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	hartrees
Energy at 0K	-232.147727
Energy at 298.15K	-232.157262
Nuclear repulsion energy	183.831569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3656	7.34
2	A	3068	3036	45.44
3	A	3048	3017	19.43
4	A	3007	2976	27.66
5	A	2995	2964	26.55
6	A	2980	2949	10.06
7	A	1456	1441	6.11
8	A	1435	1420	6.11
9	A	1390	1376	61.29
10	A	1299	1286	0.98
11	A	1219	1206	18.89
12	A	1178	1166	0.23
13	A	1117	1106	111.79
14	A	1049	1039	38.42
15	A	967	957	12.08
16	A	883	873	0.45
17	A	732	724	2.64
18	A	587	580	2.36
19	A	440	435	3.77
20	A	174	173	1.36
21	A	3049	3017	33.65
22	A	2977	2947	39.49
23	A	1417	1403	0.74
24	A	1242	1229	0.66
25	A	1203	1190	0.48
26	A	1198	1186	0.04
27	A	1140	1128	0.01
28	A	1007	996	6.71
29	A	914	905	3.07
30	A	899	890	2.50
31	A	757	749	0.86
32	A	395	391	45.49
33	A	298	295	48.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.664	0.000
C2	0.111	-0.452	1.085
C3	0.111	-0.452	-1.085
C4	0.669	-1.415	0.000
O5	-0.869	1.676	0.000
H6	1.079	1.193	0.000
H7	0.684	-0.291	2.011
H8	-0.927	-0.721	1.353
H9	0.684	-0.291	-2.011
H10	-0.927	-0.721	-1.353
H11	1.771	-1.428	0.000
H12	0.308	-2.453	0.000
H13	-1.732	1.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5569	1.5569	2.1525	1.4086	1.1038	2.2987	2.1965	2.2987	2.1965	2.6706	3.1229	1.9277
C2	1.5569		2.1709	1.5547	2.5822	2.1964	1.1003	1.1046	3.1530	2.6636	2.2104	2.2846	2.7207
C3	1.5569	2.1709		1.5547	2.5822	2.1964	3.1530	2.6636	1.1003	1.1046	2.2104	2.2846	2.7207
C4	2.1525	1.5547	1.5547		3.4527	2.6402	2.3037	2.2046	2.3037	2.2046	1.1012	1.0992	3.5721
O5	1.4086	2.5822	2.5822	3.4527		2.0068	3.2131	2.7533	3.2131	2.7533	4.0747	4.2934	0.9723
H6	1.1038	2.1964	2.1964	2.6402	2.0068		2.5305	3.0852	2.5305	3.0852	2.7112	3.7269	2.8116
H7	2.2987	1.1003	3.1530	2.3037	3.2131	2.5305		1.7919	4.0218	3.7543	2.5531	2.9763	3.4917
H8	2.1965	1.1046	2.6636	2.2046	2.7533	3.0852	1.7919		3.7543	2.7062	3.0995	2.5208	2.5066
H9	2.2987	3.1530	1.1003	2.3037	3.2131	2.5305	4.0218	3.7543		1.7919	2.5531	2.9763	3.4917
H10	2.1965	2.6636	1.1046	2.2046	2.7533	3.0852	3.7543	2.7062	1.7919		3.0995	2.5208	2.5066
H11	2.6706	2.2104	2.2104	1.1012	4.0747	2.7112	2.5531	3.0995	2.5531	3.0995		1.7861	4.3968
H12	3.1229	2.2846	2.2846	1.0992	4.2934	3.7269	2.9763	2.5208	2.9763	2.5208	1.7861		4.2094
H13	1.9277	2.7207	2.7207	3.5721	0.9723	2.8116	3.4917	2.5066	3.4917	2.5066	4.3968	4.2094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.543	C1	C2	H7	118.774
C1	C2	H8	110.076	C1	C3	C4	87.543
C1	C3	H9	118.774	C1	C3	H10	110.076
C1	O5	H13	106.688	C2	C1	C3	88.403
C2	C1	O5	121.015	C2	C1	H6	110.114
C2	C4	C3	88.563	C2	C4	H11	111.522
C2	C4	H12	117.801	C3	C1	O5	121.015
C3	C1	H6	110.114	C3	C4	H11	111.522
C3	C4	H12	117.801	C4	C2	H7	119.392
C4	C2	H8	110.864	C4	C3	H9	119.392
C4	C3	H10	110.864	O5	C1	H6	105.384
H7	C2	H8	108.717	H9	C3	H10	108.717
H11	C4	H12	108.522

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/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	0.146
2	C	-0.270
3	C	-0.270
4	C	-0.232
5	O	-0.402
6	H	0.103
7	H	0.110
8	H	0.102
9	H	0.110
10	H	0.102
11	H	0.119
12	H	0.111
13	H	0.272

	x	y	z	Total
	-0.366	-1.345	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	6.944	-0.406	0.000
y	-0.406	7.058	0.000
z	0.000	0.000	6.890

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

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

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)