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	hartrees
Energy at 0K	-230.971981
Energy at 298.15K	-230.981966
Nuclear repulsion energy	185.731576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4139	3758	38.96
2	A	3269	2968	101.70
3	A	3253	2954	19.41
4	A	3227	2930	12.66
5	A	3207	2912	30.02
6	A	3186	2892	36.45
7	A	1623	1474	19.37
8	A	1584	1438	3.61
9	A	1559	1415	93.17
10	A	1437	1305	0.71
11	A	1382	1255	15.79
12	A	1307	1186	0.06
13	A	1260	1144	149.49
14	A	1172	1064	23.76
15	A	1049	952	7.88
16	A	972	883	1.05
17	A	808	733	5.89
18	A	658	597	3.31
19	A	490	445	4.91
20	A	193	175	1.80
21	A	3248	2949	44.96
22	A	3180	2887	51.04
23	A	1576	1431	2.13
24	A	1416	1286	2.80
25	A	1363	1237	0.42
26	A	1348	1224	0.24
27	A	1286	1168	0.04
28	A	1130	1026	12.36
29	A	1008	916	5.41
30	A	982	892	0.46
31	A	839	762	0.14
32	A	421	382	37.52
33	A	327	297	88.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	0.662	0.000
C2	0.115	-0.439	1.077
C3	0.115	-0.439	-1.077
C4	0.657	-1.407	0.000
O5	-0.869	1.642	0.000
H6	1.067	1.193	0.000
H7	0.697	-0.277	1.984
H8	-0.909	-0.701	1.361
H9	0.697	-0.277	-1.984
H10	-0.909	-0.701	-1.361
H11	1.748	-1.442	0.000
H12	0.278	-2.428	0.000
H13	-1.720	1.229	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5401	1.5401	2.1388	1.3888	1.0901	2.2716	2.1810	2.2716	2.1810	2.6635	3.0948	1.9204
C2	1.5401		2.1537	1.5461	2.5416	2.1749	1.0906	1.0941	3.1204	2.6567	2.1984	2.2681	2.7035
C3	1.5401	2.1537		1.5461	2.5416	2.1749	3.1204	2.6567	1.0906	1.0941	2.1984	2.2681	2.7035
C4	2.1388	1.5461	1.5461		3.4098	2.6321	2.2836	2.1915	2.2836	2.1915	1.0914	1.0895	3.5496
O5	1.3888	2.5416	2.5416	3.4098		1.9872	3.1746	2.7099	3.1746	2.7099	4.0449	4.2294	0.9459
H6	1.0901	2.1749	2.1749	2.6321	1.9872		2.4974	3.0565	2.4974	3.0565	2.7217	3.7064	2.7869
H7	2.2716	1.0906	3.1204	2.2836	3.1746	2.4974		1.7745	3.9687	3.7349	2.5292	2.9563	3.4717
H8	2.1810	1.0941	2.6567	2.1915	2.7099	3.0565	1.7745		3.7349	2.7215	3.0757	2.4992	2.4969
H9	2.2716	3.1204	1.0906	2.2836	3.1746	2.4974	3.9687	3.7349		1.7745	2.5292	2.9563	3.4717
H10	2.1810	2.6567	1.0941	2.1915	2.7099	3.0565	3.7349	2.7215	1.7745		3.0757	2.4992	2.4969
H11	2.6635	2.1984	2.1984	1.0914	4.0449	2.7217	2.5292	3.0757	2.5292	3.0757		1.7701	4.3774
H12	3.0948	2.2681	2.2681	1.0895	4.2294	3.7064	2.9563	2.4992	2.9563	2.4992	1.7701		4.1680
H13	1.9204	2.7035	2.7035	3.5496	0.9459	2.7869	3.4717	2.4969	3.4717	2.4969	4.3774	4.1680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.739	C1	C2	H7	118.422
C1	C2	H8	110.640	C1	C3	C4	87.739
C1	C3	H9	118.422	C1	C3	H10	110.640
C1	O5	H13	109.204	C2	C1	C3	88.724
C2	C1	O5	120.307	C2	C1	H6	110.386
C2	C4	C3	88.290	C2	C4	H11	111.760
C2	C4	H12	117.708	C3	C1	O5	120.307
C3	C1	H6	110.386	C3	C4	H11	111.760
C3	C4	H12	117.708	C4	C2	H7	118.995
C4	C2	H8	111.052	C4	C3	H9	118.995
C4	C3	H10	111.052	O5	C1	H6	105.944
H7	C2	H8	108.637	H9	C3	H10	108.637
H11	C4	H12	108.505

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	0.155	0.005
2	C	-0.031	-0.027
3	C	-0.031	0.095
4	C	-0.077	0.030
5	O	-0.355	0.021
6	H	0.028	-0.161
7	H	0.032	-0.077
8	H	0.018	0.441
9	H	0.032	0.022
10	H	0.018	0.039
11	H	0.036	-0.118
12	H	0.030	0.386
13	H	0.146	-0.657

	x	y	z	Total
	-0.306	-1.569	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	6.468	-0.272	0.000
y	-0.272	6.470	0.000
z	0.000	0.000	6.469

<r²>	108.791
(<r²>)^1/2	10.430

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)