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	hartrees
Energy at 0K	-232.263093
Energy at 298.15K	-232.272793
HF Energy	-232.263093
Nuclear repulsion energy	185.655184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3704	18.75
2	A'	3140	3017	51.26
3	A'	3122	3001	19.99
4	A'	3081	2961	27.20
5	A'	3080	2960	21.35
6	A'	3054	2936	15.51
7	A'	1508	1449	9.81
8	A'	1482	1424	6.39
9	A'	1432	1377	69.65
10	A'	1337	1285	0.78
11	A'	1270	1221	28.28
12	A'	1216	1168	0.30
13	A'	1162	1117	119.20
14	A'	1087	1045	43.80
15	A'	998	959	10.68
16	A'	915	880	1.17
17	A'	760	731	3.69
18	A'	608	584	2.82
19	A'	458	441	4.14
20	A'	184	176	1.59
21	A"	3122	3000	39.23
22	A"	3051	2933	36.47
23	A"	1466	1409	3.15
24	A"	1294	1243	0.06
25	A"	1254	1205	0.26
26	A"	1243	1195	0.46
27	A"	1188	1142	0.04
28	A"	1055	1014	8.81
29	A"	946	909	5.35
30	A"	934	897	0.09
31	A"	788	757	0.61
32	A"	402	386	35.62
33	A"	290	278	70.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.657	0.000
C2	0.111	-0.445	1.074
C3	0.111	-0.445	-1.074
C4	0.671	-1.399	0.000
O5	-0.871	1.652	0.000
H6	1.067	1.184	0.000
H7	0.678	-0.282	1.991
H8	-0.916	-0.715	1.336
H9	0.678	-0.282	-1.991
H10	-0.916	-0.715	-1.336
H11	1.761	-1.407	0.000
H12	0.315	-2.428	0.000
H13	-1.730	1.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5388	1.5388	2.1303	1.3983	1.0920	2.2728	2.1730	2.2728	2.1730	2.6422	3.0912	1.9262
C2	1.5388		2.1483	1.5415	2.5525	2.1732	1.0897	1.0937	3.1210	2.6339	2.1911	2.2641	2.7065
C3	1.5388	2.1483		1.5415	2.5525	2.1732	3.1210	2.6339	1.0897	1.0937	2.1911	2.2641	2.7065
C4	2.1303	1.5415	1.5415		3.4179	2.6135	2.2823	2.1839	2.2823	2.1839	1.0905	1.0886	3.5544
O5	1.3983	2.5525	2.5525	3.4179		1.9942	3.1785	2.7181	3.1785	2.7181	4.0354	4.2483	0.9598
H6	1.0920	2.1732	2.1732	2.6135	1.9942		2.5031	3.0538	2.5031	3.0538	2.6827	3.6896	2.7975
H7	2.2728	1.0897	3.1210	2.2823	3.1785	2.5031		1.7763	3.9812	3.7142	2.5299	2.9491	3.4678
H8	2.1730	1.0937	2.6339	2.1839	2.7181	3.0538	1.7763		3.7142	2.6725	3.0707	2.4968	2.4905
H9	2.2728	3.1210	1.0897	2.2823	3.1785	2.5031	3.9812	3.7142		1.7763	2.5299	2.9491	3.4678
H10	2.1730	2.6339	1.0937	2.1839	2.7181	3.0538	3.7142	2.6725	1.7763		3.0707	2.4968	2.4905
H11	2.6422	2.1911	2.1911	1.0905	4.0354	2.6827	2.5299	3.0707	2.5299	3.0707		1.7699	4.3706
H12	3.0912	2.2641	2.2641	1.0886	4.2483	3.6896	2.9491	2.4968	2.9491	2.4968	1.7699		4.1841
H13	1.9262	2.7065	2.7065	3.5544	0.9598	2.7975	3.4678	2.4905	3.4678	2.4905	4.3706	4.1841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.511	C1	C2	H7	118.694
C1	C2	H8	110.120	C1	C3	C4	87.511
C1	C3	H9	118.694	C1	C3	H10	110.120
C1	O5	H13	108.098	C2	C1	C3	88.543
C2	C1	O5	120.625	C2	C1	H6	110.242
C2	C4	C3	88.349	C2	C4	H11	111.561
C2	C4	H12	117.797	C3	C1	O5	120.625
C3	C1	H6	110.242	C3	C4	H11	111.561
C3	C4	H12	117.797	C4	C2	H7	119.324
C4	C2	H8	110.789	C4	C3	H9	119.324
C4	C3	H10	110.789	O5	C1	H6	105.754
H7	C2	H8	108.884	H9	C3	H10	108.884
H11	C4	H12	108.620

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.085
2	C	-0.188
3	C	-0.188
4	C	-0.176
5	O	-0.336
6	H	0.094
7	H	0.091
8	H	0.076
9	H	0.091
10	H	0.076
11	H	0.090
12	H	0.093
13	H	0.193

	x	y	z	Total
	-0.292	-1.501	0.000	1.529
CHELPG
AIM
ESP

	x	y	z
x	7.224	-0.441	0.000
y	-0.441	7.490	0.000
z	0.000	0.000	7.421

<r²>	114.823
(<r²>)^1/2	10.716

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)