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	hartrees
Energy at 0K	-232.439044
Energy at 298.15K	-232.448692
Nuclear repulsion energy	184.065858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3645	12.32
2	A	3116	3023	60.87
3	A	3097	3005	21.56
4	A	3059	2967	20.52
5	A	3057	2966	28.97
6	A	3034	2943	20.53
7	A	1485	1440	10.78
8	A	1456	1412	5.75
9	A	1427	1384	68.28
10	A	1329	1289	0.98
11	A	1256	1218	17.29
12	A	1205	1169	0.22
13	A	1149	1114	131.59
14	A	1078	1046	26.96
15	A	982	952	9.69
16	A	898	871	0.28
17	A	750	727	4.02
18	A	611	592	2.66
19	A	452	438	4.50
20	A	169	164	1.52
21	A	3097	3004	35.31
22	A	3029	2938	42.74
23	A	1442	1398	1.39
24	A	1282	1244	1.73
25	A	1242	1205	0.27
26	A	1231	1194	0.39
27	A	1175	1139	0.00
28	A	1035	1004	8.19
29	A	932	904	6.31
30	A	919	891	0.14
31	A	778	754	0.46
32	A	398	386	47.80
33	A	309	299	59.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.666	0.000
C2	0.118	-0.445	1.085
C3	0.118	-0.445	-1.085
C4	0.647	-1.423	0.000
O5	-0.868	1.668	0.000
H6	1.080	1.204	0.000
H7	0.713	-0.286	1.998
H8	-0.917	-0.695	1.376
H9	0.713	-0.286	-1.998
H10	-0.917	-0.695	-1.376
H11	1.746	-1.477	0.000
H12	0.247	-2.448	0.000
H13	-1.731	1.225	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5533	1.5533	2.1556	1.4055	1.1022	2.2918	2.1954	2.2918	2.1954	2.6920	3.1166	1.9314
C2	1.5533		2.1705	1.5539	2.5716	2.1961	1.1007	1.1040	3.1438	2.6822	2.2124	2.2815	2.7176
C3	1.5533	2.1705		1.5539	2.5716	2.1961	3.1438	2.6822	1.1007	1.1040	2.2124	2.2815	2.7176
C4	2.1556	1.5539	1.5539		3.4422	2.6631	2.2996	2.2067	2.2996	2.2067	1.1011	1.0995	3.5591
O5	1.4055	2.5716	2.5716	3.4422		2.0029	3.2108	2.7349	3.2108	2.7349	4.0898	4.2635	0.9692
H6	1.1022	2.1961	2.1961	2.6631	2.0029		2.5194	3.0808	2.5194	3.0808	2.7630	3.7457	2.8111
H7	2.2918	1.1007	3.1438	2.2996	3.2108	2.5194		1.7916	3.9955	3.7694	2.5451	2.9798	3.4996
H8	2.1954	1.1040	2.6822	2.2067	2.7349	3.0808	1.7916		3.7694	2.7528	3.0983	2.5138	2.4990
H9	2.2918	3.1438	1.1007	2.2996	3.2108	2.5194	3.9955	3.7694		1.7916	2.5451	2.9798	3.4996
H10	2.1954	2.6822	1.1040	2.2067	2.7349	3.0808	3.7694	2.7528	1.7916		3.0983	2.5138	2.4990
H11	2.6920	2.2124	2.2124	1.1011	4.0898	2.7630	2.5451	3.0983	2.5451	3.0983		1.7862	4.4038
H12	3.1166	2.2815	2.2815	1.0995	4.2635	3.7457	2.9798	2.5138	2.9798	2.5138	1.7862		4.1713
H13	1.9314	2.7176	2.7176	3.5591	0.9692	2.8111	3.4996	2.4990	3.4996	2.4990	4.4038	4.1713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.855	C1	C2	H7	118.436
C1	C2	H8	110.270	C1	C3	C4	87.855
C1	C3	H9	118.436	C1	C3	H10	110.270
C1	O5	H13	107.424	C2	C1	C3	88.642
C2	C1	O5	120.639	C2	C1	H6	110.427
C2	C4	C3	88.600	C2	C4	H11	111.747
C2	C4	H12	117.572	C3	C1	O5	120.639
C3	C1	H6	110.427	C3	C4	H11	111.747
C3	C4	H12	117.572	C4	C2	H7	119.073
C4	C2	H8	111.117	C4	C3	H9	119.073
C4	C3	H10	111.117	O5	C1	H6	105.376
H7	C2	H8	108.703	H9	C3	H10	108.703
H11	C4	H12	108.526

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/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	0.085
2	C	0.016
3	C	0.016
4	C	-0.029
5	O	-0.248
6	H	0.002
7	H	0.008
8	H	-0.005
9	H	0.008
10	H	-0.005
11	H	0.015
12	H	0.006
13	H	0.131

	x	y	z	Total
	-0.368	-1.364	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	6.914	-0.329	0.000
y	-0.329	6.910	0.000
z	0.000	0.000	6.840

<r²>	115.948
(<r²>)^1/2	10.768

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)