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	hartrees
Energy at 0K	-230.948443
Energy at 298.15K	-230.955007
Nuclear repulsion energy	166.340300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3049	20.99
2	A'	3056	3014	4.43
3	A'	3034	2992	23.36
4	A'	3005	2964	7.00
5	A'	1834	1808	249.35
6	A'	1459	1439	0.65
7	A'	1403	1384	1.94
8	A'	1199	1182	5.66
9	A'	1187	1170	0.54
10	A'	1057	1042	0.52
11	A'	961	947	2.21
12	A'	824	812	1.59
13	A'	720	710	5.53
14	A'	656	647	1.53
15	A'	385	380	0.31
16	A'	45	45	3.69
17	A"	3061	3019	1.89
18	A"	3001	2960	11.68
19	A"	1386	1367	15.75
20	A"	1231	1214	9.72
21	A"	1190	1174	0.76
22	A"	1145	1130	2.69
23	A"	1052	1038	92.88
24	A"	922	910	1.11
25	A"	917	904	0.24
26	A"	597	589	0.00
27	A"	444	438	1.71

Atom	x (Å)	y (Å)	z (Å)
O1	-0.288	1.869	0.000
C2	-0.064	0.677	0.000
C3	0.102	-0.380	1.111
C4	0.102	-0.380	-1.111
C5	0.102	-1.476	0.000
H6	-0.811	-2.089	0.000
H7	0.973	-2.146	0.000
H8	1.058	-0.271	1.651
H9	1.058	-0.271	-1.651
H10	-0.708	-0.407	1.859
H11	-0.708	-0.407	-1.859

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2128	2.5390	2.5390	3.3671	3.9923	4.2079	3.0200	3.0200	2.9688	2.9688
C2	1.2128		1.5430	1.5430	2.1588	2.8649	3.0071	2.2105	2.2105	2.2463	2.2463
C3	2.5390	1.5430		2.2229	1.5603	2.2334	2.2607	1.1039	2.9256	1.1025	3.0791
C4	2.5390	1.5430	2.2229		1.5603	2.2334	2.2607	2.9256	1.1039	3.0791	1.1025
C5	3.3671	2.1588	1.5603	1.5603		1.0999	1.0994	2.2565	2.2565	2.2920	2.2920
H6	3.9923	2.8649	2.2334	2.2334	1.0999		1.7856	3.0864	3.0864	2.5091	2.5091
H7	4.2079	3.0071	2.2607	2.2607	1.0994	1.7856		2.4992	2.4992	3.0504	3.0504
H8	3.0200	2.2105	1.1039	2.9256	2.2565	3.0864	2.4992		3.3023	1.7838	3.9321
H9	3.0200	2.2105	2.9256	1.1039	2.2565	3.0864	2.4992	3.3023		3.9321	1.7838
H10	2.9688	2.2463	1.1025	3.0791	2.2920	2.5091	3.0504	1.7838	3.9321		3.7184
H11	2.9688	2.2463	3.0791	1.1025	2.2920	2.5091	3.0504	3.9321	1.7838	3.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.894	O1	C2	C4	133.894
C2	C3	C5	88.158	C2	C3	H8	112.196
C2	C3	H10	115.226	C2	C4	C5	88.158
C2	C4	H9	112.196	C2	C4	H11	115.226
C3	C2	C4	92.163	C3	C5	C4	90.845
C3	C5	H6	113.043	C3	C5	H7	115.323
C4	C5	H6	113.043	C4	C5	H7	115.323
C5	C3	H8	114.684	C5	C3	H10	117.778
C5	C4	H9	114.684	C5	C4	H11	117.778
H6	C5	H7	108.560	H8	C3	H10	107.897
H9	C4	H11	107.897

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBE/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	-0.387
2	C	0.363
3	C	-0.288
4	C	-0.288
5	C	-0.256
6	H	0.132
7	H	0.125
8	H	0.151
9	H	0.151
10	H	0.148
11	H	0.148

	x	y	z	Total
	0.515	-2.631	0.000	2.681
CHELPG
AIM
ESP

	x	y	z
x	5.221	-0.316	0.000
y	-0.316	7.106	0.000
z	0.000	0.000	6.646

<r²>	106.988
(<r²>)^1/2	10.344

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)