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	hartrees
Energy at 0K	-232.173702
Energy at 298.15K	-232.183431
Nuclear repulsion energy	185.233929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3605	10.33
2	A	3165	3010	54.03
3	A	3147	2993	20.85
4	A	3110	2958	18.88
5	A	3104	2952	28.68
6	A	3077	2926	19.63
7	A	1540	1464	8.71
8	A	1513	1439	6.13
9	A	1458	1386	77.51
10	A	1362	1295	0.98
11	A	1287	1224	24.44
12	A	1233	1172	0.19
13	A	1180	1123	118.65
14	A	1099	1045	45.33
15	A	1008	958	8.95
16	A	924	879	1.66
17	A	769	732	3.42
18	A	613	583	2.59
19	A	462	440	4.87
20	A	188	179	1.91
21	A	3147	2993	37.51
22	A	3072	2921	35.88
23	A	1498	1425	1.59
24	A	1315	1251	0.71
25	A	1269	1207	0.86
26	A	1260	1199	0.12
27	A	1204	1145	0.00
28	A	1064	1012	10.44
29	A	957	910	5.38
30	A	947	900	0.91
31	A	796	757	1.03
32	A	408	388	55.76
33	A	317	301	65.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.658	0.000
C2	0.110	-0.447	1.076
C3	0.110	-0.447	-1.076
C4	0.671	-1.401	0.000
O5	-0.868	1.659	0.000
H6	1.070	1.186	0.000
H7	0.677	-0.284	1.997
H8	-0.920	-0.720	1.340
H9	0.677	-0.284	-1.997
H10	-0.920	-0.720	-1.340
H11	1.766	-1.408	0.000
H12	0.317	-2.435	0.000
H13	-1.729	1.218	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5431	1.5431	2.1345	1.3985	1.0952	2.2804	2.1813	2.2804	2.1813	2.6479	3.1000	1.9216
C2	1.5431		2.1523	1.5435	2.5592	2.1786	1.0941	1.0979	3.1297	2.6407	2.1961	2.2693	2.7041
C3	1.5431	2.1523		1.5435	2.5592	2.1786	3.1297	2.6407	1.0941	1.0979	2.1961	2.2693	2.7041
C4	2.1345	1.5435	1.5435		3.4248	2.6168	2.2882	2.1892	2.2882	2.1892	1.0946	1.0931	3.5524
O5	1.3985	2.5592	2.5592	3.4248		1.9943	3.1861	2.7310	3.1861	2.7310	4.0420	4.2613	0.9670
H6	1.0952	2.1786	2.1786	2.6168	1.9943		2.5108	3.0641	2.5108	3.0641	2.6849	3.6977	2.7985
H7	2.2804	1.0941	3.1297	2.2882	3.1861	2.5108		1.7817	3.9947	3.7256	2.5370	2.9569	3.4691
H8	2.1813	1.0979	2.6407	2.1892	2.7310	3.0641	1.7817		3.7256	2.6800	3.0797	2.5029	2.4914
H9	2.2804	3.1297	1.0941	2.2882	3.1861	2.5108	3.9947	3.7256		1.7817	2.5370	2.9569	3.4691
H10	2.1813	2.6407	1.0979	2.1892	2.7310	3.0641	3.7256	2.6800	1.7817		3.0797	2.5029	2.4914
H11	2.6479	2.1961	2.1961	1.0946	4.0420	2.6849	2.5370	3.0797	2.5370	3.0797		1.7764	4.3711
H12	3.1000	2.2693	2.2693	1.0931	4.2613	3.6977	2.9569	2.5029	2.9569	2.5029	1.7764		4.1865
H13	1.9216	2.7041	2.7041	3.5524	0.9670	2.7985	3.4691	2.4914	3.4691	2.4914	4.3711	4.1865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.501	C1	C2	H7	118.707
C1	C2	H8	110.226	C1	C3	C4	87.501
C1	C3	H9	118.707	C1	C3	H10	110.226
C1	O5	H13	107.243	C2	C1	C3	88.439
C2	C1	O5	120.837	C2	C1	H6	110.177
C2	C4	C3	88.408	C2	C4	H11	111.573
C2	C4	H12	117.778	C3	C1	O5	120.837
C3	C1	H6	110.177	C3	C4	H11	111.573
C3	C4	H12	117.778	C4	C2	H7	119.366
C4	C2	H8	110.821	C4	C3	H9	119.366
C4	C3	H10	110.821	O5	C1	H6	105.567
H7	C2	H8	108.744	H9	C3	H10	108.744
H11	C4	H12	108.591

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HSEh1PBE/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	0.114
2	C	-0.355
3	C	-0.355
4	C	-0.343
5	O	-0.626
6	H	0.168
7	H	0.172
8	H	0.155
9	H	0.172
10	H	0.155
11	H	0.174
12	H	0.170
13	H	0.397

	x	y	z	Total
	-0.367	-1.572	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	6.548	-0.315	0.000
y	-0.315	6.479	0.000
z	0.000	0.000	6.334

<r²>	114.964
(<r²>)^1/2	10.722

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)