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	hartrees
Energy at 0K	-232.213422
Energy at 298.15K	-232.222836
Nuclear repulsion energy	185.753736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3671	13.12
2	A	3062	3040	46.04
3	A	3046	3025	7.95
4	A	3028	3008	14.64
5	A	3004	2983	28.00
6	A	2997	2976	34.64
7	A	2980	2959	50.51
8	A	2922	2902	80.27
9	A	1445	1435	2.89
10	A	1419	1409	1.64
11	A	1405	1395	4.66
12	A	1359	1349	5.71
13	A	1280	1271	35.65
14	A	1235	1226	5.31
15	A	1223	1215	4.32
16	A	1208	1200	2.23
17	A	1201	1192	14.70
18	A	1186	1177	19.76
19	A	1130	1122	14.29
20	A	1114	1107	9.57
21	A	1030	1023	14.88
22	A	1003	996	27.86
23	A	927	921	0.96
24	A	916	910	23.94
25	A	897	891	4.43
26	A	860	854	8.62
27	A	808	802	4.06
28	A	723	718	0.37
29	A	657	652	1.83
30	A	392	389	10.60
31	A	377	375	10.51
32	A	289	287	100.03
33	A	113	112	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-1.172	0.005	-1.581
H2	-2.416	0.025	-0.303
C3	-1.336	0.013	-0.497
H4	-0.950	1.471	1.128
H5	-0.121	1.943	-0.384
C6	-0.474	1.091	0.213
H7	1.008	-0.006	1.547
C8	0.581	-0.008	0.529
H9	-0.974	-1.442	1.138
H10	-0.141	-1.931	-0.368
C11	-0.493	-1.075	0.222
H12	2.173	0.682	-0.368
O13	1.615	-0.109	-0.451

	H1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	O13
H1		1.7839	1.0966	3.0887	2.5096	2.2110	3.8138	2.7441	3.0868	2.5063	2.2091	3.6228	3.0102
H2	1.7839		1.0970	2.5071	2.9924	2.2748	3.8922	3.1107	2.5115	3.0009	2.2770	4.6363	4.0363
C3	1.0966	1.0970		2.2174	2.2844	1.5530	3.1110	2.1751	2.2186	2.2853	1.5532	3.5751	2.9546
H4	3.0887	2.5071	2.2174		1.7881	1.0992	2.4879	2.2114	2.9132	3.8031	2.7411	3.5514	3.4015
H5	2.5096	2.9924	2.2844	1.7881		1.0989	2.9670	2.2661	3.8090	3.8742	3.1015	2.6177	2.6888
C6	2.2110	2.2748	1.5530	1.0992	1.0989		2.2757	1.5560	2.7431	3.0951	2.1667	2.7403	2.4990
H7	3.8138	3.8922	3.1110	2.4879	2.9670	2.2757		1.1042	2.4825	2.9492	2.2707	2.3446	2.0917
C8	2.7441	3.1107	2.1751	2.2114	2.2661	1.5560	1.1042		2.2016	2.2413	1.5452	1.9532	1.4288
H9	3.0868	2.5115	2.2186	2.9132	3.8090	2.7431	2.4825	2.2016		1.7894	1.0981	4.0849	3.3184
H10	2.5063	3.0009	2.2853	3.8031	3.8742	3.0951	2.9492	2.2413	1.7894		1.0970	3.4903	2.5322
C11	2.2091	2.2770	1.5532	2.7411	3.1015	2.1667	2.2707	1.5452	1.0981	1.0970		3.2472	2.4152
H12	3.6228	4.6363	3.5751	3.5514	2.6177	2.7403	2.3446	1.9532	4.0849	3.4903	3.2472		0.9713
O13	3.0102	4.0363	2.9546	3.4015	2.6888	2.4990	2.0917	1.4288	3.3184	2.5322	2.4152	0.9713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.462	C1	C2	H7	74.179
C1	C2	H8	61.307	C1	C3	C4	134.702
C1	C3	H9	134.393	C1	C3	H10	88.360
C1	O5	H13	70.675	C2	C1	C3	35.599
C2	C1	O5	86.631	C2	C1	H6	68.461
C2	C4	C3	25.933	C2	C4	H11	51.188
C2	C4	H12	98.387	C3	C1	O5	65.500
C3	C1	H6	40.644	C3	C4	H11	34.502
C3	C4	H12	72.456	C4	C2	H7	38.635
C4	C2	H8	44.780	C4	C3	H9	82.102
C4	C3	H10	115.259	O5	C1	H6	25.944
H7	C2	H8	12.871	H9	C3	H10	46.790
H11	C4	H12	60.520

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/cc-pVTZ

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	H	0.078
2	H	0.082
3	C	-0.150
4	H	0.068
5	H	0.072
6	C	-0.157
7	H	0.053
8	C	0.062
9	H	0.076
10	H	0.077
11	C	-0.132
12	H	0.193
13	O	-0.321

	x	y	z	Total
	-0.126	1.109	0.805	1.376
CHELPG
AIM
ESP

	x	y	z
x	8.088	0.177	0.053
y	0.177	7.872	-0.014
z	0.053	-0.014	7.200

<r²>	110.664
(<r²>)^1/2	10.520

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)