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	hartrees
Energy at 0K	-232.153194
Energy at 298.15K	-232.162934
HF Energy	-231.923223
Nuclear repulsion energy	184.659087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3564	10.07
2	A'	3171	3010	60.88
3	A'	3154	2993	20.42
4	A'	3123	2964	15.46
5	A'	3112	2954	28.93
6	A'	3087	2930	19.48
7	A'	1561	1482	5.23
8	A'	1537	1459	5.06
9	A'	1467	1392	70.98
10	A'	1364	1295	1.62
11	A'	1296	1230	18.20
12	A'	1243	1180	0.02
13	A'	1165	1106	113.31
14	A'	1109	1052	49.73
15	A'	1000	949	12.61
16	A'	925	878	1.04
17	A'	771	732	3.67
18	A'	618	586	2.71
19	A'	464	441	4.80
20	A'	191	182	1.95
21	A"	3153	2993	36.30
22	A"	3082	2925	35.53
23	A"	1523	1446	0.86
24	A"	1329	1261	1.19
25	A"	1283	1218	0.59
26	A"	1272	1207	0.14
27	A"	1212	1151	0.00
28	A"	1062	1008	9.29
29	A"	958	909	6.81
30	A"	937	890	0.03
31	A"	805	764	0.75
32	A"	401	381	55.73
33	A"	317	301	65.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.660	0.000
C2	0.112	-0.448	1.080
C3	0.112	-0.448	-1.080
C4	0.674	-1.407	0.000
O5	-0.876	1.664	0.000
H6	1.066	1.193	0.000
H7	0.683	-0.284	1.997
H8	-0.916	-0.719	1.346
H9	0.683	-0.284	-1.997
H10	-0.916	-0.719	-1.346
H11	1.767	-1.416	0.000
H12	0.316	-2.438	0.000
H13	-1.738	1.219	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5475	1.5475	2.1419	1.4090	1.0931	2.2814	2.1844	2.2814	2.1844	2.6551	3.1047	1.9329
C2	1.5475		2.1600	1.5496	2.5701	2.1844	1.0926	1.0960	3.1340	2.6492	2.2005	2.2731	2.7147
C3	1.5475	2.1600		1.5496	2.5701	2.1844	3.1340	2.6492	1.0926	1.0960	2.2005	2.2731	2.7147
C4	2.1419	1.5496	1.5496		3.4401	2.6294	2.2914	2.1943	2.2914	2.1943	1.0929	1.0916	3.5657
O5	1.4090	2.5701	2.5701	3.4401		1.9991	3.1958	2.7373	3.1958	2.7373	4.0591	4.2717	0.9697
H6	1.0931	2.1844	2.1844	2.6294	1.9991		2.5135	3.0658	2.5135	3.0658	2.7018	3.7079	2.8046
H7	2.2814	1.0926	3.1340	2.2914	3.1958	2.5135		1.7799	3.9946	3.7317	2.5393	2.9605	3.4795
H8	2.1844	1.0960	2.6492	2.1943	2.7373	3.0658	1.7799		3.7317	2.6930	3.0819	2.5071	2.4989
H9	2.2814	3.1340	1.0926	2.2914	3.1958	2.5135	3.9946	3.7317		1.7799	2.5393	2.9605	3.4795
H10	2.1844	2.6492	1.0960	2.1943	2.7373	3.0658	3.7317	2.6930	1.7799		3.0819	2.5071	2.4989
H11	2.6551	2.2005	2.2005	1.0929	4.0591	2.7018	2.5393	3.0819	2.5393	3.0819		1.7747	4.3853
H12	3.1047	2.2731	2.2731	1.0916	4.2717	3.7079	2.9605	2.5071	2.9605	2.5071	1.7747		4.1944
H13	1.9329	2.7147	2.7147	3.5657	0.9697	2.8046	3.4795	2.4989	3.4795	2.4989	4.3853	4.1944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.512	C1	C2	H7	118.555
C1	C2	H8	110.279	C1	C3	C4	87.512
C1	C3	H9	118.555	C1	C3	H10	110.279
C1	O5	H13	107.248	C2	C1	C3	88.520
C2	C1	O5	120.681	C2	C1	H6	110.448
C2	C4	C3	88.368	C2	C4	H11	111.596
C2	C4	H12	117.727	C3	C1	O5	120.681
C3	C1	H6	110.448	C3	C4	H11	111.596
C3	C4	H12	117.727	C4	C2	H7	119.270
C4	C2	H8	110.912	C4	C3	H9	119.270
C4	C3	H10	110.912	O5	C1	H6	105.368
H7	C2	H8	108.832	H9	C3	H10	108.832
H11	C4	H12	108.667

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B2PLYP/6-31G*

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	0.168
2	C	-0.322
3	C	-0.322
4	C	-0.312
5	O	-0.673
6	H	0.154
7	H	0.158
8	H	0.140
9	H	0.158
10	H	0.140
11	H	0.157
12	H	0.155
13	H	0.401

	x	y	z
x	6.506	-0.314	0.000
y	-0.314	6.436	0.000
z	0.000	0.000	6.263

<r²>	115.819
(<r²>)^1/2	10.762

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)