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	hartrees
Energy at 0K	-229.877242
Energy at 298.15K	-229.884265
Nuclear repulsion energy	169.011655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	2965	47.27
2	A'	3236	2941	3.81
3	A'	3210	2917	23.06
4	A'	3193	2901	17.27
5	A'	2057	1869	422.27
6	A'	1623	1474	0.39
7	A'	1571	1428	0.81
8	A'	1371	1246	0.45
9	A'	1327	1206	0.59
10	A'	1206	1096	0.30
11	A'	1028	934	1.24
12	A'	918	834	1.73
13	A'	787	715	2.08
14	A'	729	662	3.74
15	A'	447	406	3.75
16	A'	65	59	4.64
17	A"	3245	2948	4.89
18	A"	3190	2898	23.21
19	A"	1559	1417	18.67
20	A"	1400	1272	7.80
21	A"	1336	1214	1.86
22	A"	1305	1186	0.98
23	A"	1197	1088	70.84
24	A"	1028	934	0.23
25	A"	982	892	0.00
26	A"	688	625	0.03
27	A"	503	457	8.88

Atom	x (Å)	y (Å)	z (Å)
O1	-0.331	1.818	0.000
C2	-0.078	0.672	0.000
C3	0.118	-0.364	1.101
C4	0.118	-0.364	-1.101
C5	0.118	-1.458	0.000
H6	-0.781	-2.057	0.000
H7	0.974	-2.117	0.000
H8	1.070	-0.240	1.604
H9	1.070	-0.240	-1.604
H10	-0.667	-0.401	1.844
H11	-0.667	-0.401	-1.844

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1736	2.4853	2.4853	3.3070	3.9013	4.1454	2.9616	2.9616	2.9046	2.9046
C2	1.1736		1.5249	1.5249	2.1394	2.8184	2.9804	2.1730	2.1730	2.2133	2.2133
C3	2.4853	1.5249		2.2029	1.5526	2.2111	2.2398	1.0834	2.8706	1.0815	3.0486
C4	2.4853	1.5249	2.2029		1.5526	2.2111	2.2398	2.8706	1.0834	3.0486	1.0815
C5	3.3070	2.1394	1.5526	1.5526		1.0806	1.0796	2.2278	2.2278	2.2661	2.2661
H6	3.9013	2.8184	2.2111	2.2111	1.0806		1.7562	3.0500	3.0500	2.4813	2.4813
H7	4.1454	2.9804	2.2398	2.2398	1.0796	1.7562		2.4706	2.4706	3.0062	3.0062
H8	2.9616	2.1730	1.0834	2.8706	2.2278	3.0500	2.4706		3.2080	1.7611	3.8643
H9	2.9616	2.1730	2.8706	1.0834	2.2278	3.0500	2.4706	3.2080		3.8643	1.7611
H10	2.9046	2.2133	1.0815	3.0486	2.2661	2.4813	3.0062	1.7611	3.8643		3.6880
H11	2.9046	2.2133	3.0486	1.0815	2.2661	2.4813	3.0062	3.8643	1.7611	3.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.728	O1	C2	C4	133.728
C2	C3	C5	88.077	C2	C3	H8	111.725
C2	C3	H10	115.191	C2	C4	C5	88.077
C2	C4	H9	111.725	C2	C4	H11	115.191
C3	C2	C4	92.492	C3	C5	C4	90.378
C3	C5	H6	112.994	C3	C5	H7	115.448
C4	C5	H6	112.994	C4	C5	H7	115.448
C5	C3	H8	114.200	C5	C3	H10	117.585
C5	C4	H9	114.200	C5	C4	H11	117.585
H6	C5	H7	108.772	H8	C3	H10	108.869
H9	C4	H11	108.869

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.861
2	C	0.735
3	C	-0.200
4	C	-0.200
5	C	-0.317
6	H	0.133
7	H	0.135
8	H	0.149
9	H	0.149
10	H	0.138
11	H	0.138

	x	y	z	Total
	0.716	-3.268	0.000	3.345
CHELPG
AIM
ESP

	x	y	z
x	5.616	-0.343	0.000
y	-0.343	7.612	0.000
z	0.000	0.000	6.997

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)