
H9	0.707	-0.286	-1.993
H10	-0.911	-0.702	-1.373
H11	1.746	-1.468	0.000
H12	0.260	-2.441	0.000
H13	-1.734	1.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5525	1.5525	2.1530	1.4078	1.0951	2.2856	2.1931	2.2856	2.1931	2.6836	3.1096	1.9349
C2	1.5525		2.1692	1.5532	2.5733	2.1905	1.0946	1.0979	3.1377	2.6765	2.2075	2.2756	2.7209
C3	1.5525	2.1692		1.5532	2.5733	2.1905	3.1377	2.6765	1.0946	1.0979	2.2075	2.2756	2.7209
C4	2.1530	1.5532	1.5532		3.4437	2.6542	2.2942	2.2013	2.2942	2.2013	1.0947	1.0935	3.5643
O5	1.4078	2.5733	2.5733	3.4437		1.9985	3.2059	2.7393	3.2059	2.7393	4.0842	4.2623	0.9704
H6	1.0951	2.1905	2.1905	2.6542	1.9985		2.5129	3.0717	2.5129	3.0717	2.7517	3.7310	2.8071
H7	2.2856	1.0946	3.1377	2.2942	3.2059	2.5129		1.7810	3.9863	3.7579	2.5397	2.9695	3.4955
H8	2.1931	1.0979	2.6765	2.2013	2.7393	3.0717	1.7810		3.7579	2.7468	3.0872	2.5067	2.5066
H9	2.2856	3.1377	1.0946	2.2942	3.2059	2.5129	3.9863	3.7579		1.7810	2.5397	2.9695	3.4955
H10	2.1931	2.6765	1.0979	2.2013	2.7393	3.0717	3.7579	2.7468	1.7810		3.0872	2.5067	2.5066
H11	2.6836	2.2075	2.2075	1.0947	4.0842	2.7517	2.5397	3.0872	2.5397	3.0872		1.7763	4.4016
H12	3.1096	2.2756	2.2756	1.0935	4.2623	3.7310	2.9695	2.5067	2.9695	2.5067	1.7763		4.1752
H13	1.9349	2.7209	2.7209	3.5643	0.9704	2.8071	3.4955	2.5066	3.4955	2.5066	4.4016	4.1752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.775	C1	C2	H7	118.375
C1	C2	H8	110.503	C1	C3	C4	87.775
C1	C3	H9	118.375	C1	C3	H10	110.503
C1	O5	H13	107.474	C2	C1	C3	88.630
C2	C1	O5	120.665	C2	C1	H6	110.463
C2	C4	C3	88.583	C2	C4	H11	111.790
C2	C4	H12	117.533	C3	C1	O5	120.665
C3	C1	H6	110.463	C3	C4	H11	111.790
C3	C4	H12	117.533	C4	C2	H7	119.077
C4	C2	H8	111.101	C4	C3	H9	119.077
C4	C3	H10	111.101	O5	C1	H6	105.288
H7	C2	H8	108.646	H9	C3	H10	108.646
H11	C4	H12	108.537

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYPultrafine/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	0.151
2	C	-0.297
3	C	-0.297
4	C	-0.284
5	O	-0.616
6	H	0.137
7	H	0.143
8	H	0.127
9	H	0.143
10	H	0.127
11	H	0.144
12	H	0.141
13	H	0.381

	x	y	z	Total
	-0.349	-1.563	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	6.575	-0.322	0.000
y	-0.322	6.515	0.000
z	0.000	0.000	6.348

<r²>	116.151
(<r²>)^1/2	10.777

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)