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	hartrees
Energy at 0K	-231.043727
Energy at 298.15K	-231.053664
HF Energy	-231.043727
Nuclear repulsion energy	186.196038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4154	3758	42.26
2	A'	3248	2938	109.67
3	A'	3232	2924	19.57
4	A'	3209	2903	9.56
5	A'	3192	2887	32.00
6	A'	3172	2869	31.13
7	A'	1640	1484	10.64
8	A'	1608	1454	3.04
9	A'	1560	1411	81.52
10	A'	1433	1296	0.41
11	A'	1390	1257	16.49
12	A'	1314	1189	0.58
13	A'	1247	1128	157.57
14	A'	1176	1064	26.69
15	A'	1042	943	8.88
16	A'	973	880	0.93
17	A'	810	733	5.03
18	A'	657	594	3.63
19	A'	490	444	4.32
20	A'	192	174	1.64
21	A"	3227	2919	53.49
22	A"	3166	2864	48.18
23	A"	1599	1446	1.90
24	A"	1424	1288	0.82
25	A"	1375	1244	0.14
26	A"	1359	1229	0.36
27	A"	1296	1173	0.01
28	A"	1133	1025	9.27
29	A"	1014	917	4.90
30	A"	976	883	0.45
31	A"	847	766	0.15
32	A"	421	381	27.91
33	A"	295	266	93.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.661	0.000
C2	0.116	-0.438	1.076
C3	0.116	-0.438	-1.076
C4	0.657	-1.406	0.000
O5	-0.871	1.638	0.000
H6	1.058	1.191	0.000
H7	0.699	-0.276	1.972
H8	-0.898	-0.698	1.360
H9	0.699	-0.276	-1.972
H10	-0.898	-0.698	-1.360
H11	1.738	-1.445	0.000
H12	0.274	-2.416	0.000
H13	-1.723	1.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5375	1.5375	2.1357	1.3891	1.0812	2.2593	2.1737	2.2593	2.1737	2.6577	3.0805	1.9285
C2	1.5375		2.1512	1.5445	2.5378	2.1673	1.0814	1.0850	3.1069	2.6512	2.1913	2.2570	2.7123
C3	1.5375	2.1512		1.5445	2.5378	2.1673	3.1069	2.6512	1.0814	1.0850	2.1913	2.2570	2.7123
C4	2.1357	1.5445	1.5445		3.4054	2.6270	2.2730	2.1835	2.2730	2.1835	1.0822	1.0803	3.5588
O5	1.3891	2.5378	2.5378	3.4054		1.9807	3.1646	2.7034	3.1646	2.7034	4.0386	4.2125	0.9403
H6	1.0812	2.1673	2.1673	2.6270	1.9807		2.4834	3.0407	2.4834	3.0407	2.7215	3.6907	2.7820
H7	2.2593	1.0814	3.1069	2.2730	3.1646	2.4834		1.7616	3.9437	3.7190	2.5169	2.9409	3.4718
H8	2.1737	1.0850	2.6512	2.1835	2.7034	3.0407	1.7616		3.7190	2.7202	3.0590	2.4849	2.5078
H9	2.2593	3.1069	1.0814	2.2730	3.1646	2.4834	3.9437	3.7190		1.7616	2.5169	2.9409	3.4718
H10	2.1737	2.6512	1.0850	2.1835	2.7034	3.0407	3.7190	2.7202	1.7616		3.0590	2.4849	2.5078
H11	2.6577	2.1913	2.1913	1.0822	4.0386	2.7215	2.5169	3.0590	2.5169	3.0590		1.7568	4.3807
H12	3.0805	2.2570	2.2570	1.0803	4.2125	3.6907	2.9409	2.4849	2.9409	2.4849	1.7568		4.1663
H13	1.9285	2.7123	2.7123	3.5588	0.9403	2.7820	3.4718	2.5078	3.4718	2.5078	4.3807	4.1663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.731	C1	C2	H7	118.201
C1	C2	H8	110.785	C1	C3	C4	87.731
C1	C3	H9	118.201	C1	C3	H10	110.785
C1	O5	H13	110.275	C2	C1	C3	88.790
C2	C1	O5	120.181	C2	C1	H6	110.505
C2	C4	C3	88.280	C2	C4	H11	111.871
C2	C4	H12	117.514	C3	C1	O5	120.181
C3	C1	H6	110.505	C3	C4	H11	111.871
C3	C4	H12	117.514	C4	C2	H7	118.849
C4	C2	H8	111.076	C4	C3	H9	118.849
C4	C3	H10	111.076	O5	C1	H6	105.930
H7	C2	H8	108.815	H9	C3	H10	108.815
H11	C4	H12	108.659

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/daug-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	0.695
2	C	-1.007
3	C	-1.007
4	C	-1.098
5	O	-1.486
6	H	0.740
7	H	0.556
8	H	0.373
9	H	0.556
10	H	0.373
11	H	0.317
12	H	0.736
13	H	0.253

	x	y	z	Total
	-0.215	-1.712	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	6.951	-0.469	0.000
y	-0.469	7.401	0.000
z	0.000	0.000	7.327

<r²>	114.532
(<r²>)^1/2	10.702

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)