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	hartrees
Energy at 0K	-229.854389
Energy at 298.15K	-229.861398
Nuclear repulsion energy	168.743548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2969	56.21
2	A'	3241	2944	4.22
3	A'	3215	2920	23.94
4	A'	3197	2904	18.52
5	A'	2068	1878	411.12
6	A'	1621	1473	0.52
7	A'	1569	1426	0.77
8	A'	1371	1246	1.37
9	A'	1325	1203	0.32
10	A'	1206	1096	0.50
11	A'	1030	936	1.33
12	A'	916	832	0.84
13	A'	789	717	2.88
14	A'	730	663	4.01
15	A'	447	406	3.75
16	A'	56	51	4.69
17	A"	3249	2952	3.50
18	A"	3194	2902	27.10
19	A"	1558	1416	20.20
20	A"	1399	1271	9.60
21	A"	1334	1212	2.51
22	A"	1307	1188	1.78
23	A"	1197	1087	82.57
24	A"	1029	935	0.21
25	A"	985	895	0.04
26	A"	692	629	0.00
27	A"	501	455	8.42

Atom	x (Å)	y (Å)	z (Å)
O1	-0.284	1.830	0.000
C2	-0.067	0.675	0.000
C3	0.101	-0.368	1.103
C4	0.101	-0.368	-1.103
C5	0.101	-1.463	0.000
H6	-0.797	-2.067	0.000
H7	0.962	-2.119	0.000
H8	1.046	-0.257	1.626
H9	1.046	-0.257	-1.626
H10	-0.700	-0.395	1.832
H11	-0.700	-0.395	-1.832

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1754	2.4890	2.4890	3.3153	3.9306	4.1407	2.9608	2.9608	2.9119	2.9119
C2	1.1754		1.5270	1.5270	2.1443	2.8373	2.9771	2.1794	2.1794	2.2137	2.2137
C3	2.4890	1.5270		2.2057	1.5541	2.2161	2.2411	1.0854	2.8895	1.0838	3.0423
C4	2.4890	1.5270	2.2057		1.5541	2.2161	2.2411	2.8895	1.0854	3.0423	1.0838
C5	3.3153	2.1443	1.5541	1.5541		1.0828	1.0819	2.2337	2.2337	2.2668	2.2668
H6	3.9306	2.8373	2.2161	2.2161	1.0828		1.7597	3.0524	3.0524	2.4821	2.4821
H7	4.1407	2.9771	2.2411	2.2411	1.0819	1.7597		2.4732	2.4732	3.0148	3.0148
H8	2.9608	2.1794	1.0854	2.8895	2.2337	3.0524	2.4732		3.2512	1.7638	3.8759
H9	2.9608	2.1794	2.8895	1.0854	2.2337	3.0524	2.4732	3.2512		3.8759	1.7638
H10	2.9119	2.2137	1.0838	3.0423	2.2668	2.4821	3.0148	1.7638	3.8759		3.6637
H11	2.9119	2.2137	3.0423	1.0838	2.2668	2.4821	3.0148	3.8759	1.7638	3.6637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.743	O1	C2	C4	133.743
C2	C3	C5	88.199	C2	C3	H8	111.969
C2	C3	H10	114.915	C2	C4	C5	88.199
C2	C4	H9	111.969	C2	C4	H11	114.915
C3	C2	C4	92.479	C3	C5	C4	90.408
C3	C5	H6	113.151	C3	C5	H7	115.290
C4	C5	H6	113.151	C4	C5	H7	115.290
C5	C3	H8	114.446	C5	C3	H10	117.363
C5	C4	H9	114.446	C5	C4	H11	117.363
H6	C5	H7	108.759	H8	C3	H10	108.804
H9	C4	H11	108.804

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/6-311G**

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	-0.379
2	C	0.297
3	C	-0.232
4	C	-0.232
5	C	-0.231
6	H	0.118
7	H	0.114
8	H	0.137
9	H	0.137
10	H	0.135
11	H	0.135

	x	y	z	Total
	0.593	-3.087	0.000	3.143
CHELPG
AIM
ESP

	x	y	z
x	5.105	-0.271	0.000
y	-0.271	6.854	0.000
z	0.000	0.000	6.357

<r²>	105.096
(<r²>)^1/2	10.252

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)