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	hartrees
Energy at 0K	-231.081741
Energy at 298.15K
HF Energy	-231.081741
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3038	35.13
2	A'	3060	3000	9.48
3	A'	3043	2983	31.06
4	A'	3013	2954	8.65
5	A'	1836	1800	257.35
6	A'	1495	1465	0.26
7	A'	1442	1414	1.84
8	A'	1224	1200	3.81
9	A'	1208	1185	0.24
10	A'	1081	1060	0.56
11	A'	954	936	1.83
12	A'	825	809	2.06
13	A'	732	717	4.74
14	A'	661	648	1.00
15	A'	389	381	0.68
16	A'	11i	10i	3.78
17	A"	3066	3006	2.15
18	A"	3009	2950	22.79
19	A"	1426	1398	13.08
20	A"	1252	1228	7.68
21	A"	1212	1188	0.46
22	A"	1170	1147	1.15
23	A"	1054	1033	95.99
24	A"	938	919	0.18
25	A"	913	895	1.17
26	A"	618	606	0.01
27	A"	442	433	1.95

Atom	x (Å)	y (Å)	z (Å)
O1	-0.237	1.876	0.000
C2	-0.053	0.681	0.000
C3	0.084	-0.383	1.113
C4	0.084	-0.383	-1.113
C5	0.084	-1.480	0.000
H6	0.959	-2.140	0.000
H7	-0.824	-2.096	0.000
H8	-0.742	-0.401	1.839
H9	-0.742	-0.401	-1.839
H10	1.028	-0.290	1.671
H11	1.028	-0.290	-1.671

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2097	2.5387	2.5387	3.3711	4.1904	4.0151	2.9698	2.9698	3.0139	3.0139
C2	1.2097		1.5453	1.5453	2.1646	2.9965	2.8815	2.2417	2.2417	2.2139	2.2139
C3	2.5387	1.5453		2.2254	1.5622	2.2563	2.2350	1.0996	3.0647	1.1007	2.9407
C4	2.5387	1.5453	2.2254		1.5622	2.2563	2.2350	3.0647	1.0996	2.9407	1.1007
C5	3.3711	2.1646	1.5622	1.5622		1.0964	1.0968	2.2862	2.2862	2.2579	2.2579
H6	4.1904	2.9965	2.2563	2.2563	1.0964		1.7831	3.0494	3.0494	2.4936	2.4936
H7	4.0151	2.8815	2.2350	2.2350	1.0968	1.7831		2.5022	2.5022	3.0790	3.0790
H8	2.9698	2.2417	1.0996	3.0647	2.2862	3.0494	2.5022		3.6774	1.7813	3.9320
H9	2.9698	2.2417	3.0647	1.0996	2.2862	3.0494	2.5022	3.6774		3.9320	1.7813
H10	3.0139	2.2139	1.1007	2.9407	2.2579	2.4936	3.0790	1.7813	3.9320		3.3414
H11	3.0139	2.2139	2.9407	1.1007	2.2579	2.4936	3.0790	3.9320	1.7813	3.3414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.893	O1	C2	C4	133.893
C2	C3	C5	88.478	C2	C3	H8	113.946
C2	C3	H10	113.374	C2	C4	C5	88.478
C2	C4	H9	113.946	C2	C4	H11	113.374
C3	C2	C4	92.212	C3	C5	C4	90.790
C3	C5	H6	114.198	C3	C5	H7	114.156
C4	C5	H6	114.198	C4	C5	H7	114.156
C5	C3	H8	116.285	C5	C3	H10	115.725
C5	C4	H9	116.285	C5	C4	H11	115.725
H6	C5	H7	108.642	H8	C3	H10	108.156
H9	C4	H11	108.156

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B97D3/6-31G*

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	-0.403
2	C	0.409
3	C	-0.364
4	C	-0.364
5	C	-0.306
6	H	0.155
7	H	0.159
8	H	0.178
9	H	0.178
10	H	0.179
11	H	0.179

	x	y	z	Total
	0.427	-2.677	0.000	2.711
CHELPG
AIM
ESP

	x	y	z
x	5.134	-0.261	0.000
y	-0.261	7.042	0.000
z	0.000	0.000	6.558

<r²>	107.049
(<r²>)^1/2	10.346

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)