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	hartrees
Energy at 0K	-229.890262
Energy at 298.15K	-229.897088
HF Energy	-229.890262
Nuclear repulsion energy	166.120453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3044	12.95
2	A'	3183	3017	1.09
3	A'	3146	2982	14.79
4	A'	3123	2960	6.43
5	A'	1877	1779	195.75
6	A'	1546	1465	4.47
7	A'	1500	1422	1.82
8	A'	1284	1217	20.83
9	A'	1259	1194	1.94
10	A'	1118	1060	1.08
11	A'	971	921	1.98
12	A'	861	816	0.68
13	A'	751	712	8.20
14	A'	674	639	2.13
15	A'	445	422	0.02
16	A'	67	63	3.75
17	A"	3188	3022	1.58
18	A"	3119	2956	5.23
19	A"	1490	1412	32.36
20	A"	1311	1243	0.00
21	A"	1269	1203	0.65
22	A"	1232	1167	0.45
23	A"	1058	1002	116.72
24	A"	1026	973	2.60
25	A"	929	880	0.83
26	A"	671	636	0.00
27	A"	457	434	2.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.028	1.900	0.000
C2	-0.009	0.686	0.000
C3	0.010	-0.390	1.116
C4	0.010	-0.390	-1.116
C5	0.010	-1.492	0.000
H6	0.903	-2.118	0.000
H7	-0.884	-2.114	0.000
H8	-0.876	-0.370	1.756
H9	-0.876	-0.370	-1.756
H10	0.911	-0.354	1.734
H11	0.911	-0.354	-1.734

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2142	2.5482	2.5482	3.3927	4.1241	4.1046	2.9925	2.9925	2.9951	2.9951
C2	1.2142		1.5508	1.5508	2.1785	2.9484	2.9337	2.2245	2.2245	2.2220	2.2220
C3	2.5482	1.5508		2.2326	1.5687	2.2420	2.2402	1.0930	3.0056	1.0931	2.9897
C4	2.5482	1.5508	2.2326		1.5687	2.2420	2.2402	3.0056	1.0930	2.9897	1.0931
C5	3.3927	2.1785	1.5687	1.5687		1.0896	1.0896	2.2643	2.2643	2.2616	2.2616
H6	4.1241	2.9484	2.2420	2.2420	1.0896		1.7870	3.0495	3.0495	2.4734	2.4734
H7	4.1046	2.9337	2.2402	2.2402	1.0896	1.7870		2.4747	2.4747	3.0545	3.0545
H8	2.9925	2.2245	1.0930	3.0056	2.2643	3.0495	2.4747		3.5112	1.7875	3.9208
H9	2.9925	2.2245	3.0056	1.0930	2.2643	3.0495	2.4747	3.5112		3.9208	1.7875
H10	2.9951	2.2220	1.0931	2.9897	2.2616	2.4734	3.0545	1.7875	3.9208		3.4683
H11	2.9951	2.2220	2.9897	1.0931	2.2616	2.4734	3.0545	3.9208	1.7875	3.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.960	O1	C2	C4	133.960
C2	C3	C5	88.589	C2	C3	H8	113.445
C2	C3	H10	113.231	C2	C4	C5	88.589
C2	C4	H9	113.445	C2	C4	H11	113.231
C3	C2	C4	92.079	C3	C5	C4	90.733
C3	C5	H6	113.782	C3	C5	H7	113.634
C4	C5	H6	113.782	C4	C5	H7	113.634
C5	C3	H8	115.420	C5	C3	H10	115.177
C5	C4	H9	115.420	C5	C4	H11	115.177
H6	C5	H7	110.179	H8	C3	H10	109.704
H9	C4	H11	109.704

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: wB97X-D/3-21G*

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	-0.447
2	C	0.412
3	C	-0.485
4	C	-0.485
5	C	-0.457
6	H	0.226
7	H	0.233
8	H	0.248
9	H	0.248
10	H	0.253
11	H	0.253

	x	y	z	Total
	0.609	-2.624	0.000	2.694
CHELPG
AIM
ESP

	x	y	z
x	4.697	-0.321	0.000
y	-0.321	6.320	0.000
z	0.000	0.000	5.821

<r²>	107.420
(<r²>)^1/2	10.364

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)