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	hartrees
Energy at 0K	-232.124484
Energy at 298.15K	-232.134044
HF Energy	-232.124484
Nuclear repulsion energy	183.675122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3553	3.59
2	A'	3072	3021	53.49
3	A'	3053	3003	21.90
4	A'	3014	2965	24.12
5	A'	3012	2963	26.39
6	A'	2986	2937	17.53
7	A'	1488	1464	6.22
8	A'	1466	1442	6.38
9	A'	1410	1386	65.69
10	A'	1315	1293	0.99
11	A'	1232	1212	22.00
12	A'	1192	1172	0.06
13	A'	1123	1105	114.25
14	A'	1061	1044	45.12
15	A'	971	955	11.79
16	A'	889	874	0.79
17	A'	741	729	3.03
18	A'	591	581	2.49
19	A'	443	436	4.32
20	A'	180	177	1.71
21	A"	3053	3003	38.85
22	A"	2982	2932	38.27
23	A"	1450	1426	1.00
24	A"	1262	1241	0.71
25	A"	1220	1200	0.71
26	A"	1212	1192	0.00
27	A"	1155	1136	0.00
28	A"	1016	999	8.23
29	A"	922	907	5.12
30	A"	907	892	2.10
31	A"	770	757	1.20
32	A"	397	391	59.63
33	A"	308	303	51.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.663	0.000
C2	0.111	-0.453	1.085
C3	0.111	-0.453	-1.085
C4	0.672	-1.414	0.000
O5	-0.870	1.679	0.000
H6	1.079	1.195	0.000
H7	0.684	-0.290	2.013
H8	-0.928	-0.725	1.352
H9	0.684	-0.290	-2.013
H10	-0.928	-0.725	-1.352
H11	1.774	-1.426	0.000
H12	0.310	-2.455	0.000
H13	-1.738	1.225	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5563	1.5563	2.1516	1.4126	1.1042	2.2995	2.1984	2.2995	2.1984	2.6705	3.1239	1.9324
C2	1.5563		2.1695	1.5541	2.5858	2.1973	1.1027	1.1063	3.1541	2.6630	2.2116	2.2853	2.7224
C3	1.5563	2.1695		1.5541	2.5858	2.1973	3.1541	2.6630	1.1027	1.1063	2.2116	2.2853	2.7224
C4	2.1516	1.5541	1.5541		3.4566	2.6404	2.3051	2.2050	2.3051	2.2050	1.1029	1.1014	3.5739
O5	1.4126	2.5858	2.5858	3.4566		2.0081	3.2165	2.7590	3.2165	2.7590	4.0789	4.2992	0.9795
H6	1.1042	2.1973	2.1973	2.6404	2.0081		2.5321	3.0883	2.5321	3.0883	2.7115	3.7293	2.8167
H7	2.2995	1.1027	3.1541	2.3051	3.2165	2.5321		1.7951	4.0251	3.7561	2.5552	2.9790	3.4948
H8	2.1984	1.1063	2.6630	2.2050	2.7590	3.0883	1.7951		3.7561	2.7046	3.1020	2.5206	2.5075
H9	2.2995	3.1541	1.1027	2.3051	3.2165	2.5321	4.0251	3.7561		1.7951	2.5552	2.9790	3.4948
H10	2.1984	2.6630	1.1063	2.2050	2.7590	3.0883	3.7561	2.7046	1.7951		3.1020	2.5206	2.5075
H11	2.6705	2.2116	2.2116	1.1029	4.0789	2.7115	2.5552	3.1020	2.5552	3.1020		1.7896	4.4007
H12	3.1239	2.2853	2.2853	1.1014	4.2992	3.7293	2.9790	2.5206	2.9790	2.5206	1.7896		4.2114
H13	1.9324	2.7224	2.7224	3.5739	0.9795	2.8167	3.4948	2.5075	3.4948	2.5075	4.4007	4.2114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.536	C1	C2	H7	118.733
C1	C2	H8	110.161	C1	C3	C4	87.536
C1	C3	H9	118.733	C1	C3	H10	110.161
C1	O5	H13	106.355	C2	C1	C3	88.375
C2	C1	O5	121.064	C2	C1	H6	110.198
C2	C4	C3	88.534	C2	C4	H11	111.558
C2	C4	H12	117.758	C3	C1	O5	121.064
C3	C1	H6	110.198	C3	C4	H11	111.558
C3	C4	H12	117.758	C4	C2	H7	119.403
C4	C2	H8	110.834	C4	C3	H9	119.403
C4	C3	H10	110.834	O5	C1	H6	105.196
H7	C2	H8	108.707	H9	C3	H10	108.707
H11	C4	H12	108.556

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBEultrafine/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	0.104
2	C	-0.324
3	C	-0.324
4	C	-0.311
5	O	-0.577
6	H	0.151
7	H	0.156
8	H	0.141
9	H	0.156
10	H	0.141
11	H	0.159
12	H	0.154
13	H	0.375

	x	y	z	Total
	-0.385	-1.485	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	6.776	-0.370	0.004
y	-0.370	6.750	-0.001
z	0.004	-0.001	6.544

<r²>	116.669
(<r²>)^1/2	10.801

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)