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	hartrees
Energy at 0K	-229.846040
Energy at 298.15K	-229.852902
HF Energy	-229.846040
Nuclear repulsion energy	165.831188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3075	9.05
2	A'	3202	3033	1.28
3	A'	3188	3020	13.97
4	A'	3152	2986	4.84
5	A'	1882	1783	194.13
6	A'	1553	1471	3.24
7	A'	1500	1420	0.08
8	A'	1285	1218	17.42
9	A'	1265	1198	0.11
10	A'	1118	1059	0.98
11	A'	967	916	1.52
12	A'	838	793	0.83
13	A'	769	728	7.19
14	A'	668	633	1.43
15	A'	446	422	0.16
16	A'	86	82	4.13
17	A"	3206	3037	0.00
18	A"	3148	2982	3.97
19	A"	1489	1411	28.07
20	A"	1323	1253	0.07
21	A"	1273	1206	0.00
22	A"	1248	1182	1.07
23	A"	1061	1005	118.10
24	A"	1029	974	0.00
25	A"	926	877	0.54
26	A"	670	635	0.00
27	A"	457	433	2.62

Atom	x (Å)	y (Å)	z (Å)
O1	-0.003	1.901	0.000
C2	-0.001	0.688	0.000
C3	0.001	-0.390	1.120
C4	0.001	-0.390	-1.120
C5	0.001	-1.494	0.000
H6	0.894	-2.118	0.000
H7	-0.892	-2.117	0.000
H8	-0.892	-0.364	1.749
H9	-0.892	-0.364	-1.749
H10	0.896	-0.363	1.747
H11	0.896	-0.363	-1.747

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2134	2.5501	2.5501	3.3947	4.1182	4.1154	2.9968	2.9968	2.9975	2.9975
C2	1.2134		1.5542	1.5542	2.1813	2.9451	2.9431	2.2273	2.2273	2.2271	2.2271
C3	2.5501	1.5542		2.2400	1.5725	2.2447	2.2441	1.0930	3.0053	1.0930	3.0039
C4	2.5501	1.5542	2.2400		1.5725	2.2447	2.2441	3.0053	1.0930	3.0039	1.0930
C5	3.3947	2.1813	1.5725	1.5725		1.0895	1.0896	2.2659	2.2659	2.2657	2.2657
H6	4.1182	2.9451	2.2447	2.2447	1.0895		1.7862	3.0540	3.0540	2.4772	2.4772
H7	4.1154	2.9431	2.2441	2.2441	1.0896	1.7862		2.4766	2.4766	3.0545	3.0545
H8	2.9968	2.2273	1.0930	3.0053	2.2659	3.0540	2.4766		3.4987	1.7878	3.9274
H9	2.9968	2.2273	3.0053	1.0930	2.2659	3.0540	2.4766	3.4987		3.9274	1.7878
H10	2.9975	2.2271	1.0930	3.0039	2.2657	2.4772	3.0545	1.7878	3.9274		3.4949
H11	2.9975	2.2271	3.0039	1.0930	2.2657	2.4772	3.0545	3.9274	1.7878	3.4949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.894	O1	C2	C4	133.894
C2	C3	C5	88.475	C2	C3	H8	113.422
C2	C3	H10	113.404	C2	C4	C5	88.475
C2	C4	H9	113.422	C2	C4	H11	113.404
C3	C2	C4	92.212	C3	C5	C4	90.838
C3	C5	H6	113.730	C3	C5	H7	113.680
C4	C5	H6	113.730	C4	C5	H7	113.680
C5	C3	H8	115.263	C5	C3	H10	115.246
C5	C4	H9	115.263	C5	C4	H11	115.246
H6	C5	H7	110.114	H8	C3	H10	109.739
H9	C4	H11	109.739

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: M06-2X/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
1	O	-0.439
2	C	0.390
3	C	-0.456
4	C	-0.456
5	C	-0.436
6	H	0.218
7	H	0.218
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

	x	y	z	Total
	0.006	-2.698	0.000	2.698
CHELPG
AIM
ESP

<r²>	108.056
(<r²>)^1/2	10.395

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)