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	hartrees
Energy at 0K	-232.350692
Energy at 298.15K	-232.360176
Nuclear repulsion energy	182.288675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3638	10.78
2	A	3048	3042	68.40
3	A	3028	3022	23.08
4	A	2999	2994	11.06
5	A	2992	2986	35.70
6	A	2971	2965	16.52
7	A	1460	1457	4.38
8	A	1437	1435	4.43
9	A	1378	1375	52.47
10	A	1272	1269	1.54
11	A	1206	1204	16.87
12	A	1167	1165	0.86
13	A	1063	1061	142.95
14	A	1045	1043	12.90
15	A	932	931	19.70
16	A	863	861	0.21
17	A	725	724	3.22
18	A	595	594	4.08
19	A	438	437	3.48
20	A	159	159	1.28
21	A	3028	3022	36.13
22	A	2966	2961	51.33
23	A	1423	1421	2.27
24	A	1237	1234	0.23
25	A	1200	1197	0.13
26	A	1192	1190	0.12
27	A	1139	1136	0.19
28	A	996	994	4.79
29	A	900	898	6.00
30	A	876	874	0.01
31	A	758	757	0.49
32	A	379	378	38.49
33	A	297	297	56.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	0.671	0.000
C2	0.130	-0.445	1.098
C3	0.130	-0.445	-1.098
C4	0.632	-1.448	0.000
O5	-0.886	1.682	0.000
H6	1.082	1.232	0.000
H7	0.753	-0.285	1.995
H8	-0.903	-0.679	1.417
H9	0.753	-0.285	-1.995
H10	-0.903	-0.679	-1.417
H11	1.732	-1.543	0.000
H12	0.189	-2.458	0.000
H13	-1.755	1.237	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5653	1.5653	2.1775	1.4334	1.1045	2.2985	2.2132	2.2985	2.2132	2.7329	3.1294	1.9684
C2	1.5653		2.1952	1.5692	2.6002	2.2186	1.1041	1.1066	3.1589	2.7284	2.2307	2.2935	2.7546
C3	1.5653	2.1952		1.5692	2.6002	2.2186	3.1589	2.7284	1.1041	1.1066	2.2307	2.2935	2.7546
C4	2.1775	1.5692	1.5692		3.4784	2.7173	2.3124	2.2257	2.3124	2.2257	1.1039	1.1029	3.5925
O5	1.4334	2.6002	2.6002	3.4784		2.0184	3.2461	2.7537	3.2461	2.7537	4.1539	4.2770	0.9763
H6	1.1045	2.2186	2.2186	2.7173	2.0184		2.5280	3.0983	2.5280	3.0983	2.8506	3.7963	2.8367
H7	2.2985	1.1041	3.1589	2.3124	3.2461	2.5280		1.7981	3.9904	3.8129	2.5537	3.0032	3.5481
H8	2.2132	1.1066	2.7284	2.2257	2.7537	3.0983	1.7981		3.8129	2.8332	3.1137	2.5223	2.5308
H9	2.2985	3.1589	1.1041	2.3124	3.2461	2.5280	3.9904	3.8129		1.7981	2.5537	3.0032	3.5481
H10	2.2132	2.7284	1.1066	2.2257	2.7537	3.0983	3.8129	2.8332	1.7981		3.1137	2.5223	2.5308
H11	2.7329	2.2307	2.2307	1.1039	4.1539	2.8506	2.5537	3.1137	2.5537	3.1137		1.7934	4.4596
H12	3.1294	2.2935	2.2935	1.1029	4.2770	3.7963	3.0032	2.5223	3.0032	2.5223	1.7934		4.1750
H13	1.9684	2.7546	2.7546	3.5925	0.9763	2.8367	3.5481	2.5308	3.5481	2.5308	4.4596	4.1750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.004	C1	C2	H7	117.838
C1	C2	H8	110.680	C1	C3	C4	88.004
C1	C3	H9	117.838	C1	C3	H10	110.680
C1	O5	H13	108.039	C2	C1	C3	89.050
C2	C1	O5	120.187	C2	C1	H6	111.228
C2	C4	C3	88.773	C2	C4	H11	111.955
C2	C4	H12	117.184	C3	C1	O5	120.187
C3	C1	H6	111.228	C3	C4	H11	111.955
C3	C4	H12	117.184	C4	C2	H7	118.732
C4	C2	H8	111.393	C4	C3	H9	118.732
C4	C3	H10	111.393	O5	C1	H6	104.626
H7	C2	H8	108.850	H9	C3	H10	108.850
H11	C4	H12	108.717

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: BLYP/aug-cc-pVDZ

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	1.220
2	C	1.203
3	C	1.203
4	C	1.367
5	O	-0.473
6	H	-0.767
7	H	-0.611
8	H	-0.653
9	H	-0.611
10	H	-0.653
11	H	-0.648
12	H	-0.629
13	H	0.052

	x	y	z	Total
	-0.116	-1.663	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	8.058	-0.678	0.000
y	-0.678	8.803	0.000
z	0.000	0.000	8.664

<r²>	119.124
(<r²>)^1/2	10.914

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)