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	hartrees
Energy at 0K	-230.940315
Energy at 298.15K	-230.946880
Nuclear repulsion energy	166.281237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3045	22.92
2	A'	3052	3008	5.29
3	A'	3034	2991	23.93
4	A'	3004	2962	7.38
5	A'	1834	1808	248.94
6	A'	1475	1454	0.74
7	A'	1421	1401	1.93
8	A'	1208	1191	5.88
9	A'	1194	1177	0.36
10	A'	1066	1051	0.60
11	A'	964	950	2.21
12	A'	826	814	1.51
13	A'	725	714	5.51
14	A'	657	647	1.48
15	A'	387	382	0.33
16	A'	43	43	3.71
17	A"	3057	3014	2.01
18	A"	3000	2957	12.86
19	A"	1404	1384	16.39
20	A"	1239	1221	8.34
21	A"	1198	1181	0.72
22	A"	1154	1138	1.99
23	A"	1056	1041	94.29
24	A"	927	914	0.87
25	A"	922	909	0.44
26	A"	607	599	0.00
27	A"	443	437	1.77

Atom	x (Å)	y (Å)	z (Å)
O1	-0.280	1.871	0.000
C2	-0.062	0.678	0.000
C3	0.099	-0.381	1.112
C4	0.099	-0.381	-1.112
C5	0.099	-1.476	0.000
H6	-0.814	-2.091	0.000
H7	0.972	-2.145	0.000
H8	1.054	-0.276	1.657
H9	1.054	-0.276	-1.657
H10	-0.716	-0.407	1.856
H11	-0.716	-0.407	-1.856

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2129	2.5397	2.5397	3.3682	3.9982	4.2065	3.0219	3.0219	2.9701	2.9701
C2	1.2129		1.5436	1.5436	2.1597	2.8695	3.0062	2.2135	2.2135	2.2467	2.2467
C3	2.5397	1.5436		2.2234	1.5604	2.2348	2.2607	1.1049	2.9306	1.1036	3.0775
C4	2.5397	1.5436	2.2234		1.5604	2.2348	2.2607	2.9306	1.1049	3.0775	1.1036
C5	3.3682	2.1597	1.5604	1.5604		1.1009	1.1004	2.2579	2.2579	2.2916	2.2916
H6	3.9982	2.8695	2.2348	2.2348	1.1009		1.7874	3.0873	3.0873	2.5085	2.5085
H7	4.2065	3.0062	2.2607	2.2607	1.1004	1.7874		2.4991	2.4991	3.0523	3.0523
H8	3.0219	2.2135	1.1049	2.9306	2.2579	3.0873	2.4991		3.3138	1.7857	3.9356
H9	3.0219	2.2135	2.9306	1.1049	2.2579	3.0873	2.4991	3.3138		3.9356	1.7857
H10	2.9701	2.2467	1.1036	3.0775	2.2916	2.5085	3.0523	1.7857	3.9356		3.7118
H11	2.9701	2.2467	3.0775	1.1036	2.2916	2.5085	3.0523	3.9356	1.7857	3.7118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.904	O1	C2	C4	133.904
C2	C3	C5	88.179	C2	C3	H8	112.333
C2	C3	H10	115.135	C2	C4	C5	88.179
C2	C4	H9	112.333	C2	C4	H11	115.135
C3	C2	C4	92.143	C3	C5	C4	90.869
C3	C5	H6	113.092	C3	C5	H7	115.252
C4	C5	H6	113.092	C4	C5	H7	115.252
C5	C3	H8	114.730	C5	C3	H10	117.661
C5	C4	H9	114.730	C5	C4	H11	117.661
H6	C5	H7	108.579	H8	C3	H10	107.911
H9	C4	H11	107.911

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	0.393
3	C	-0.380
4	C	-0.380
5	C	-0.326
6	H	0.169
7	H	0.164
8	H	0.188
9	H	0.188
10	H	0.186
11	H	0.186

	x	y	z	Total
	0.497	-2.624	0.000	2.670
CHELPG
AIM
ESP

	x	y	z
x	5.166	-0.308	0.000
y	-0.308	7.047	0.000
z	0.000	0.000	6.587

<r²>	107.065
(<r²>)^1/2	10.347

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)