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	hartrees
Energy at 0K	-232.381653
Energy at 298.15K	-232.391323
Nuclear repulsion energy	184.583200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3694	18.79
2	A	3141	3029	57.88
3	A	3122	3011	21.69
4	A	3085	2975	14.49
5	A	3077	2968	30.96
6	A	3056	2948	17.36
7	A	1497	1444	9.05
8	A	1467	1415	5.31
9	A	1421	1371	64.63
10	A	1318	1271	1.03
11	A	1255	1210	25.00
12	A	1201	1159	0.39
13	A	1149	1108	122.89
14	A	1077	1038	34.36
15	A	989	954	11.68
16	A	905	873	1.43
17	A	754	727	3.43
18	A	609	587	2.99
19	A	455	438	3.89
20	A	174	168	1.44
21	A	3122	3011	34.63
22	A	3052	2944	45.33
23	A	1454	1403	3.24
24	A	1281	1235	0.09
25	A	1236	1192	0.29
26	A	1230	1187	0.16
27	A	1178	1136	0.07
28	A	1048	1011	7.34
29	A	940	907	4.59
30	A	930	897	0.06
31	A	779	752	0.62
32	A	397	383	36.85
33	A	301	290	66.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.661	0.000
C2	0.118	-0.444	1.082
C3	0.118	-0.444	-1.082
C4	0.652	-1.416	0.000
O5	-0.873	1.661	0.000
H6	1.075	1.200	0.000
H7	0.710	-0.280	1.992
H8	-0.912	-0.701	1.369
H9	0.710	-0.280	-1.992
H10	-0.912	-0.701	-1.369
H11	1.749	-1.461	0.000
H12	0.258	-2.439	0.000
H13	-1.736	1.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5462	1.5462	2.1446	1.4073	1.0987	2.2808	2.1889	2.2808	2.1889	2.6765	3.1035	1.9393
C2	1.5462		2.1634	1.5493	2.5651	2.1884	1.0975	1.1004	3.1339	2.6711	2.2055	2.2742	2.7223
C3	1.5462	2.1634		1.5493	2.5651	2.1884	3.1339	2.6711	1.0975	1.1004	2.2055	2.2742	2.7223
C4	2.1446	1.5493	1.5493		3.4335	2.6502	2.2934	2.1985	2.2934	2.1985	1.0976	1.0963	3.5647
O5	1.4073	2.5651	2.5651	3.4335		2.0016	3.1994	2.7299	3.1994	2.7299	4.0764	4.2530	0.9640
H6	1.0987	2.1884	2.1884	2.6502	2.0016		2.5083	3.0725	2.5083	3.0725	2.7454	3.7300	2.8112
H7	2.2808	1.0975	3.1339	2.2934	3.1994	2.5083		1.7876	3.9831	3.7553	2.5379	2.9717	3.4970
H8	2.1889	1.1004	2.6711	2.1985	2.7299	3.0725	1.7876		3.7553	2.7383	3.0878	2.5036	2.5068
H9	2.2808	3.1339	1.0975	2.2934	3.1994	2.5083	3.9831	3.7553		1.7876	2.5379	2.9717	3.4970
H10	2.1889	2.6711	1.1004	2.1985	2.7299	3.0725	3.7553	2.7383	1.7876		3.0878	2.5036	2.5068
H11	2.6765	2.2055	2.2055	1.0976	4.0764	2.7454	2.5379	3.0878	2.5379	3.0878		1.7824	4.4033
H12	3.1035	2.2742	2.2742	1.0963	4.2530	3.7300	2.9717	2.5036	2.9717	2.5036	1.7824		4.1769
H13	1.9393	2.7223	2.7223	3.5647	0.9640	2.8112	3.4970	2.5068	3.4970	2.5068	4.4033	4.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.705	C1	C2	H7	118.264
C1	C2	H8	110.468	C1	C3	C4	87.705
C1	C3	H9	118.264	C1	C3	H10	110.468
C1	O5	H13	108.284	C2	C1	C3	88.789
C2	C1	O5	120.497	C2	C1	H6	110.526
C2	C4	C3	88.563	C2	C4	H11	111.731
C2	C4	H12	117.519	C3	C1	O5	120.497
C3	C1	H6	110.526	C3	C4	H11	111.731
C3	C4	H12	117.519	C4	C2	H7	119.119
C4	C2	H8	111.009	C4	C3	H9	119.119
C4	C3	H10	111.009	O5	C1	H6	105.359
H7	C2	H8	108.845	H9	C3	H10	108.845
H11	C4	H12	108.663

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/aug-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	0.966
2	C	0.720
3	C	0.720
4	C	0.859
5	O	-0.551
6	H	-0.490
7	H	-0.355
8	H	-0.410
9	H	-0.355
10	H	-0.410
11	H	-0.400
12	H	-0.374
13	H	0.079

	x	y	z
x	7.587	-0.582	0.000
y	-0.582	8.161	0.000
z	0.000	0.000	8.047

<r²>	116.094
(<r²>)^1/2	10.775

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)