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	hartrees
Energy at 0K	-230.981821
Energy at 298.15K	-230.991782
Nuclear repulsion energy	186.004061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4171	3777	34.07
2	A	3262	2954	95.85
3	A	3245	2938	21.16
4	A	3216	2912	15.91
5	A	3203	2900	31.95
6	A	3181	2881	29.54
7	A	1642	1487	10.10
8	A	1609	1457	3.15
9	A	1564	1417	89.62
10	A	1445	1309	0.78
11	A	1393	1261	13.17
12	A	1317	1192	0.11
13	A	1257	1138	146.77
14	A	1178	1067	27.92
15	A	1046	947	7.99
16	A	974	882	1.08
17	A	809	733	4.52
18	A	657	595	3.08
19	A	489	443	4.46
20	A	192	174	1.61
21	A	3241	2935	46.21
22	A	3176	2876	49.77
23	A	1600	1449	0.60
24	A	1425	1291	2.36
25	A	1374	1244	0.27
26	A	1360	1232	0.33
27	A	1298	1175	0.02
28	A	1130	1023	10.20
29	A	1012	917	5.44
30	A	980	888	0.26
31	A	844	764	0.26
32	A	420	380	30.73
33	A	311	281	89.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.663	0.000
C2	0.114	-0.439	1.077
C3	0.114	-0.439	-1.077
C4	0.657	-1.407	0.000
O5	-0.868	1.641	0.000
H6	1.061	1.189	0.000
H7	0.695	-0.279	1.977
H8	-0.903	-0.701	1.360
H9	0.695	-0.279	-1.977
H10	-0.903	-0.701	-1.360
H11	1.741	-1.443	0.000
H12	0.278	-2.421	0.000
H13	-1.717	1.237	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5408	1.5408	2.1394	1.3864	1.0838	2.2656	2.1777	2.2656	2.1777	2.6607	3.0876	1.9188
C2	1.5408		2.1542	1.5464	2.5402	2.1698	1.0834	1.0873	3.1133	2.6538	2.1941	2.2612	2.7057
C3	1.5408	2.1542		1.5464	2.5402	2.1698	3.1133	2.6538	1.0834	1.0873	2.1941	2.2612	2.7057
C4	2.1394	1.5464	1.5464		3.4083	2.6269	2.2768	2.1868	2.2768	2.1868	1.0845	1.0824	3.5529
O5	1.3864	2.5402	2.5402	3.4083		1.9817	3.1683	2.7085	3.1683	2.7085	4.0395	4.2205	0.9405
H6	1.0838	2.1698	2.1698	2.6269	1.9817		2.4894	3.0460	2.4894	3.0460	2.7178	3.6935	2.7788
H7	2.2656	1.0834	3.1133	2.2768	3.1683	2.4894		1.7641	3.9545	3.7242	2.5216	2.9448	3.4674
H8	2.1777	1.0873	2.6538	2.1868	2.7085	3.0460	1.7641		3.7242	2.7204	3.0643	2.4905	2.5032
H9	2.2656	3.1133	1.0834	2.2768	3.1683	2.4894	3.9545	3.7242		1.7641	2.5216	2.9448	3.4674
H10	2.1777	2.6538	1.0873	2.1868	2.7085	3.0460	3.7242	2.7204	1.7641		3.0643	2.4905	2.5032
H11	2.6607	2.1941	2.1941	1.0845	4.0395	2.7178	2.5216	3.0643	2.5216	3.0643		1.7597	4.3744
H12	3.0876	2.2612	2.2612	1.0824	4.2205	3.6935	2.9448	2.4905	2.9448	2.4905	1.7597		4.1659
H13	1.9188	2.7057	2.7057	3.5529	0.9405	2.7788	3.4674	2.5032	3.4674	2.5032	4.3744	4.1659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.737	C1	C2	H7	118.346
C1	C2	H8	110.730	C1	C3	C4	87.737
C1	C3	H9	118.346	C1	C3	H10	110.730
C1	O5	H13	109.606	C2	C1	C3	88.703
C2	C1	O5	120.317	C2	C1	H6	110.317
C2	C4	C3	88.297	C2	C4	H11	111.822
C2	C4	H12	117.586	C3	C1	O5	120.317
C3	C1	H6	110.317	C3	C4	H11	111.822
C3	C4	H12	117.586	C4	C2	H7	118.888
C4	C2	H8	111.057	C4	C3	H9	118.888
C4	C3	H10	111.057	O5	C1	H6	106.045
H7	C2	H8	108.716	H9	C3	H10	108.716
H11	C4	H12	108.604

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/6-31G(2df,p)

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	0.233
2	C	-0.291
3	C	-0.291
4	C	-0.268
5	O	-0.588
6	H	0.127
7	H	0.130
8	H	0.118
9	H	0.130
10	H	0.118
11	H	0.132
12	H	0.130
13	H	0.319

	x	y	z	Total
	-0.307	-1.564	0.000	1.594
CHELPG
AIM
ESP

<r²>	114.427
(<r²>)^1/2	10.697

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)