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	hartrees
Energy at 0K	-229.668133
Energy at 298.15K	-229.678012
Nuclear repulsion energy	183.652811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3490	8.04
2	A	3320	2996	65.57
3	A	3305	2983	5.06
4	A	3284	2964	8.81
5	A	3254	2937	23.61
6	A	3233	2918	19.00
7	A	1658	1497	4.50
8	A	1636	1476	8.32
9	A	1524	1376	58.37
10	A	1457	1315	1.42
11	A	1382	1247	26.29
12	A	1325	1196	1.13
13	A	1200	1083	107.74
14	A	1162	1049	68.10
15	A	1003	905	8.80
16	A	952	860	0.50
17	A	796	718	8.15
18	A	659	595	3.63
19	A	461	416	6.43
20	A	171	155	2.52
21	A	3299	2978	24.19
22	A	3228	2914	34.97
23	A	1624	1466	5.12
24	A	1433	1293	0.05
25	A	1402	1266	1.16
26	A	1373	1240	0.27
27	A	1301	1175	0.06
28	A	1124	1014	7.15
29	A	1003	905	24.44
30	A	937	846	0.32
31	A	844	762	0.95
32	A	397	358	68.86
33	A	344	310	96.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.671	0.000
C2	0.124	-0.445	1.094
C3	0.124	-0.445	-1.094
C4	0.653	-1.435	0.000
O5	-0.887	1.669	0.000
H6	1.064	1.198	0.000
H7	0.726	-0.286	1.975
H8	-0.892	-0.696	1.377
H9	0.726	-0.286	-1.975
H10	-0.892	-0.696	-1.377
H11	1.733	-1.484	0.000
H12	0.239	-2.431	0.000
H13	-1.764	1.262	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5626	1.5626	2.1718	1.4206	1.0777	2.2755	2.1897	2.2755	2.1897	2.6894	3.1041	1.9786
C2	1.5626		2.1874	1.5674	2.5859	2.1862	1.0791	1.0837	3.1312	2.6828	2.2055	2.2701	2.7708
C3	1.5626	2.1874		1.5674	2.5859	2.1862	3.1312	2.6828	1.0791	1.0837	2.2055	2.2701	2.7708
C4	2.1718	1.5674	1.5674		3.4653	2.6652	2.2865	2.1976	2.2865	2.1976	1.0809	1.0784	3.6225
O5	1.4206	2.5859	2.5859	3.4653		2.0073	3.2128	2.7361	3.2128	2.7361	4.0994	4.2517	0.9663
H6	1.0777	2.1862	2.1862	2.6652	2.0073		2.4931	3.0507	2.4931	3.0507	2.7641	3.7216	2.8289
H7	2.2755	1.0791	3.1312	2.2865	3.2128	2.4931		1.7728	3.9500	3.7442	2.5201	2.9565	3.5352
H8	2.1897	1.0837	2.6828	2.1976	2.7361	3.0507	1.7728		3.7442	2.7535	3.0669	2.4870	2.5479
H9	2.2755	3.1312	1.0791	2.2865	3.2128	2.4931	3.9500	3.7442		1.7728	2.5201	2.9565	3.5352
H10	2.1897	2.6828	1.0837	2.1976	2.7361	3.0507	3.7442	2.7535	1.7728		3.0669	2.4870	2.5479
H11	2.6894	2.2055	2.2055	1.0809	4.0994	2.7641	2.5201	3.0669	2.5201	3.0669		1.7690	4.4468
H12	3.1041	2.2701	2.2701	1.0784	4.2517	3.7216	2.9565	2.4870	2.9565	2.4870	1.7690		4.2018
H13	1.9786	2.7708	2.7708	3.6225	0.9663	2.8289	3.5352	2.5479	3.5352	2.5479	4.4468	4.2018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.872	C1	C2	H7	117.773
C1	C2	H8	110.363	C1	C3	C4	87.872
C1	C3	H9	117.773	C1	C3	H10	110.363
C1	O5	H13	110.533	C2	C1	C3	88.839
C2	C1	O5	120.109	C2	C1	H6	110.443
C2	C4	C3	88.494	C2	C4	H11	111.453
C2	C4	H12	116.972	C3	C1	O5	120.109
C3	C1	H6	110.443	C3	C4	H11	111.453
C3	C4	H12	116.972	C4	C2	H7	118.354
C4	C2	H8	110.648	C4	C3	H9	118.354
C4	C3	H10	110.648	O5	C1	H6	106.108
H7	C2	H8	110.100	H9	C3	H10	110.100
H11	C4	H12	110.015

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/3-21G*

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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Number	Element	Mulliken	CHELPG
1	C	0.118	0.046
2	C	-0.450	0.018
3	C	-0.450	0.019
4	C	-0.436	0.071
5	O	-0.682	0.077
6	H	0.239	-0.265
7	H	0.216	-0.031
8	H	0.212	0.420
9	H	0.216	0.065
10	H	0.212	0.088
11	H	0.223	-0.218
12	H	0.215	0.426
13	H	0.369	-0.716

	x	y	z	Total
	-0.276	-1.941	0.000	1.960
CHELPG	-0.177	1.402	1.084	1.781
AIM
ESP

	x	y	z
x	6.047	-0.278	0.000
y	-0.278	5.873	0.000
z	0.000	0.000	5.756

<r²>	109.133
(<r²>)^1/2	10.447

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)