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	hartrees
Energy at 0K	-42.927742
Energy at 298.15K	-42.937413
HF Energy	-42.263728
Nuclear repulsion energy	102.671328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3593	16.65
2	A	3204	3041	75.12
3	A	3182	3021	27.87
4	A	3151	2992	11.04
5	A	3120	2962	34.40
6	A	3101	2944	21.53
7	A	1546	1468	7.69
8	A	1514	1437	7.87
9	A	1447	1373	81.51
10	A	1345	1277	1.22
11	A	1273	1209	21.38
12	A	1218	1157	0.01
13	A	1158	1099	107.25
14	A	1088	1033	52.17
15	A	996	946	14.48
16	A	921	874	4.76
17	A	760	722	5.03
18	A	598	568	3.58
19	A	457	434	4.53
20	A	198	188	2.36
21	A	3182	3021	18.91
22	A	3098	2942	52.68
23	A	1506	1429	1.94
24	A	1320	1253	0.65
25	A	1265	1201	0.54
26	A	1244	1181	0.00
27	A	1192	1132	0.08
28	A	1071	1017	11.73
29	A	959	910	6.99
30	A	942	895	0.38
31	A	787	747	2.84
32	A	392	372	43.65
33	A	297	282	80.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.659	0.000
C2	0.113	-0.458	1.090
C3	0.113	-0.458	-1.090
C4	0.724	-1.403	0.000
O5	-0.883	1.684	0.000
H6	1.080	1.191	0.000
H7	0.670	-0.277	2.025
H8	-0.925	-0.762	1.324
H9	0.670	-0.277	-2.025
H10	-0.925	-0.762	-1.324
H11	1.827	-1.350	0.000
H12	0.406	-2.459	0.000
H13	-1.752	1.236	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5604	1.5604	2.1508	1.4288	1.1036	2.2993	2.2023	2.2993	2.2023	2.6407	3.1311	1.9517
C2	1.5604		2.1799	1.5672	2.6010	2.2000	1.1032	1.1065	3.1695	2.6453	2.2186	2.2973	2.7446
C3	1.5604	2.1799		1.5672	2.6010	2.2000	3.1695	2.6453	1.1032	1.1065	2.2186	2.2973	2.7446
C4	2.1508	1.5672	1.5672		3.4803	2.6178	2.3175	2.2102	2.3175	2.2102	1.1034	1.1025	3.6190
O5	1.4288	2.6010	2.6010	3.4803		2.0235	3.2181	2.7819	3.2181	2.7819	4.0677	4.3382	0.9774
H6	1.1036	2.2000	2.2000	2.6178	2.0235		2.5343	3.0961	2.5343	3.0961	2.6482	3.7108	2.8317
H7	2.2993	1.1032	3.1695	2.3175	3.2181	2.5343		1.8081	4.0499	3.7410	2.5671	2.9880	3.5005
H8	2.2023	1.1065	2.6453	2.2102	2.7819	3.0961	1.8081		3.7410	2.6484	3.1098	2.5302	2.5359
H9	2.2993	3.1695	1.1032	2.3175	3.2181	2.5343	4.0499	3.7410		1.8081	2.5671	2.9880	3.5005
H10	2.2023	2.6453	1.1065	2.2102	2.7819	3.0961	3.7410	2.6484	1.8081		3.1098	2.5302	2.5359
H11	2.6407	2.2186	2.2186	1.1034	4.0677	2.6482	2.5671	3.1098	2.5671	3.1098		1.8020	4.4151
H12	3.1311	2.2973	2.2973	1.1025	4.3382	3.7108	2.9880	2.5302	2.9880	2.5302	1.8020		4.2786
H13	1.9517	2.7446	2.7446	3.6190	0.9774	2.8317	3.5005	2.5359	3.5005	2.5359	4.4151	4.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	86.893	C1	C2	H7	118.350
C1	C2	H8	110.176	C1	C3	C4	86.893
C1	C3	H9	118.350	C1	C3	H10	110.176
C1	O5	H13	106.901	C2	C1	C3	88.620
C2	C1	O5	120.885	C2	C1	H6	110.171
C2	C4	C3	88.132	C2	C4	H11	111.164
C2	C4	H12	117.688	C3	C1	O5	120.885
C3	C1	H6	110.171	C3	C4	H11	111.164
C3	C4	H12	117.688	C4	C2	H7	119.406
C4	C2	H8	110.323	C4	C3	H9	119.406
C4	C3	H10	110.323	O5	C1	H6	105.355
H7	C2	H8	109.826	H9	C3	H10	109.826
H11	C4	H12	109.546

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2/CEP-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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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)