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	hartrees
Energy at 0K	-228.107686
Energy at 298.15K	-228.117434
Nuclear repulsion energy	183.836877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4221	3447	23.08
2	A	3753	3065	1.97
3	A	3748	3060	1.45
4	A	3744	3057	0.23
5	A	3627	2961	0.51
6	A	3618	2955	0.87
7	A	3613	2950	0.99
8	A	3590	2931	10.23
9	A	1830	1494	0.22
10	A	1800	1470	1.17
11	A	1797	1467	0.02
12	A	1749	1428	6.04
13	A	1645	1343	31.60
14	A	1575	1286	2.10
15	A	1561	1275	17.67
16	A	1521	1242	4.07
17	A	1503	1227	5.02
18	A	1456	1189	0.15
19	A	1452	1186	3.83
20	A	1385	1130	2.95
21	A	1308	1068	8.48
22	A	1241	1014	6.11
23	A	1171	956	0.80
24	A	1170	955	1.06
25	A	1140	931	0.83
26	A	1059	864	0.50
27	A	923	754	0.43
28	A	912	745	0.71
29	A	767	626	1.10
30	A	476	388	7.75
31	A	411	335	11.01
32	A	336	274	76.16
33	A	120	98	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.120	0.020	-1.060
H2	-2.241	0.039	0.704
C3	-1.551	0.020	-0.135
H4	-0.618	1.902	0.688
H5	-0.174	1.525	-0.986
C6	-0.442	1.100	-0.022
H7	0.719	0.001	1.508
C8	0.564	-0.011	0.421
H9	-0.673	-1.874	0.725
H10	-0.213	-1.539	-0.955
C11	-0.475	-1.090	-0.000
H12	2.321	0.677	0.035
O13	1.803	-0.108	-0.280

	H1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	O13
H1		1.7683	1.0865	2.9763	2.4611	2.2489	3.8282	3.0661	2.9775	2.4655	2.2496	4.6210	4.0018
H2	1.7683		1.0866	2.4711	3.0552	2.2107	3.0677	2.8198	2.4739	3.0586	2.2114	4.6547	4.1646
C3	1.0865	1.0866		2.2563	2.2098	1.5512	2.8018	2.1869	2.2575	2.2119	1.5514	3.9306	3.3591
H4	2.9763	2.4711	2.2563		1.7729	1.0865	2.4647	2.2651	3.7769	3.8352	3.0737	3.2506	3.2921
H5	2.4611	3.0552	2.2098	1.7729		1.0868	3.0561	2.2104	3.8376	3.0646	2.8103	2.8263	2.6594
C6	2.2489	2.2107	1.5512	1.0865	1.0868		2.2132	1.5634	3.0747	2.8081	2.1897	2.7962	2.5623
H7	3.8282	3.0677	2.8018	2.4647	3.0561	2.2132		1.0974	2.4629	3.0501	2.2111	2.2786	2.0935
C8	3.0661	2.8198	2.1869	2.2651	2.2104	1.5634	1.0974		2.2566	2.1982	1.5558	1.9260	1.4269
H9	2.9775	2.4739	2.2575	3.7769	3.8376	3.0747	2.4629	2.2566		1.7729	1.0863	3.9932	3.2032
H10	2.4655	3.0586	2.2119	3.8352	3.0646	2.8081	3.0501	2.1982	1.7729		1.0867	3.5087	2.5630
C11	2.2496	2.2114	1.5514	3.0737	2.8103	2.1897	2.2111	1.5558	1.0863	1.0867		3.3073	2.4963
H12	4.6210	4.6547	3.9306	3.2506	2.8263	2.7962	2.2786	1.9260	3.9932	3.5087	3.3073		0.9912
O13	4.0018	4.1646	3.3591	3.2921	2.6594	2.5623	2.0935	1.4269	3.2032	2.5630	2.4963	0.9912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.546	C1	C2	H7	101.258
C1	C2	H8	80.317	C1	C3	C4	121.851
C1	C3	H9	121.854	C1	C3	H10	90.068
C1	O5	H13	102.733	C2	C1	C3	35.541
C2	C1	O5	90.991	C2	C1	H6	65.507
C2	C4	C3	26.070	C2	C4	H11	45.414
C2	C4	H12	108.110	C3	C1	O5	63.880
C3	C1	H6	38.360	C3	C4	H11	28.998
C3	C4	H12	89.186	C4	C2	H7	51.480
C4	C2	H8	50.165	C4	C3	H9	113.595
C4	C3	H10	118.254	O5	C1	H6	26.187
H7	C2	H8	20.941	H9	C3	H10	46.726
H11	C4	H12	62.987

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/STO-3G

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	H	0.056
2	H	0.056
3	C	-0.106
4	H	0.052
5	H	0.060
6	C	-0.122
7	H	0.043
8	C	0.072
9	H	0.055
10	H	0.067
11	C	-0.113
12	H	0.172
13	O	-0.291

	x	y	z	Total
	-0.393	1.019	0.875	1.399
CHELPG
AIM
ESP

	x	y	z
x	3.861	0.306	-0.025
y	0.306	3.381	0.074
z	-0.025	0.074	3.059

<r²>	115.000
(<r²>)^1/2	10.724

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)