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	hartrees
Energy at 0K	-231.670676
Energy at 298.15K	-231.680501
HF Energy	-230.948873
Nuclear repulsion energy	185.121947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3538	16.52
2	A	3205	3019	42.19
3	A	3187	3003	16.94
4	A	3148	2966	15.93
5	A	3138	2956	23.59
6	A	3113	2934	13.67
7	A	1575	1484	5.56
8	A	1552	1462	6.61
9	A	1472	1387	67.32
10	A	1373	1294	1.75
11	A	1306	1230	25.48
12	A	1253	1181	0.05
13	A	1186	1117	87.75
14	A	1116	1052	68.74
15	A	1019	961	15.30
16	A	944	889	2.50
17	A	785	740	3.93
18	A	621	585	2.74
19	A	476	449	4.72
20	A	212	200	2.28
21	A	3187	3003	28.05
22	A	3110	2930	27.90
23	A	1537	1448	1.65
24	A	1341	1264	0.47
25	A	1292	1218	0.83
26	A	1280	1206	0.09
27	A	1220	1149	0.01
28	A	1080	1017	10.64
29	A	972	916	5.76
30	A	958	903	0.10
31	A	818	771	1.03
32	A	403	379	55.62
33	A	321	303	71.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	0.652	0.000
C2	0.105	-0.453	1.074
C3	0.105	-0.453	-1.074
C4	0.703	-1.387	0.000
O5	-0.882	1.660	0.000
H6	1.062	1.181	0.000
H7	0.651	-0.282	2.005
H8	-0.925	-0.745	1.311
H9	0.651	-0.282	-2.005
H10	-0.925	-0.745	-1.311
H11	1.795	-1.346	0.000
H12	0.391	-2.433	0.000
H13	-1.745	1.211	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5407	1.5407	2.1251	1.4108	1.0941	2.2782	2.1753	2.2782	2.1753	2.6171	3.0989	1.9324
C2	1.5407		2.1471	1.5436	2.5675	2.1771	1.0930	1.0963	3.1311	2.6139	2.1926	2.2710	2.7098
C3	1.5407	2.1471		1.5436	2.5675	2.1771	3.1311	2.6139	1.0930	1.0963	2.1926	2.2710	2.7098
C4	2.1251	1.5436	1.5436		3.4348	2.5932	2.2897	2.1864	2.2897	2.1864	1.0932	1.0921	3.5696
O5	1.4108	2.5675	2.5675	3.4348		2.0028	3.1847	2.7400	3.1847	2.7400	4.0255	4.2871	0.9728
H6	1.0941	2.1771	2.1771	2.5932	2.0028		2.5159	3.0626	2.5159	3.0626	2.6309	3.6766	2.8078
H7	2.2782	1.0930	3.1311	2.2897	3.1847	2.5159		1.7828	4.0096	3.7005	2.5417	2.9523	3.4626
H8	2.1753	1.0963	2.6139	2.1864	2.7400	3.0626	1.7828		3.7005	2.6225	3.0787	2.5101	2.4938
H9	2.2782	3.1311	1.0930	2.2897	3.1847	2.5159	4.0096	3.7005		1.7828	2.5417	2.9523	3.4626
H10	2.1753	2.6139	1.0963	2.1864	2.7400	3.0626	3.7005	2.6225	1.7828		3.0787	2.5101	2.4938
H11	2.6171	2.1926	2.1926	1.0932	4.0255	2.6309	2.5417	3.0787	2.5417	3.0787		1.7766	4.3670
H12	3.0989	2.2710	2.2710	1.0921	4.2871	3.6766	2.9523	2.5101	2.9523	2.5101	1.7766		4.2243
H13	1.9324	2.7098	2.7098	3.5696	0.9728	2.8078	3.4626	2.4938	3.4626	2.4938	4.3670	4.2243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.101	C1	C2	H7	118.789
C1	C2	H8	110.021	C1	C3	C4	87.101
C1	C3	H9	118.789	C1	C3	H10	110.021
C1	O5	H13	106.891	C2	C1	C3	88.343
C2	C1	O5	120.831	C2	C1	H6	110.290
C2	C4	C3	88.128	C2	C4	H11	111.367
C2	C4	H12	117.979	C3	C1	O5	120.831
C3	C1	H6	110.290	C3	C4	H11	111.367
C3	C4	H12	117.979	C4	C2	H7	119.571
C4	C2	H8	110.690	C4	C3	H9	119.571
C4	C3	H10	110.690	O5	C1	H6	105.482
H7	C2	H8	109.036	H9	C3	H10	109.036
H11	C4	H12	108.772

All results from a given calculation for C₄H₈O (Cyclobutanol)

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)