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	hartrees
Energy at 0K	-231.123779
Energy at 298.15K	-231.130556
Nuclear repulsion energy	168.133814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3027	23.08
2	A'	3158	2998	4.12
3	A'	3129	2971	22.99
4	A'	3104	2947	7.54
5	A'	1932	1834	283.14
6	A'	1525	1448	0.68
7	A'	1473	1398	2.31
8	A'	1263	1199	6.12
9	A'	1237	1175	0.60
10	A'	1110	1054	0.85
11	A'	1001	951	1.69
12	A'	871	827	0.69
13	A'	747	709	4.18
14	A'	682	648	3.46
15	A'	402	382	0.67
16	A'	74	70	3.81
17	A"	3163	3003	4.06
18	A"	3100	2942	10.35
19	A"	1456	1382	17.20
20	A"	1295	1229	10.17
21	A"	1246	1182	2.28
22	A"	1202	1141	2.20
23	A"	1116	1060	87.11
24	A"	964	915	0.56
25	A"	958	909	0.03
26	A"	641	608	0.00
27	A"	466	442	3.71

Atom	x (Å)	y (Å)	z (Å)
O1	-0.437	1.815	0.000
C2	-0.099	0.665	0.000
C3	0.155	-0.363	1.100
C4	0.155	-0.363	-1.100
C5	0.155	-1.451	0.000
H6	-0.760	-2.045	0.000
H7	1.010	-2.127	0.000
H8	1.130	-0.213	1.572
H9	1.130	-0.213	-1.572
H10	-0.602	-0.420	1.885
H11	-0.602	-0.420	-1.885

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1986	2.5107	2.5107	3.3192	3.8732	4.1988	3.0068	3.0068	2.9279	2.9279
C2	1.1986		1.5267	1.5267	2.1313	2.7895	3.0038	2.1799	2.1799	2.2321	2.2321
C3	2.5107	1.5267		2.1992	1.5468	2.2076	2.2472	1.0941	2.8478	1.0920	3.0792
C4	2.5107	1.5267	2.1992		1.5468	2.2076	2.2472	2.8478	1.0941	3.0792	1.0920
C5	3.3192	2.1313	1.5468	1.5468		1.0905	1.0896	2.2258	2.2258	2.2778	2.2778
H6	3.8732	2.7895	2.2076	2.2076	1.0905		1.7714	3.0656	3.0656	2.4934	2.4934
H7	4.1988	3.0038	2.2472	2.2472	1.0896	1.7714		2.4791	2.4791	3.0105	3.0105
H8	3.0068	2.1799	1.0941	2.8478	2.2258	3.0656	2.4791		3.1433	1.7728	3.8717
H9	3.0068	2.1799	2.8478	1.0941	2.2258	3.0656	2.4791	3.1433		3.8717	1.7728
H10	2.9279	2.2321	1.0920	3.0792	2.2778	2.4934	3.0105	1.7728	3.8717		3.7691
H11	2.9279	2.2321	3.0792	1.0920	2.2778	2.4934	3.0105	3.8717	1.7728	3.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.870	O1	C2	C4	133.870
C2	C3	C5	87.805	C2	C3	H8	111.494
C2	C3	H10	115.948	C2	C4	C5	87.805
C2	C4	H9	111.494	C2	C4	H11	115.948
C3	C2	C4	92.150	C3	C5	C4	90.615
C3	C5	H6	112.516	C3	C5	H7	115.855
C4	C5	H6	112.516	C4	C5	H7	115.855
C5	C3	H8	113.771	C5	C3	H10	118.329
C5	C4	H9	113.771	C5	C4	H11	118.329
H6	C5	H7	108.688	H8	C3	H10	108.373
H9	C4	H11	108.373

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B1B95/6-31G*

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	-0.422
2	C	0.422
3	C	-0.397
4	C	-0.397
5	C	-0.345
6	H	0.179
7	H	0.172
8	H	0.197
9	H	0.197
10	H	0.196
11	H	0.196

	x	y	z	Total
	0.821	-2.707	0.000	2.829
CHELPG
AIM
ESP

	x	y	z
x	5.109	-0.442	0.000
y	-0.442	6.714	0.000
z	0.000	0.000	6.285

<r²>	104.930
(<r²>)^1/2	10.244

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)