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	hartrees
Energy at 0K	-230.957615
Energy at 298.15K	-230.964191
Nuclear repulsion energy	166.521968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3053	19.18
2	A'	3049	3017	3.79
3	A'	3026	2995	22.33
4	A'	2998	2967	6.66
5	A'	1837	1818	246.00
6	A'	1443	1428	0.53
7	A'	1388	1374	2.14
8	A'	1189	1177	3.98
9	A'	1181	1169	0.78
10	A'	1052	1041	0.24
11	A'	961	951	1.97
12	A'	826	818	2.01
13	A'	713	705	4.06
14	A'	658	651	1.60
15	A'	389	385	0.35
16	A'	52	51	3.26
17	A"	3054	3023	2.45
18	A"	2993	2962	12.15
19	A"	1370	1356	14.29
20	A"	1222	1210	9.46
21	A"	1187	1174	0.70
22	A"	1132	1121	1.58
23	A"	1040	1029	82.35
24	A"	918	909	1.66
25	A"	908	899	0.01
26	A"	588	582	0.02
27	A"	446	441	1.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.334	1.856	0.000
C2	0.075	0.679	0.000
C3	-0.118	-0.377	1.111
C4	-0.118	-0.377	-1.111
C5	-0.118	-1.473	0.000
H6	-0.986	-2.146	0.000
H7	0.797	-2.082	0.000
H8	0.676	-0.413	1.874
H9	0.676	-0.413	-1.874
H10	-1.083	-0.256	1.631
H11	-1.083	-0.256	-1.631

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2059	2.5347	2.5347	3.3598	4.2140	3.9659	2.9631	2.9631	3.0211	3.0211
C2	1.2059		1.5443	1.5443	2.1601	3.0170	2.8536	2.2502	2.2502	2.2076	2.2076
C3	2.5347	1.5443		2.2216	1.5606	2.2620	2.2315	1.1014	3.0883	1.1031	2.9089
C4	2.5347	1.5443	2.2216		1.5606	2.2620	2.2315	3.0883	1.1014	2.9089	1.1031
C5	3.3598	2.1601	1.5606	1.5606		1.0984	1.0992	2.2941	2.2941	2.2522	2.2522
H6	4.2140	3.0170	2.2620	2.2620	1.0984		1.7842	3.0451	3.0451	2.4980	2.4980
H7	3.9659	2.8536	2.2315	2.2315	1.0992	1.7842		2.5120	2.5120	3.0872	3.0872
H8	2.9631	2.2502	1.1014	3.0883	2.2941	3.0451	2.5120		3.7472	1.7827	3.9241
H9	2.9631	2.2502	3.0883	1.1014	2.2941	3.0451	2.5120	3.7472		3.9241	1.7827
H10	3.0211	2.2076	1.1031	2.9089	2.2522	2.4980	3.0872	1.7827	3.9241		3.2612
H11	3.0211	2.2076	2.9089	1.1031	2.2522	2.4980	3.0872	3.9241	1.7827	3.2612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.971	O1	C2	C4	133.971
C2	C3	C5	88.168	C2	C3	H8	115.522
C2	C3	H10	111.921	C2	C4	C5	88.168
C2	C4	H9	115.522	C2	C4	H11	111.921
C3	C2	C4	91.991	C3	C5	C4	90.760
C3	C5	H6	115.479	C3	C5	H7	112.916
C4	C5	H6	115.479	C4	C5	H7	112.916
C5	C3	H8	118.010	C5	C3	H10	114.362
C5	C4	H9	118.010	C5	C4	H11	114.362
H6	C5	H7	108.568	H8	C3	H10	107.931
H9	C4	H11	107.931

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.261
2	C	0.379
3	C	-0.350
4	C	-0.350
5	C	-0.238
6	H	0.122
7	H	0.127
8	H	0.141
9	H	0.141
10	H	0.144
11	H	0.144

	x	y	z	Total
	-0.575	-2.547	0.000	2.611
CHELPG
AIM
ESP

	x	y	z
x	5.438	0.343	0.000
y	0.343	7.255	0.000
z	0.000	0.000	6.916

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)