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	hartrees
Energy at 0K	-230.854109
Energy at 298.15K	-230.863639
Nuclear repulsion energy	181.278619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3314	3.51
2	A	3101	3073	38.71
3	A	3082	3054	10.83
4	A	3031	3004	19.68
5	A	3029	3001	20.10
6	A	3003	2976	12.89
7	A	1500	1487	4.95
8	A	1484	1471	10.07
9	A	1383	1370	42.55
10	A	1331	1319	0.91
11	A	1214	1203	25.89
12	A	1202	1191	4.67
13	A	1089	1079	67.87
14	A	1045	1035	71.56
15	A	940	932	15.77
16	A	875	867	0.61
17	A	722	716	4.59
18	A	588	583	2.30
19	A	422	418	4.96
20	A	168	167	2.08
21	A	3082	3054	24.33
22	A	2999	2972	28.14
23	A	1465	1451	4.68
24	A	1268	1256	0.31
25	A	1234	1222	1.07
26	A	1219	1208	0.15
27	A	1148	1137	0.19
28	A	1005	995	3.82
29	A	909	900	18.16
30	A	875	867	2.13
31	A	761	755	2.11
32	A	403	399	101.26
33	A	314	311	22.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.669	0.000
C2	0.111	-0.466	1.102
C3	0.111	-0.466	-1.102
C4	0.672	-1.442	0.000
O5	-0.870	1.722	0.000
H6	1.090	1.178	0.000
H7	0.699	-0.302	2.017
H8	-0.931	-0.735	1.354
H9	0.699	-0.302	-2.017
H10	-0.931	-0.735	-1.354
H11	1.774	-1.443	0.000
H12	0.290	-2.473	0.000
H13	-1.768	1.266	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5823	1.5823	2.1850	1.4394	1.1027	2.3149	2.2116	2.3149	2.2116	2.6884	3.1469	1.9718
C2	1.5823		2.2047	1.5759	2.6393	2.2077	1.0996	1.1055	3.1787	2.6816	2.2215	2.2964	2.7832
C3	1.5823	2.2047		1.5759	2.6393	2.2077	3.1787	2.6816	1.0996	1.1055	2.2215	2.2964	2.7832
C4	2.1850	1.5759	1.5759		3.5205	2.6531	2.3173	2.2143	2.3173	2.2143	1.1018	1.0989	3.6455
O5	1.4394	2.6393	2.6393	3.5205		2.0344	3.2604	2.8061	3.2604	2.8061	4.1245	4.3521	1.0073
H6	1.1027	2.2077	2.2077	2.6531	2.0344		2.5322	3.0943	2.5322	3.0943	2.7086	3.7368	2.8595
H7	2.3149	1.0996	3.1787	2.3173	3.2604	2.5322		1.8124	4.0345	3.7693	2.5547	2.9911	3.5517
H8	2.2116	1.1055	2.6816	2.2143	2.8061	3.0943	1.8124		3.7693	2.7073	3.1066	2.5181	2.5567
H9	2.3149	3.1787	1.0996	2.3173	3.2604	2.5322	4.0345	3.7693		1.8124	2.5547	2.9911	3.5517
H10	2.2116	2.6816	1.1055	2.2143	2.8061	3.0943	3.7693	2.7073	1.8124		3.1066	2.5181	2.5567
H11	2.6884	2.2215	2.2215	1.1018	4.1245	2.7086	2.5547	3.1066	2.5547	3.1066		1.8064	4.4593
H12	3.1469	2.2964	2.2964	1.0989	4.3521	3.7368	2.9911	2.5181	2.9911	2.5181	1.8064		4.2672
H13	1.9718	2.7832	2.7832	3.6455	1.0073	2.8595	3.5517	2.5567	3.5517	2.5567	4.4593	4.2672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.551	C1	C2	H7	118.220
C1	C2	H8	109.456	C1	C3	C4	87.551
C1	C3	H9	118.220	C1	C3	H10	109.456
C1	O5	H13	106.046	C2	C1	C3	88.317
C2	C1	O5	121.652	C2	C1	H6	109.308
C2	C4	C3	88.773	C2	C4	H11	110.879
C2	C4	H12	117.190	C3	C1	O5	121.652
C3	C1	H6	109.308	C3	C4	H11	110.879
C3	C4	H12	117.190	C4	C2	H7	118.944
C4	C2	H8	110.104	C4	C3	H9	118.944
C4	C3	H10	110.104	O5	C1	H6	105.548
H7	C2	H8	110.549	H9	C3	H10	110.549
H11	C4	H12	110.339

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/3-21G

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	-0.002
2	C	-0.423
3	C	-0.423
4	C	-0.418
5	O	-0.510
6	H	0.226
7	H	0.203
8	H	0.200
9	H	0.203
10	H	0.200
11	H	0.215
12	H	0.204
13	H	0.325

	x	y	z	Total
	-0.462	-1.537	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	6.505	-0.398	0.000
y	-0.398	6.385	0.000
z	0.000	0.000	6.052

<r²>	119.539
(<r²>)^1/2	10.933

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)