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	hartrees
Energy at 0K	-228.179588
Energy at 298.15K	-228.186033
Nuclear repulsion energy	161.892150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3123	2.49
2	A'	3340	3090	0.93
3	A'	3258	3015	2.05
4	A'	3226	2985	2.46
5	A'	1826	1689	48.17
6	A'	1615	1494	0.02
7	A'	1580	1461	0.78
8	A'	1317	1218	0.21
9	A'	1265	1171	0.15
10	A'	1100	1018	0.88
11	A'	1003	928	0.25
12	A'	850	786	0.74
13	A'	777	719	4.44
14	A'	669	619	0.06
15	A'	385	356	0.02
16	A'	80	74	1.26
17	A"	3341	3091	0.00
18	A"	3222	2981	0.14
19	A"	1569	1452	3.56
20	A"	1345	1245	2.35
21	A"	1282	1186	0.00
22	A"	1251	1157	0.27
23	A"	1036	959	64.68
24	A"	1020	943	0.00
25	A"	989	915	17.79
26	A"	716	662	0.00
27	A"	436	403	2.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	1.966	0.000
C2	0.000	0.711	0.000
C3	-0.001	-0.413	1.143
C4	-0.001	-0.413	-1.143
C5	-0.001	-1.516	0.000
H6	-0.904	-2.159	0.000
H7	0.903	-2.159	0.000
H8	0.904	-0.405	1.790
H9	0.904	-0.405	-1.790
H10	-0.906	-0.404	1.789
H11	-0.906	-0.404	-1.789

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2553	2.6396	2.6396	3.4817	4.2232	4.2221	3.1050	3.1050	3.1051	3.1051
C2	1.2553		1.6032	1.6032	2.2265	3.0089	3.0081	2.2949	2.2949	2.2946	2.2946
C3	2.6396	1.6032		2.2867	1.5884	2.2742	2.2740	1.1122	3.0700	1.1122	3.0691
C4	2.6396	1.6032	2.2867		1.5884	2.2742	2.2740	3.0700	1.1122	3.0691	1.1122
C5	3.4817	2.2265	1.5884	1.5884		1.1092	1.1092	2.2929	2.2929	2.2927	2.2927
H6	4.2232	3.0089	2.2742	2.2742	1.1092		1.8076	3.0906	3.0906	2.5061	2.5061
H7	4.2221	3.0081	2.2740	2.2740	1.1092	1.8076		2.5062	2.5062	3.0908	3.0908
H8	3.1050	2.2949	1.1122	3.0700	2.2929	3.0906	2.5062		3.5807	1.8100	4.0111
H9	3.1050	2.2949	3.0700	1.1122	2.2929	3.0906	2.5062	3.5807		4.0111	1.8100
H10	3.1051	2.2946	1.1122	3.0691	2.2927	2.5061	3.0908	1.8100	4.0111		3.5783
H11	3.1051	2.2946	3.0691	1.1122	2.2927	2.5061	3.0908	4.0111	1.8100	3.5783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.507	O1	C2	C4	134.507
C2	C3	C5	88.468	C2	C3	H8	114.157
C2	C3	H10	114.137	C2	C4	C5	88.468
C2	C4	H9	114.157	C2	C4	H11	114.137
C3	C2	C4	90.986	C3	C5	C4	92.077
C3	C5	H6	113.736	C3	C5	H7	113.725
C4	C5	H6	113.736	C4	C5	H7	113.725
C5	C3	H8	115.078	C5	C3	H10	115.064
C5	C4	H9	115.078	C5	C4	H11	115.064
H6	C5	H7	109.135	H8	C3	H10	108.920
H9	C4	H11	108.920

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/STO-3G

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	-0.156
2	C	0.145
3	C	-0.154
4	C	-0.154
5	C	-0.135
6	H	0.072
7	H	0.072
8	H	0.077
9	H	0.077
10	H	0.078
11	H	0.078

	x	y	z	Total
	-0.002	-1.550	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	2.697	0.001	0.000
y	0.001	4.245	0.000
z	0.000	0.000	3.611

<r²>	110.935
(<r²>)^1/2	10.533

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)