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	hartrees
Energy at 0K	-232.381655
Energy at 298.15K	-232.391386
HF Energy	-232.381655
Nuclear repulsion energy	184.983768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3719	20.81
2	A'	3168	3018	55.92
3	A'	3151	3001	22.15
4	A'	3120	2972	14.07
5	A'	3104	2957	34.49
6	A'	3073	2927	25.53
7	A'	1523	1451	9.57
8	A'	1492	1422	6.06
9	A'	1448	1379	66.83
10	A'	1338	1275	2.43
11	A'	1282	1222	27.49
12	A'	1220	1162	0.04
13	A'	1170	1115	136.50
14	A'	1092	1040	38.20
15	A'	997	950	9.69
16	A'	918	875	2.15
17	A'	766	730	4.17
18	A'	613	584	3.02
19	A'	466	444	5.31
20	A'	185	177	1.82
21	A"	3149	3000	42.50
22	A"	3069	2923	40.47
23	A"	1484	1413	3.30
24	A"	1304	1243	0.13
25	A"	1260	1200	0.46
26	A"	1252	1193	0.46
27	A"	1199	1142	0.04
28	A"	1062	1011	9.52
29	A"	954	908	6.12
30	A"	938	894	0.16
31	A"	795	757	0.84
32	A"	400	381	38.01
33	A"	300	285	90.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.662	0.000
C2	0.116	-0.443	1.080
C3	0.116	-0.443	-1.080
C4	0.661	-1.410	0.000
O5	-0.875	1.652	0.000
H6	1.070	1.198	0.000
H7	0.703	-0.278	1.988
H8	-0.910	-0.706	1.364
H9	0.703	-0.278	-1.988
H10	-0.910	-0.706	-1.364
H11	1.754	-1.447	0.000
H12	0.275	-2.432	0.000
H13	-1.740	1.232	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5453	1.5453	2.1424	1.4012	1.0936	2.2762	2.1871	2.2762	2.1871	2.6699	3.0976	1.9421
C2	1.5453		2.1609	1.5490	2.5571	2.1837	1.0931	1.0966	3.1286	2.6639	2.2037	2.2688	2.7239
C3	1.5453	2.1609		1.5490	2.5571	2.1837	3.1286	2.6639	1.0931	1.0966	2.2037	2.2688	2.7239
C4	2.1424	1.5490	1.5490		3.4257	2.6401	2.2883	2.1960	2.2883	2.1960	1.0936	1.0920	3.5701
O5	1.4012	2.5571	2.5571	3.4257		1.9971	3.1888	2.7239	3.1888	2.7239	4.0637	4.2423	0.9614
H6	1.0936	2.1837	2.1837	2.6401	1.9971		2.5036	3.0664	2.5036	3.0664	2.7320	3.7157	2.8100
H7	2.2762	1.0931	3.1286	2.2883	3.1888	2.5036		1.7811	3.9767	3.7442	2.5346	2.9620	3.4930
H8	2.1871	1.0966	2.6639	2.1960	2.7239	3.0664	1.7811		3.7442	2.7275	3.0827	2.4982	2.5109
H9	2.2762	3.1286	1.0931	2.2883	3.1888	2.5036	3.9767	3.7442		1.7811	2.5346	2.9620	3.4930
H10	2.1871	2.6639	1.0966	2.1960	2.7239	3.0664	3.7442	2.7275	1.7811		3.0827	2.4982	2.5109
H11	2.6699	2.2037	2.2037	1.0936	4.0637	2.7320	2.5346	3.0827	2.5346	3.0827		1.7769	4.4027
H12	3.0976	2.2688	2.2688	1.0920	4.2423	3.7157	2.9620	2.4982	2.9620	2.4982	1.7769		4.1811
H13	1.9421	2.7239	2.7239	3.5701	0.9614	2.8100	3.4930	2.5109	3.4930	2.5109	4.4027	4.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.637	C1	C2	H7	118.234
C1	C2	H8	110.613	C1	C3	C4	87.637
C1	C3	H9	118.234	C1	C3	H10	110.613
C1	O5	H13	109.159	C2	C1	C3	88.723
C2	C1	O5	120.338	C2	C1	H6	110.516
C2	C4	C3	88.459	C2	C4	H11	111.851
C2	C4	H12	117.381	C3	C1	O5	120.338
C3	C1	H6	110.516	C3	C4	H11	111.851
C3	C4	H12	117.381	C4	C2	H7	119.008
C4	C2	H8	111.057	C4	C3	H9	119.008
C4	C3	H10	111.057	O5	C1	H6	105.696
H7	C2	H8	108.864	H9	C3	H10	108.864
H11	C4	H12	108.777

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: wB97X-D/cc-pVDZ

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	0.028
2	C	-0.354
3	C	-0.354
4	C	-0.233
5	O	-0.511
6	H	0.154
7	H	0.159
8	H	0.149
9	H	0.159
10	H	0.149
11	H	0.161
12	H	0.156
13	H	0.337

	x	y	z	Total
	-0.216	-1.836	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	7.072	-0.461	0.000
y	-0.461	7.423	0.000
z	0.000	0.000	7.358

<r²>	115.671
(<r²>)^1/2	10.755

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)