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	hartrees
Energy at 0K	-232.064963
Energy at 298.15K	-232.074523
Nuclear repulsion energy	182.159582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3445	3.87
2	A	3094	3051	63.36
3	A	3077	3034	11.05
4	A	3045	3003	12.39
5	A	3024	2983	28.42
6	A	2999	2958	20.73
7	A	1498	1477	4.48
8	A	1485	1464	7.57
9	A	1388	1369	35.66
10	A	1310	1292	1.80
11	A	1239	1222	22.54
12	A	1201	1184	0.04
13	A	1093	1078	42.76
14	A	1055	1041	99.70
15	A	951	938	27.46
16	A	891	879	2.28
17	A	746	736	6.82
18	A	596	588	3.31
19	A	435	429	5.16
20	A	164	162	2.13
21	A	3075	3033	33.52
22	A	2994	2953	36.25
23	A	1467	1447	4.24
24	A	1271	1253	0.02
25	A	1247	1230	0.49
26	A	1222	1205	0.26
27	A	1169	1153	0.03
28	A	1019	1005	9.97
29	A	928	916	13.37
30	A	910	898	0.36
31	A	782	772	1.29
32	A	387	382	95.94
33	A	316	311	51.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.665	0.000
C2	0.125	-0.453	1.094
C3	0.125	-0.453	-1.094
C4	0.654	-1.439	0.000
O5	-0.888	1.694	0.000
H6	1.076	1.219	0.000
H7	0.725	-0.291	2.003
H8	-0.911	-0.705	1.389
H9	0.725	-0.291	-2.003
H10	-0.911	-0.705	-1.389
H11	1.755	-1.497	0.000
H12	0.247	-2.460	0.000
H13	-1.776	1.257	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5641	1.5641	2.1688	1.4441	1.1015	2.2987	2.2085	2.2987	2.2085	2.7074	3.1274	1.9912
C2	1.5641		2.1885	1.5651	2.6139	2.2135	1.1009	1.1060	3.1589	2.7025	2.2239	2.2896	2.7813
C3	1.5641	2.1885		1.5651	2.6139	2.2135	3.1589	2.7025	1.1009	1.1060	2.2239	2.2896	2.7813
C4	2.1688	1.5651	1.5651		3.4917	2.6912	2.3096	2.2179	2.3096	2.2179	1.1025	1.1003	3.6298
O5	1.4441	2.6139	2.6139	3.4917		2.0208	3.2483	2.7721	3.2483	2.7721	4.1434	4.3066	0.9899
H6	1.1015	2.2135	2.2135	2.6912	2.0208		2.5328	3.0954	2.5328	3.0954	2.7996	3.7722	2.8528
H7	2.2987	1.1009	3.1589	2.3096	3.2483	2.5328		1.7957	4.0057	3.7886	2.5549	2.9913	3.5585
H8	2.2085	1.1060	2.7025	2.2179	2.7721	3.0954	1.7957		3.7886	2.7782	3.1092	2.5204	2.5549
H9	2.2987	3.1589	1.1009	2.3096	3.2483	2.5328	4.0057	3.7886		1.7957	2.5549	2.9913	3.5585
H10	2.2085	2.7025	1.1060	2.2179	2.7721	3.0954	3.7886	2.7782	1.7957		3.1092	2.5204	2.5549
H11	2.7074	2.2239	2.2239	1.1025	4.1434	2.7996	2.5549	3.1092	2.5549	3.1092		1.7904	4.4784
H12	3.1274	2.2896	2.2896	1.1003	4.3066	3.7722	2.9913	2.5204	2.9913	2.5204	1.7904		4.2323
H13	1.9912	2.7813	2.7813	3.6298	0.9899	2.8528	3.5585	2.5549	3.5585	2.5549	4.4784	4.2323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.753	C1	C2	H7	118.169
C1	C2	H8	110.437	C1	C3	C4	87.753
C1	C3	H9	118.169	C1	C3	H10	110.437
C1	O5	H13	108.342	C2	C1	C3	88.795
C2	C1	O5	120.622	C2	C1	H6	111.093
C2	C4	C3	88.722	C2	C4	H11	111.786
C2	C4	H12	117.349	C3	C1	O5	120.622
C3	C1	H6	111.093	C3	C4	H11	111.786
C3	C4	H12	117.349	C4	C2	H7	119.035
C4	C2	H8	111.101	C4	C3	H9	119.035
C4	C3	H10	111.101	O5	C1	H6	104.284
H7	C2	H8	108.910	H9	C3	H10	108.910
H11	C4	H12	108.742

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/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	0.060
2	C	-0.301
3	C	-0.301
4	C	-0.299
5	O	-0.565
6	H	0.165
7	H	0.154
8	H	0.142
9	H	0.154
10	H	0.142
11	H	0.158
12	H	0.150
13	H	0.342

	x	y	z	Total
	-0.328	-1.878	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	6.774	-0.402	0.000
y	-0.402	6.680	0.000
z	0.000	0.000	6.319

<r²>	112.007
(<r²>)^1/2	10.583

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)