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	hartrees
Energy at 0K	-231.200319
Energy at 298.15K	-231.206862
Nuclear repulsion energy	165.803824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3037	35.12
2	A'	3012	3000	9.19
3	A'	3001	2990	27.20
4	A'	2974	2962	8.19
5	A'	1788	1781	277.96
6	A'	1461	1456	1.05
7	A'	1409	1403	1.56
8	A'	1192	1188	6.18
9	A'	1183	1178	0.15
10	A'	1057	1053	0.10
11	A'	929	925	2.49
12	A'	802	799	3.13
13	A'	720	718	4.26
14	A'	646	643	0.52
15	A'	390	389	0.70
16	A'	38	37	3.55
17	A"	3017	3005	1.33
18	A"	2969	2957	23.03
19	A"	1393	1387	17.82
20	A"	1224	1220	4.90
21	A"	1187	1183	0.20
22	A"	1144	1140	1.17
23	A"	1015	1011	95.73
24	A"	918	914	0.12
25	A"	878	875	1.26
26	A"	611	608	0.02
27	A"	436	435	1.52

Atom	x (Å)	y (Å)	z (Å)
O1	-0.185	1.886	0.000
C2	-0.041	0.687	0.000
C3	0.065	-0.386	1.119
C4	0.065	-0.386	-1.119
C5	0.065	-1.490	0.000
H6	-0.838	-2.111	0.000
H7	0.943	-2.146	0.000
H8	0.999	-0.305	1.696
H9	0.999	-0.305	-1.696
H10	-0.776	-0.390	1.827
H11	-0.776	-0.390	-1.827

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2075	2.5448	2.5448	3.3850	4.0499	4.1866	3.0130	3.0130	2.9776	2.9776
C2	1.2075		1.5539	1.5539	2.1795	2.9094	2.9989	2.2230	2.2230	2.2445	2.2445
C3	2.5448	1.5539		2.2380	1.5719	2.2460	2.2628	1.1004	2.9672	1.0995	3.0637
C4	2.5448	1.5539	2.2380		1.5719	2.2460	2.2628	2.9672	1.1004	3.0637	1.0995
C5	3.3850	2.1795	1.5719	1.5719		1.0965	1.0960	2.2700	2.2700	2.2924	2.2924
H6	4.0499	2.9094	2.2460	2.2460	1.0965		1.7821	3.0845	3.0845	2.5106	2.5106
H7	4.1866	2.9989	2.2628	2.2628	1.0960	1.7821		2.5040	2.5040	3.0621	3.0621
H8	3.0130	2.2230	1.1004	2.9672	2.2700	3.0845	2.5040		3.3928	1.7814	3.9459
H9	3.0130	2.2230	2.9672	1.1004	2.2700	3.0845	2.5040	3.3928		3.9459	1.7814
H10	2.9776	2.2445	1.0995	3.0637	2.2924	2.5106	3.0621	1.7814	3.9459		3.6538
H11	2.9776	2.2445	3.0637	1.0995	2.2924	2.5106	3.0621	3.9459	1.7814	3.6538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.922	O1	C2	C4	133.922
C2	C3	C5	88.412	C2	C3	H8	112.637
C2	C3	H10	114.454	C2	C4	C5	88.412
C2	C4	H9	112.637	C2	C4	H11	114.454
C3	C2	C4	92.130	C3	C5	C4	90.775
C3	C5	H6	113.442	C3	C5	H7	114.851
C4	C5	H6	113.442	C4	C5	H7	114.851
C5	C3	H8	115.168	C5	C3	H10	117.111
C5	C4	H9	115.168	C5	C4	H11	117.111
H6	C5	H7	108.741	H8	C3	H10	108.142
H9	C4	H11	108.142

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/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	-0.238
2	C	0.154
3	C	-0.226
4	C	-0.226
5	C	-0.232
6	H	0.119
7	H	0.116
8	H	0.134
9	H	0.134
10	H	0.132
11	H	0.132

	x	y	z	Total
	0.322	-2.613	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	5.527	-0.209	0.000
y	-0.209	7.630	0.000
z	0.000	0.000	7.301

<r²>	108.274
(<r²>)^1/2	10.405

All results from a given calculation for C4H6O (Cyclobutanone)

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

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)