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	hartrees
Energy at 0K	-231.183868
Energy at 298.15K	-231.193487
Nuclear repulsion energy	185.798811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3575	6.43
2	A	3082	3025	29.55
3	A	3066	3008	16.53
4	A	3020	2964	23.67
5	A	3009	2953	23.47
6	A	2984	2928	14.40
7	A	1472	1445	13.67
8	A	1446	1419	10.63
9	A	1392	1366	77.96
10	A	1321	1296	2.58
11	A	1234	1211	43.81
12	A	1189	1166	12.02
13	A	1165	1144	80.26
14	A	1056	1036	61.28
15	A	1001	982	5.77
16	A	903	886	1.64
17	A	749	735	2.64
18	A	596	585	2.68
19	A	454	445	5.68
20	A	198	194	2.39
21	A	3066	3008	33.62
22	A	2981	2925	22.64
23	A	1426	1400	3.76
24	A	1253	1230	0.10
25	A	1208	1186	1.01
26	A	1205	1183	0.24
27	A	1151	1129	0.01
28	A	1034	1015	10.36
29	A	938	921	2.04
30	A	914	897	4.06
31	A	771	756	1.78
32	A	409	402	59.21
33	A	299	293	60.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.654	0.000
C2	0.102	-0.450	1.068
C3	0.102	-0.450	-1.068
C4	0.690	-1.381	0.000
O5	-0.863	1.651	0.000
H6	1.078	1.176	0.000
H7	0.643	-0.286	2.015
H8	-0.942	-0.737	1.299
H9	0.643	-0.286	-2.015
H10	-0.942	-0.737	-1.299
H11	1.793	-1.342	0.000
H12	0.379	-2.438	0.000
H13	-1.733	1.202	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5360	1.5360	2.1183	1.3883	1.1061	2.2881	2.1709	2.2881	2.1709	2.6153	3.1039	1.9153
C2	1.5360		2.1360	1.5341	2.5473	2.1760	1.1026	1.1076	3.1344	2.6031	2.1895	2.2733	2.6902
C3	1.5360	2.1360		1.5341	2.5473	2.1760	3.1344	2.6031	1.1026	1.1076	2.1895	2.2733	2.6902
C4	2.1183	1.5341	1.5341		3.4073	2.5862	2.2940	2.1833	2.2940	2.1833	1.1036	1.1014	3.5417
O5	1.3883	2.5473	2.5473	3.4073		1.9982	3.1751	2.7199	3.1751	2.7199	4.0016	4.2735	0.9791
H6	1.1061	2.1760	2.1760	2.5862	1.9982		2.5271	3.0702	2.5271	3.0702	2.6171	3.6804	2.8106
H7	2.2881	1.1026	3.1344	2.2940	3.1751	2.5271		1.7968	4.0302	3.7011	2.5492	2.9598	3.4521
H8	2.1709	1.1076	2.6031	2.1833	2.7199	3.0702	1.7968		3.7011	2.5978	3.0877	2.5149	2.4641
H9	2.2881	3.1344	1.1026	2.2940	3.1751	2.5271	4.0302	3.7011		1.7968	2.5492	2.9598	3.4521
H10	2.1709	2.6031	1.1076	2.1833	2.7199	3.0702	3.7011	2.5978	1.7968		3.0877	2.5149	2.4641
H11	2.6153	2.1895	2.1895	1.1036	4.0016	2.6171	2.5492	3.0877	2.5492	3.0877		1.7892	4.3475
H12	3.1039	2.2733	2.2733	1.1014	4.2735	3.6804	2.9598	2.5149	2.9598	2.5149	1.7892		4.2078
H13	1.9153	2.6902	2.6902	3.5417	0.9791	2.8106	3.4521	2.4641	3.4521	2.4641	4.3475	4.2078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.258	C1	C2	H7	119.359
C1	C2	H8	109.341	C1	C3	C4	87.258
C1	C3	H9	119.359	C1	C3	H10	109.341
C1	O5	H13	106.732	C2	C1	C3	88.109
C2	C1	O5	121.091	C2	C1	H6	109.824
C2	C4	C3	88.246	C2	C4	H11	111.167
C2	C4	H12	118.294	C3	C1	O5	121.091
C3	C1	H6	109.824	C3	C4	H11	111.167
C3	C4	H12	118.294	C4	C2	H7	120.037
C4	C2	H8	110.437	C4	C3	H9	120.037
C4	C3	H10	110.437	O5	C1	H6	105.909
H7	C2	H8	108.762	H9	C3	H10	108.762
H11	C4	H12	108.478

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: LSDA/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	0.070
2	C	-0.352
3	C	-0.352
4	C	-0.338
5	O	-0.569
6	H	0.164
7	H	0.172
8	H	0.151
9	H	0.172
10	H	0.151
11	H	0.173
12	H	0.170
13	H	0.390

	x	y	z	Total
	-0.429	-1.492	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	6.846	-0.317	0.000
y	-0.317	6.640	0.000
z	0.000	0.000	6.511

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)