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	hartrees
Energy at 0K	-231.195582
Energy at 298.15K	-231.202277
Nuclear repulsion energy	165.463288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2984	27.83
2	A₁	3076	2957	13.00
3	A₁	1773	1705	274.94
4	A₁	1517	1458	3.13
5	A₁	1468	1411	0.52
6	A₁	1264	1215	13.28
7	A₁	973	935	2.87
8	A₁	850	817	0.58
9	A₁	674	648	3.26
10	A₂	3141	3020	0.00
11	A₂	1221	1174	0.00
12	A₂	966	929	0.00
13	A₂	677	651	0.00
14	B₁	3175	3052	48.37
15	B₁	3135	3014	7.14
16	B₁	1223	1176	0.00
17	B₁	1118	1075	1.01
18	B₁	759	730	12.62
19	B₁	411	395	0.15
20	B₁	28	27	5.40
21	B₂	3072	2954	19.45
22	B₂	1457	1401	39.48
23	B₂	1298	1248	1.17
24	B₂	1225	1177	0.38
25	B₂	1103	1060	114.63
26	B₂	944	907	0.34
27	B₂	451	434	3.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.910
C2	0.000	0.000	0.676
C3	0.000	1.118	-0.390
C4	0.000	-1.118	-0.390
C5	0.000	0.000	-1.496
H6	0.889	0.000	-2.132
H7	-0.889	0.000	-2.132
H8	-0.889	1.759	-0.355
H9	-0.889	-1.759	-0.355
H10	0.889	1.759	-0.355
H11	0.889	-1.759	-0.355

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2340	2.5576	2.5576	3.4061	4.1387	4.1387	3.0030	3.0030	3.0030	3.0030
C2	1.2340		1.5449	1.5449	2.1721	2.9454	2.9454	2.2245	2.2245	2.2245	2.2245
C3	2.5576	1.5449		2.2357	1.5723	2.2525	2.2525	1.0965	3.0111	1.0965	3.0111
C4	2.5576	1.5449	2.2357		1.5723	2.2525	2.2525	3.0111	1.0965	3.0111	1.0965
C5	3.4061	2.1721	1.5723	1.5723		1.0933	1.0933	2.2769	2.2769	2.2769	2.2769
H6	4.1387	2.9454	2.2525	2.2525	1.0933		1.7787	3.0677	3.0677	2.4997	2.4997
H7	4.1387	2.9454	2.2525	2.2525	1.0933	1.7787		2.4997	2.4997	3.0677	3.0677
H8	3.0030	2.2245	1.0965	3.0111	2.2769	3.0677	2.4997		3.5177	1.7779	3.9415
H9	3.0030	2.2245	3.0111	1.0965	2.2769	3.0677	2.4997	3.5177		3.9415	1.7779
H10	3.0030	2.2245	1.0965	3.0111	2.2769	2.4997	3.0677	1.7779	3.9415		3.5177
H11	3.0030	2.2245	3.0111	1.0965	2.2769	2.4997	3.0677	3.9415	1.7779	3.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.651	O1	C2	C4	133.651
C2	C3	C5	88.338	C2	C3	H8	113.654
C2	C3	H10	113.654	C2	C4	C5	88.338
C2	C4	H9	113.654	C2	C4	H11	113.654
C3	C2	C4	92.698	C3	C5	C4	90.625
C3	C5	H6	114.143	C3	C5	H7	114.143
C4	C5	H6	114.143	C4	C5	H7	114.143
C5	C3	H8	115.966	C5	C3	H10	115.966
C5	C4	H9	115.966	C5	C4	H11	115.966
H6	C5	H7	108.873	H8	C3	H10	108.328
H9	C4	H11	108.328

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/SDD

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	-0.198
2	C	0.154
3	C	-0.483
4	C	-0.483
5	C	-0.374
6	H	0.215
7	H	0.215
8	H	0.239
9	H	0.239
10	H	0.239
11	H	0.239

	x	y	z
x	4.726	-0.002	0.000
y	-0.002	7.216	0.000
z	0.000	0.000	6.245

<r²>	108.525
(<r²>)^1/2	10.418

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)