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	hartrees
Energy at 0K	-232.433977
Energy at 298.15K	-232.443646
Nuclear repulsion energy	185.269660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3687	17.43
2	A	3126	3006	55.32
3	A	3108	2989	19.75
4	A	3070	2952	20.39
5	A	3069	2951	27.25
6	A	3046	2929	14.87
7	A	1505	1447	8.25
8	A	1481	1424	5.78
9	A	1428	1373	65.36
10	A	1330	1279	0.77
11	A	1265	1216	25.74
12	A	1212	1165	0.39
13	A	1148	1104	124.80
14	A	1083	1041	41.29
15	A	988	950	11.41
16	A	908	873	0.94
17	A	756	727	3.75
18	A	606	583	2.89
19	A	453	436	4.03
20	A	176	169	1.49
21	A	3108	2989	37.02
22	A	3042	2926	40.35
23	A	1465	1409	2.77
24	A	1289	1240	0.09
25	A	1251	1203	0.24
26	A	1239	1191	0.40
27	A	1185	1140	0.05
28	A	1047	1007	8.41
29	A	942	906	5.87
30	A	926	890	0.02
31	A	785	754	0.59
32	A	399	384	36.93
33	A	291	280	68.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.659	0.000
C2	0.114	-0.445	1.077
C3	0.114	-0.445	-1.077
C4	0.661	-1.407	0.000
O5	-0.870	1.657	0.000
H6	1.069	1.188	0.000
H7	0.691	-0.283	1.988
H8	-0.911	-0.708	1.352
H9	0.691	-0.283	-1.988
H10	-0.911	-0.708	-1.352
H11	1.751	-1.435	0.000
H12	0.288	-2.430	0.000
H13	-1.730	1.229	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5424	1.5424	2.1370	1.4020	1.0918	2.2744	2.1787	2.2744	2.1787	2.6574	3.0938	1.9308
C2	1.5424		2.1550	1.5445	2.5591	2.1770	1.0900	1.0936	3.1235	2.6499	2.1954	2.2655	2.7140
C3	1.5424	2.1550		1.5445	2.5591	2.1770	3.1235	2.6499	1.0900	1.0936	2.1954	2.2655	2.7140
C4	2.1370	1.5445	1.5445		3.4255	2.6271	2.2838	2.1880	2.2838	2.1880	1.0905	1.0889	3.5592
O5	1.4020	2.5591	2.5591	3.4255		1.9952	3.1869	2.7246	3.1869	2.7246	4.0534	4.2483	0.9611
H6	1.0918	2.1770	2.1770	2.6271	1.9952		2.5020	3.0568	2.5020	3.0568	2.7099	3.7016	2.7999
H7	2.2744	1.0900	3.1235	2.2838	3.1869	2.5020		1.7756	3.9760	3.7286	2.5299	2.9535	3.4792
H8	2.1787	1.0936	2.6499	2.1880	2.7246	3.0568	1.7756		3.7286	2.7036	3.0729	2.4962	2.5002
H9	2.2744	3.1235	1.0900	2.2838	3.1869	2.5020	3.9760	3.7286		1.7756	2.5299	2.9535	3.4792
H10	2.1787	2.6499	1.0936	2.1880	2.7246	3.0568	3.7286	2.7036	1.7756		3.0729	2.4962	2.5002
H11	2.6574	2.1954	2.1954	1.0905	4.0534	2.7099	2.5299	3.0729	2.5299	3.0729		1.7696	4.3836
H12	3.0938	2.2655	2.2655	1.0889	4.2483	3.7016	2.9535	2.4962	2.9535	2.4962	1.7696		4.1790
H13	1.9308	2.7140	2.7140	3.5592	0.9611	2.7999	3.4792	2.5002	3.4792	2.5002	4.3836	4.1790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.618	C1	C2	H7	118.525
C1	C2	H8	110.327	C1	C3	C4	87.618
C1	C3	H9	118.525	C1	C3	H10	110.327
C1	O5	H13	108.130	C2	C1	C3	88.624
C2	C1	O5	120.639	C2	C1	H6	110.293
C2	C4	C3	88.472	C2	C4	H11	111.687
C2	C4	H12	117.652	C3	C1	O5	120.639
C3	C1	H6	110.293	C3	C4	H11	111.687
C3	C4	H12	117.652	C4	C2	H7	119.185
C4	C2	H8	110.914	C4	C3	H9	119.185
C4	C3	H10	110.914	O5	C1	H6	105.592
H7	C2	H8	108.815	H9	C3	H10	108.815
H11	C4	H12	108.578

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/cc-pVTZ

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	0.092
2	C	-0.179
3	C	-0.179
4	C	-0.164
5	O	-0.340
6	H	0.091
7	H	0.084
8	H	0.074
9	H	0.084
10	H	0.074
11	H	0.085
12	H	0.087
13	H	0.191

	x	y	z
x	7.217	-0.449	0.000
y	-0.449	7.522	0.000
z	0.000	0.000	7.432

<r²>	109.446
(<r²>)^1/2	10.462

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)