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	hartrees
Energy at 0K	-232.177937
Energy at 298.15K	-232.187518
Nuclear repulsion energy	183.808716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3603	3.33
2	A	3054	3022	70.97
3	A	3035	3003	26.74
4	A	3000	2969	17.42
5	A	2997	2966	33.20
6	A	2970	2939	21.26
7	A	1474	1458	9.11
8	A	1451	1436	8.76
9	A	1404	1389	60.37
10	A	1309	1296	2.88
11	A	1220	1207	32.85
12	A	1184	1171	0.75
13	A	1111	1099	126.10
14	A	1059	1048	38.66
15	A	965	955	12.84
16	A	883	874	0.67
17	A	735	727	3.76
18	A	591	585	2.90
19	A	443	439	5.14
20	A	177	175	1.89
21	A	3033	3002	45.88
22	A	2966	2935	47.66
23	A	1434	1419	2.89
24	A	1251	1238	0.10
25	A	1211	1198	0.62
26	A	1204	1191	0.00
27	A	1145	1133	0.11
28	A	1012	1002	8.85
29	A	918	909	7.55
30	A	901	892	0.82
31	A	766	758	1.09
32	A	405	401	75.14
33	A	314	310	47.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.663	0.000
C2	0.113	-0.451	1.085
C3	0.113	-0.451	-1.085
C4	0.665	-1.417	0.000
O5	-0.870	1.676	0.000
H6	1.076	1.200	0.000
H7	0.691	-0.289	2.007
H8	-0.923	-0.716	1.359
H9	0.691	-0.289	-2.007
H10	-0.923	-0.716	-1.359
H11	1.765	-1.443	0.000
H12	0.292	-2.451	0.000
H13	-1.739	1.236	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5551	1.5551	2.1522	1.4121	1.1023	2.2952	2.1966	2.2952	2.1966	2.6764	3.1195	1.9390
C2	1.5551		2.1695	1.5537	2.5827	2.1976	1.1003	1.1043	3.1495	2.6680	2.2108	2.2823	2.7301
C3	1.5551	2.1695		1.5537	2.5827	2.1976	3.1495	2.6680	1.1003	1.1043	2.2108	2.2823	2.7301
C4	2.1522	1.5537	1.5537		3.4534	2.6492	2.3028	2.2043	2.3028	2.2043	1.1006	1.0991	3.5799
O5	1.4121	2.5827	2.5827	3.4534		2.0039	3.2136	2.7524	3.2136	2.7524	4.0833	4.2881	0.9742
H6	1.1023	2.1976	2.1976	2.6492	2.0039		2.5284	3.0848	2.5284	3.0848	2.7310	3.7343	2.8155
H7	2.2952	1.1003	3.1495	2.3028	3.2136	2.5284		1.7907	4.0142	3.7578	2.5523	2.9773	3.5010
H8	2.1966	1.1043	2.6680	2.2043	2.7524	3.0848	1.7907		3.7578	2.7189	3.0983	2.5167	2.5149
H9	2.2952	3.1495	1.1003	2.3028	3.2136	2.5284	4.0142	3.7578		1.7907	2.5523	2.9773	3.5010
H10	2.1966	2.6680	1.1043	2.2043	2.7524	3.0848	3.7578	2.7189	1.7907		3.0983	2.5167	2.5149
H11	2.6764	2.2108	2.2108	1.1006	4.0833	2.7310	2.5523	3.0983	2.5523	3.0983		1.7850	4.4105
H12	3.1195	2.2823	2.2823	1.0991	4.2881	3.7343	2.9773	2.5167	2.9773	2.5167	1.7850		4.2093
H13	1.9390	2.7301	2.7301	3.5799	0.9742	2.8155	3.5010	2.5149	3.5010	2.5149	4.4105	4.2093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.623	C1	C2	H7	118.619
C1	C2	H8	110.218	C1	C3	C4	87.623
C1	C3	H9	118.619	C1	C3	H10	110.218
C1	O5	H13	107.259	C2	C1	C3	88.463
C2	C1	O5	120.937	C2	C1	H6	110.417
C2	C4	C3	88.565	C2	C4	H11	111.664
C2	C4	H12	117.693	C3	C1	O5	120.937
C3	C1	H6	110.417	C3	C4	H11	111.664
C3	C4	H12	117.693	C4	C2	H7	119.400
C4	C2	H8	110.927	C4	C3	H9	119.400
C4	C3	H10	110.927	O5	C1	H6	105.018
H7	C2	H8	108.629	H9	C3	H10	108.629
H11	C4	H12	108.480

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.007
2	C	-0.437
3	C	-0.437
4	C	-0.431
5	O	-0.513
6	H	0.210
7	H	0.214
8	H	0.198
9	H	0.214
10	H	0.198
11	H	0.219
12	H	0.214
13	H	0.359

	x	y	z	Total
	-0.391	-1.501	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	7.183	-0.426	0.000
y	-0.426	7.306	0.000
z	0.000	0.000	7.226

<r²>	117.006
(<r²>)^1/2	10.817

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)