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	hartrees
Energy at 0K	-232.314996
Energy at 298.15K	-232.324699
HF Energy	-232.014113
Nuclear repulsion energy	185.071589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3668	19.31
2	A'	3146	3018	55.92
3	A'	3129	3002	19.59
4	A'	3093	2967	16.67
5	A'	3087	2962	29.14
6	A'	3063	2938	16.59
7	A'	1524	1462	6.40
8	A'	1501	1440	5.24
9	A'	1439	1381	63.49
10	A'	1338	1283	1.30
11	A'	1273	1221	23.15
12	A'	1223	1174	0.44
13	A'	1145	1098	118.05
14	A'	1094	1050	44.95
15	A'	985	945	13.41
16	A'	912	875	0.59
17	A'	758	727	3.79
18	A'	610	585	3.02
19	A'	459	440	4.08
20	A'	186	178	1.64
21	A"	3128	3001	38.22
22	A"	3059	2935	36.95
23	A"	1486	1426	2.12
24	A"	1302	1249	0.19
25	A"	1263	1212	0.19
26	A"	1251	1201	0.37
27	A"	1192	1144	0.05
28	A"	1050	1007	8.08
29	A"	945	906	6.16
30	A"	918	881	0.03
31	A"	794	762	0.41
32	A"	396	380	35.82
33	A"	293	281	69.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	0.661	0.000
C2	0.115	-0.444	1.080
C3	0.115	-0.444	-1.080
C4	0.664	-1.411	0.000
O5	-0.874	1.657	0.000
H6	1.066	1.191	0.000
H7	0.695	-0.282	1.985
H8	-0.908	-0.704	1.356
H9	0.695	-0.282	-1.985
H10	-0.908	-0.704	-1.356
H11	1.751	-1.441	0.000
H12	0.287	-2.430	0.000
H13	-1.734	1.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5454	1.5454	2.1435	1.4029	1.0888	2.2735	2.1796	2.2735	2.1796	2.6638	3.0957	1.9346
C2	1.5454		2.1593	1.5494	2.5608	2.1783	1.0877	1.0909	3.1237	2.6547	2.1991	2.2662	2.7183
C3	1.5454	2.1593		1.5494	2.5608	2.1783	3.1237	2.6547	1.0877	1.0909	2.1991	2.2662	2.7183
C4	2.1435	1.5494	1.5494		3.4311	2.6323	2.2838	2.1929	2.2838	2.1929	1.0879	1.0864	3.5672
O5	1.4029	2.5608	2.5608	3.4311		1.9953	3.1879	2.7231	3.1879	2.7231	4.0601	4.2479	0.9602
H6	1.0888	2.1783	2.1783	2.6323	1.9953		2.5000	3.0543	2.5000	3.0543	2.7190	3.7032	2.8008
H7	2.2735	1.0877	3.1237	2.2838	3.1879	2.5000		1.7728	3.9708	3.7301	2.5297	2.9527	3.4829
H8	2.1796	1.0909	2.6547	2.1929	2.7231	3.0543	1.7728		3.7301	2.7125	3.0746	2.4987	2.5030
H9	2.2735	3.1237	1.0877	2.2838	3.1879	2.5000	3.9708	3.7301		1.7728	2.5297	2.9527	3.4829
H10	2.1796	2.6547	1.0909	2.1929	2.7231	3.0543	3.7301	2.7125	1.7728		3.0746	2.4987	2.5030
H11	2.6638	2.1991	2.1991	1.0879	4.0601	2.7190	2.5297	3.0746	2.5297	3.0746		1.7671	4.3912
H12	3.0957	2.2662	2.2662	1.0864	4.2479	3.7032	2.9527	2.4987	2.9527	2.4987	1.7671		4.1808
H13	1.9346	2.7183	2.7183	3.5672	0.9602	2.8008	3.4829	2.5030	3.4829	2.5030	4.3912	4.1808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.672	C1	C2	H7	118.367
C1	C2	H8	110.346	C1	C3	C4	87.672
C1	C3	H9	118.367	C1	C3	H10	110.346
C1	O5	H13	108.450	C2	C1	C3	88.629
C2	C1	O5	120.503	C2	C1	H6	110.361
C2	C4	C3	88.345	C2	C4	H11	111.800
C2	C4	H12	117.513	C3	C1	O5	120.503
C3	C1	H6	110.361	C3	C4	H11	111.800
C3	C4	H12	117.513	C4	C2	H7	118.962
C4	C2	H8	111.118	C4	C3	H9	118.962
C4	C3	H10	111.118	O5	C1	H6	105.718
H7	C2	H8	108.922	H9	C3	H10	108.922
H11	C4	H12	108.722

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B2PLYP/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	0.114
2	C	-0.211
3	C	-0.211
4	C	-0.197
5	O	-0.382
6	H	0.110
7	H	0.103
8	H	0.084
9	H	0.103
10	H	0.084
11	H	0.098
12	H	0.105
13	H	0.204

	x	y	z
x	7.195	-0.453	0.000
y	-0.453	7.492	0.000
z	0.000	0.000	7.397

<r²>	115.645
(<r²>)^1/2	10.754

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)