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	hartrees
Energy at 0K	-232.199075
Energy at 298.15K	-232.208781
HF Energy	-232.199075
Nuclear repulsion energy	185.184349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3694	19.72
2	A'	3158	3015	52.06
3	A'	3141	2999	21.01
4	A'	3106	2965	14.80
5	A'	3095	2955	31.43
6	A'	3070	2931	20.34
7	A'	1517	1448	9.62
8	A'	1488	1421	6.32
9	A'	1433	1368	68.57
10	A'	1330	1269	3.14
11	A'	1275	1217	27.75
12	A'	1215	1160	0.16
13	A'	1165	1113	127.72
14	A'	1085	1036	45.47
15	A'	999	954	10.84
16	A'	919	878	2.24
17	A'	766	731	4.09
18	A'	610	582	3.04
19	A'	463	442	5.06
20	A'	186	178	1.98
21	A"	3140	2998	38.49
22	A"	3066	2927	40.35
23	A"	1474	1407	3.16
24	A"	1300	1241	0.05
25	A"	1256	1199	0.54
26	A"	1247	1191	0.39
27	A"	1194	1140	0.07
28	A"	1061	1013	9.18
29	A"	952	909	5.77
30	A"	941	898	0.04
31	A"	793	757	0.94
32	A"	403	385	43.48
33	A"	300	287	81.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.657	0.000
C2	0.112	-0.446	1.077
C3	0.112	-0.446	-1.077
C4	0.673	-1.401	0.000
O5	-0.873	1.656	0.000
H6	1.068	1.190	0.000
H7	0.681	-0.280	1.995
H8	-0.917	-0.721	1.343
H9	0.681	-0.280	-1.995
H10	-0.917	-0.721	-1.343
H11	1.767	-1.410	0.000
H12	0.315	-2.434	0.000
H13	-1.738	1.232	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5413	1.5413	2.1332	1.4025	1.0948	2.2767	2.1814	2.2767	2.1814	2.6482	3.0972	1.9368
C2	1.5413		2.1532	1.5447	2.5585	2.1796	1.0937	1.0974	3.1288	2.6433	2.1975	2.2695	2.7193
C3	1.5413	2.1532		1.5447	2.5585	2.1796	3.1288	2.6433	1.0937	1.0974	2.1975	2.2695	2.7193
C4	2.1332	1.5447	1.5447		3.4254	2.6212	2.2888	2.1895	2.2888	2.1895	1.0943	1.0926	3.5698
O5	1.4025	2.5585	2.5585	3.4254		1.9958	3.1848	2.7297	3.1848	2.7297	4.0458	4.2584	0.9633
H6	1.0948	2.1796	2.1796	2.6212	1.9958		2.5083	3.0648	2.5083	3.0648	2.6927	3.7011	2.8060
H7	2.2767	1.0937	3.1288	2.2888	3.1848	2.5083		1.7817	3.9907	3.7272	2.5373	2.9587	3.4812
H8	2.1814	1.0974	2.6433	2.1895	2.7297	3.0648	1.7817		3.7272	2.6857	3.0794	2.5013	2.5076
H9	2.2767	3.1288	1.0937	2.2888	3.1848	2.5083	3.9907	3.7272		1.7817	2.5373	2.9587	3.4812
H10	2.1814	2.6433	1.0974	2.1895	2.7297	3.0648	3.7272	2.6857	1.7817		3.0794	2.5013	2.5076
H11	2.6482	2.1975	2.1975	1.0943	4.0458	2.6927	2.5373	3.0794	2.5373	3.0794		1.7763	4.3891
H12	3.0972	2.2695	2.2695	1.0926	4.2584	3.7011	2.9587	2.5013	2.9587	2.5013	1.7763		4.2012
H13	1.9368	2.7193	2.7193	3.5698	0.9633	2.8060	3.4812	2.5076	3.4812	2.5076	4.3891	4.2012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.456	C1	C2	H7	118.555
C1	C2	H8	110.389	C1	C3	C4	87.456
C1	C3	H9	118.555	C1	C3	H10	110.389
C1	O5	H13	108.475	C2	C1	C3	88.616
C2	C1	O5	120.640	C2	C1	H6	110.398
C2	C4	C3	88.367	C2	C4	H11	111.614
C2	C4	H12	117.732	C3	C1	O5	120.640
C3	C1	H6	110.398	C3	C4	H11	111.614
C3	C4	H12	117.732	C4	C2	H7	119.354
C4	C2	H8	110.794	C4	C3	H9	119.354
C4	C3	H10	110.794	O5	C1	H6	105.440
H7	C2	H8	108.809	H9	C3	H10	108.809
H11	C4	H12	108.632

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.015
2	C	-0.364
3	C	-0.364
4	C	-0.252
5	O	-0.489
6	H	0.165
7	H	0.166
8	H	0.160
9	H	0.166
10	H	0.160
11	H	0.171
12	H	0.164
13	H	0.333

	x	y	z	Total
	-0.242	-1.783	0.000	1.799
CHELPG
AIM
ESP

	x	y	z
x	7.128	-0.502	0.000
y	-0.502	7.520	0.000
z	0.000	0.000	7.456

<r²>	115.559
(<r²>)^1/2	10.750

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)