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	hartrees
Energy at 0K	-232.226535
Energy at 298.15K	-232.236038
HF Energy	-232.226535
Nuclear repulsion energy	184.102985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3651	11.32
2	A'	3057	3020	49.96
3	A'	3038	3001	19.66
4	A'	3000	2964	29.79
5	A'	2995	2959	20.11
6	A'	2975	2939	12.27
7	A'	1456	1438	7.04
8	A'	1435	1418	6.38
9	A'	1381	1364	57.31
10	A'	1287	1271	0.99
11	A'	1216	1202	25.37
12	A'	1173	1159	0.49
13	A'	1100	1087	114.80
14	A'	1047	1035	45.96
15	A'	959	947	16.00
16	A'	880	870	0.66
17	A'	732	723	3.25
18	A'	587	580	2.90
19	A'	441	436	3.82
20	A'	172	170	1.46
21	A"	3039	3002	37.85
22	A"	2972	2936	40.11
23	A"	1418	1401	2.92
24	A"	1241	1226	0.02
25	A"	1206	1191	0.23
26	A"	1197	1182	0.29
27	A"	1141	1127	0.10
28	A"	1011	998	6.71
29	A"	913	902	5.41
30	A"	897	886	0.42
31	A"	761	752	0.67
32	A"	389	384	37.00
33	A"	280	277	63.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.664	0.000
C2	0.118	-0.446	1.085
C3	0.118	-0.446	-1.085
C4	0.650	-1.423	0.000
O5	-0.869	1.669	0.000
H6	1.079	1.197	0.000
H7	0.710	-0.287	1.995
H8	-0.914	-0.699	1.373
H9	0.710	-0.287	-1.995
H10	-0.914	-0.699	-1.373
H11	1.746	-1.472	0.000
H12	0.254	-2.444	0.000
H13	-1.739	1.245	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5520	1.5520	2.1534	1.4079	1.0992	2.2880	2.1924	2.2880	2.1924	2.6863	3.1113	1.9454
C2	1.5520		2.1695	1.5537	2.5732	2.1907	1.0974	1.1002	3.1401	2.6776	2.2096	2.2780	2.7354
C3	1.5520	2.1695		1.5537	2.5732	2.1907	3.1401	2.6776	1.0974	1.1002	2.2096	2.2780	2.7354
C4	2.1534	1.5537	1.5537		3.4442	2.6541	2.2961	2.2034	2.2961	2.2034	1.0973	1.0959	3.5808
O5	1.4079	2.5732	2.5732	3.4442		2.0040	3.2088	2.7375	3.2088	2.7375	4.0870	4.2636	0.9684
H6	1.0992	2.1907	2.1907	2.6541	2.0040		2.5134	3.0740	2.5134	3.0740	2.7512	3.7334	2.8185
H7	2.2880	1.0974	3.1401	2.2961	3.2088	2.5134		1.7865	3.9896	3.7617	2.5412	2.9734	3.5105
H8	2.1924	1.1002	2.6776	2.2034	2.7375	3.0740	1.7865		3.7617	2.7468	3.0917	2.5093	2.5189
H9	2.2880	3.1401	1.0974	2.2961	3.2088	2.5134	3.9896	3.7617		1.7865	2.5412	2.9734	3.5105
H10	2.1924	2.6776	1.1002	2.2034	2.7375	3.0740	3.7617	2.7468	1.7865		3.0917	2.5093	2.5189
H11	2.6863	2.2096	2.2096	1.0973	4.0870	2.7512	2.5412	3.0917	2.5412	3.0917		1.7808	4.4193
H12	3.1113	2.2780	2.2780	1.0959	4.2636	3.7334	2.9734	2.5093	2.9734	2.5093	1.7808		4.1931
H13	1.9454	2.7354	2.7354	3.5808	0.9684	2.8185	3.5105	2.5189	3.5105	2.5189	4.4193	4.1931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.795	C1	C2	H7	118.434
C1	C2	H8	110.347	C1	C3	C4	87.795
C1	C3	H9	118.434	C1	C3	H10	110.347
C1	O5	H13	108.491	C2	C1	C3	88.688
C2	C1	O5	120.692	C2	C1	H6	110.280
C2	C4	C3	88.564	C2	C4	H11	111.771
C2	C4	H12	117.535	C3	C1	O5	120.692
C3	C1	H6	110.280	C3	C4	H11	111.771
C3	C4	H12	117.535	C4	C2	H7	119.010
C4	C2	H8	111.091	C4	C3	H9	119.010
C4	C3	H10	111.091	O5	C1	H6	105.470
H7	C2	H8	108.761	H9	C3	H10	108.761
H11	C4	H12	108.577

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: PBEPBE/Def2TZVPP

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	0.113
2	C	-0.127
3	C	-0.127
4	C	-0.112
5	O	-0.314
6	H	0.054
7	H	0.065
8	H	0.040
9	H	0.065
10	H	0.040
11	H	0.062
12	H	0.061
13	H	0.180

	x	y	z	Total
	-0.269	-1.515	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	7.660	-0.547	0.000
y	-0.547	8.085	0.000
z	0.000	0.000	7.957

<r²>	116.724
(<r²>)^1/2	10.804

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)