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	hartrees
Energy at 0K	-231.037488
Energy at 298.15K	-231.047452
Nuclear repulsion energy	186.223163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4183	3800	42.71
2	A	3246	2949	107.53
3	A	3230	2934	19.50
4	A	3206	2913	9.83
5	A	3189	2897	31.31
6	A	3169	2879	30.92
7	A	1640	1491	10.66
8	A	1608	1461	3.13
9	A	1561	1418	82.84
10	A	1434	1303	0.47
11	A	1390	1263	16.73
12	A	1312	1192	0.50
13	A	1250	1136	159.04
14	A	1176	1068	25.42
15	A	1043	948	8.43
16	A	973	884	0.96
17	A	810	736	4.82
18	A	657	597	3.58
19	A	491	446	4.41
20	A	192	175	1.65
21	A	3225	2930	53.54
22	A	3164	2874	47.40
23	A	1599	1453	2.04
24	A	1423	1293	0.81
25	A	1374	1248	0.18
26	A	1359	1235	0.33
27	A	1297	1178	0.01
28	A	1133	1029	9.51
29	A	1014	921	4.84
30	A	977	888	0.45
31	A	846	768	0.17
32	A	424	385	30.12
33	A	300	272	93.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	0.661	0.000
C2	0.115	-0.438	1.076
C3	0.115	-0.438	-1.076
C4	0.657	-1.405	0.000
O5	-0.871	1.637	0.000
H6	1.058	1.191	0.000
H7	0.698	-0.275	1.973
H8	-0.899	-0.698	1.361
H9	0.698	-0.275	-1.973
H10	-0.899	-0.698	-1.361
H11	1.739	-1.444	0.000
H12	0.275	-2.416	0.000
H13	-1.722	1.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5377	1.5377	2.1359	1.3872	1.0817	2.2599	2.1744	2.2599	2.1744	2.6578	3.0813	1.9266
C2	1.5377		2.1516	1.5448	2.5362	2.1678	1.0817	1.0853	3.1078	2.6520	2.1918	2.2577	2.7106
C3	1.5377	2.1516		1.5448	2.5362	2.1678	3.1078	2.6520	1.0817	1.0853	2.1918	2.2577	2.7106
C4	2.1359	1.5448	1.5448		3.4037	2.6272	2.2736	2.1842	2.2736	2.1842	1.0825	1.0806	3.5573
O5	1.3872	2.5362	2.5362	3.4037		1.9797	3.1634	2.7026	3.1634	2.7026	4.0369	4.2116	0.9394
H6	1.0817	2.1678	2.1678	2.6272	1.9797		2.4842	3.0417	2.4842	3.0417	2.7212	3.6913	2.7808
H7	2.2599	1.0817	3.1078	2.2736	3.1634	2.4842		1.7618	3.9451	3.7201	2.5177	2.9416	3.4704
H8	2.1744	1.0853	2.6520	2.1842	2.7026	3.0417	1.7618		3.7201	2.7212	3.0599	2.4860	2.5070
H9	2.2599	3.1078	1.0817	2.2736	3.1634	2.4842	3.9451	3.7201		1.7618	2.5177	2.9416	3.4704
H10	2.1744	2.6520	1.0853	2.1842	2.7026	3.0417	3.7201	2.7212	1.7618		3.0599	2.4860	2.5070
H11	2.6578	2.1918	2.1918	1.0825	4.0369	2.7212	2.5177	3.0599	2.5177	3.0599		1.7571	4.3792
H12	3.0813	2.2577	2.2577	1.0806	4.2116	3.6913	2.9416	2.4860	2.9416	2.4860	1.7571		4.1659
H13	1.9266	2.7106	2.7106	3.5573	0.9394	2.7808	3.4704	2.5070	3.4704	2.5070	4.3792	4.1659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.721	C1	C2	H7	118.213
C1	C2	H8	110.808	C1	C3	C4	87.721
C1	C3	H9	118.213	C1	C3	H10	110.808
C1	O5	H13	110.319	C2	C1	C3	88.797
C2	C1	O5	120.163	C2	C1	H6	110.502
C2	C4	C3	88.277	C2	C4	H11	111.869
C2	C4	H12	117.528	C3	C1	O5	120.163
C3	C1	H6	110.502	C3	C4	H11	111.869
C3	C4	H12	117.528	C4	C2	H7	118.853
C4	C2	H8	111.087	C4	C3	H9	118.853
C4	C3	H10	111.087	O5	C1	H6	105.958
H7	C2	H8	108.784	H9	C3	H10	108.784
H11	C4	H12	108.642

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/6-311+G(3df,2p)

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	0.600
2	C	-0.317
3	C	-0.317
4	C	-0.247
5	O	-0.766
6	H	0.117
7	H	0.115
8	H	0.126
9	H	0.115
10	H	0.126
11	H	0.136
12	H	0.124
13	H	0.188

	x	y	z	Total
	-0.219	-1.721	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	6.866	-0.460	0.000
y	-0.460	7.318	0.000
z	0.000	0.000	7.234

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)