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	hartrees
Energy at 0K	-229.975151
Energy at 298.15K	-229.981773
Nuclear repulsion energy	167.964931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3041	11.25
2	A'	3066	3009	1.19
3	A'	3040	2983	17.49
4	A'	3011	2955	6.36
5	A'	1888	1853	260.85
6	A'	1457	1430	2.41
7	A'	1398	1371	3.00
8	A'	1201	1178	12.28
9	A'	1187	1165	1.70
10	A'	1063	1043	0.95
11	A'	994	976	3.13
12	A'	848	833	0.57
13	A'	726	712	6.07
14	A'	668	655	3.83
15	A'	385	378	0.12
16	A'	64	63	3.97
17	A"	3071	3013	2.08
18	A"	3007	2950	3.27
19	A"	1378	1352	26.96
20	A"	1239	1215	12.78
21	A"	1189	1167	1.88
22	A"	1144	1123	4.91
23	A"	1084	1064	91.99
24	A"	951	934	0.54
25	A"	916	899	0.05
26	A"	594	583	0.01
27	A"	451	443	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.397	1.827	0.000
C2	-0.088	0.663	0.000
C3	0.140	-0.368	1.096
C4	0.140	-0.368	-1.096
C5	0.140	-1.452	0.000
H6	-0.782	-2.054	0.000
H7	1.002	-2.136	0.000
H8	1.118	-0.225	1.590
H9	1.118	-0.225	-1.590
H10	-0.633	-0.412	1.883
H11	-0.633	-0.412	-1.883

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2042	2.5116	2.5116	3.3223	3.9001	4.2023	3.0062	3.0062	2.9348	2.9348
C2	1.2042		1.5221	1.5221	2.1270	2.8044	3.0035	2.1849	2.1849	2.2354	2.2354
C3	2.5116	1.5221		2.1921	1.5412	2.2122	2.2513	1.1055	2.8626	1.1035	3.0777
C4	2.5116	1.5221	2.1921		1.5412	2.2122	2.2513	2.8626	1.1055	3.0777	1.1035
C5	3.3223	2.1270	1.5412	1.5412		1.1013	1.1005	2.2341	2.2341	2.2853	2.2853
H6	3.9001	2.8044	2.2122	2.2122	1.1013		1.7860	3.0799	3.0799	2.5028	2.5028
H7	4.2023	3.0035	2.2513	2.2513	1.1005	1.7860		2.4885	2.4885	3.0311	3.0311
H8	3.0062	2.1849	1.1055	2.8626	2.2341	3.0799	2.4885		3.1807	1.7850	3.8940
H9	3.0062	2.1849	2.8626	1.1055	2.2341	3.0799	2.4885	3.1807		3.8940	1.7850
H10	2.9348	2.2354	1.1035	3.0777	2.2853	2.5028	3.0311	1.7850	3.8940		3.7655
H11	2.9348	2.2354	3.0777	1.1035	2.2853	2.5028	3.0311	3.8940	1.7850	3.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.889	O1	C2	C4	133.889
C2	C3	C5	87.947	C2	C3	H8	111.528
C2	C3	H10	115.809	C2	C4	C5	87.947
C2	C4	H9	111.528	C2	C4	H11	115.809
C3	C2	C4	92.126	C3	C5	C4	90.660
C3	C5	H6	112.620	C3	C5	H7	115.904
C4	C5	H6	112.620	C4	C5	H7	115.904
C5	C3	H8	114.140	C5	C3	H10	118.625
C5	C4	H9	114.140	C5	C4	H11	118.625
H6	C5	H7	108.413	H8	C3	H10	107.818
H9	C4	H11	107.818

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: LSDA/6-31G*

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
1	O	-0.365
2	C	0.368
3	C	-0.415
4	C	-0.415
5	C	-0.358
6	H	0.186
7	H	0.178
8	H	0.206
9	H	0.206
10	H	0.204
11	H	0.204

	x	y	z	Total
	0.748	-2.679	0.000	2.782
CHELPG
AIM
ESP

	x	y	z
x	5.238	-0.416	0.000
y	-0.416	6.897	0.000
z	0.000	0.000	6.524

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)