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	hartrees
Energy at 0K	-231.023905
Energy at 298.15K	-231.030467
Nuclear repulsion energy	166.870529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3049	20.86
2	A'	3034	3013	3.96
3	A'	3018	2997	23.56
4	A'	2990	2969	7.17
5	A'	1808	1796	285.06
6	A'	1444	1434	1.23
7	A'	1386	1377	1.69
8	A'	1185	1177	6.23
9	A'	1180	1172	1.19
10	A'	1051	1044	0.05
11	A'	954	948	2.88
12	A'	818	813	3.25
13	A'	714	709	4.03
14	A'	656	651	1.07
15	A'	385	382	0.48
16	A'	40	40	3.62
17	A"	3039	3018	1.76
18	A"	2985	2965	13.14
19	A"	1368	1359	20.10
20	A"	1221	1213	7.90
21	A"	1185	1177	0.37
22	A"	1134	1126	1.89
23	A"	1043	1036	86.76
24	A"	911	905	0.66
25	A"	906	900	0.21
26	A"	589	585	0.03
27	A"	445	442	1.78

Atom	x (Å)	y (Å)	z (Å)
O1	-0.252	1.866	0.000
C2	-0.056	0.676	0.000
C3	0.089	-0.380	1.109
C4	0.089	-0.380	-1.109
C5	0.089	-1.475	0.000
H6	-0.819	-2.090	0.000
H7	0.961	-2.137	0.000
H8	1.036	-0.279	1.659
H9	1.036	-0.279	-1.659
H10	-0.730	-0.397	1.842
H11	-0.730	-0.397	-1.842

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2058	2.5279	2.5279	3.3580	3.9960	4.1829	3.0020	3.0020	2.9563	2.9563
C2	1.2058		1.5383	1.5383	2.1558	2.8691	2.9915	2.2036	2.2036	2.2355	2.2355
C3	2.5279	1.5383		2.2181	1.5583	2.2307	2.2536	1.1001	2.9272	1.0987	3.0621
C4	2.5279	1.5383	2.2181		1.5583	2.2307	2.2536	2.9272	1.1001	3.0621	1.0987
C5	3.3580	2.1558	1.5583	1.5583		1.0960	1.0954	2.2536	2.2536	2.2855	2.2855
H6	3.9960	2.8691	2.2307	2.2307	1.0960		1.7802	3.0773	3.0773	2.5030	2.5030
H7	4.1829	2.9915	2.2536	2.2536	1.0954	1.7802		2.4919	2.4919	3.0464	3.0464
H8	3.0020	2.2036	1.1001	2.9272	2.2536	3.0773	2.4919		3.3176	1.7796	3.9224
H9	3.0020	2.2036	2.9272	1.1001	2.2536	3.0773	2.4919	3.3176		3.9224	1.7796
H10	2.9563	2.2355	1.0987	3.0621	2.2855	2.5030	3.0464	1.7796	3.9224		3.6830
H11	2.9563	2.2355	3.0621	1.0987	2.2855	2.5030	3.0464	3.9224	1.7796	3.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.845	O1	C2	C4	133.845
C2	C3	C5	88.238	C2	C3	H8	112.217
C2	C3	H10	114.912	C2	C4	C5	88.238
C2	C4	H9	112.217	C2	C4	H11	114.912
C3	C2	C4	92.269	C3	C5	C4	90.743
C3	C5	H6	113.213	C3	C5	H7	115.141
C4	C5	H6	113.213	C4	C5	H7	115.141
C5	C3	H8	114.840	C5	C3	H10	117.628
C5	C4	H9	114.840	C5	C4	H11	117.628
H6	C5	H7	108.658	H8	C3	H10	108.064
H9	C4	H11	108.064

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.217
2	C	0.154
3	C	-0.174
4	C	-0.174
5	C	-0.154
6	H	0.089
7	H	0.088
8	H	0.098
9	H	0.098
10	H	0.095
11	H	0.095

	x	y	z	Total
	0.457	-2.722	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	5.856	-0.292	0.000
y	-0.292	8.080	0.000
z	0.000	0.000	7.691

<r²>	106.909
(<r²>)^1/2	10.340

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)