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	hartrees
Energy at 0K	-230.940289
Energy at 298.15K
HF Energy	-230.940289
Nuclear repulsion energy	166.206126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3034	2984	24.00
2	A₁	3005	2955	7.94
3	A₁	1833	1803	248.06
4	A₁	1474	1450	0.88
5	A₁	1419	1396	1.28
6	A₁	1207	1187	5.34
7	A₁	963	948	2.38
8	A₁	818	805	1.88
9	A₁	655	645	0.82
10	A₂	3055	3005	0.00
11	A₂	1194	1174	0.00
12	A₂	926	911	0.00
13	A₂	600	590	0.00
14	B₁	3088	3037	22.81
15	B₁	3049	2999	4.56
16	B₁	1193	1173	0.07
17	B₁	1065	1047	0.62
18	B₁	727	715	5.61
19	B₁	385	379	0.42
20	B₁	33i	32i	3.89
21	B₂	3001	2951	13.70
22	B₂	1403	1380	16.87
23	B₂	1238	1217	8.58
24	B₂	1157	1138	2.90
25	B₂	1056	1039	96.78
26	B₂	927	912	1.07
27	B₂	443	436	1.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.891
C2	0.000	0.000	0.683
C3	0.000	1.114	-0.388
C4	0.000	-1.114	-0.388
C5	0.000	0.000	-1.484
H6	0.893	0.000	-2.126
H7	-0.893	0.000	-2.126
H8	-0.893	1.761	-0.354
H9	-0.893	-1.761	-0.354
H10	0.893	1.761	-0.354
H11	0.893	-1.761	-0.354

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2085	2.5367	2.5367	3.3751	4.1155	4.1155	2.9904	2.9904	2.9904	2.9904
C2	1.2085		1.5451	1.5451	2.1666	2.9475	2.9475	2.2307	2.2307	2.2307	2.2307
C3	2.5367	1.5451		2.2287	1.5632	2.2499	2.2499	1.1035	3.0115	1.1035	3.0115
C4	2.5367	1.5451	2.2287		1.5632	2.2499	2.2499	3.0115	1.1035	3.0115	1.1035
C5	3.3751	2.1666	1.5632	1.5632		1.1001	1.1001	2.2752	2.2752	2.2752	2.2752
H6	4.1155	2.9475	2.2499	2.2499	1.1001		1.7862	3.0714	3.0714	2.4986	2.4986
H7	4.1155	2.9475	2.2499	2.2499	1.1001	1.7862		2.4986	2.4986	3.0714	3.0714
H8	2.9904	2.2307	1.1035	3.0115	2.2752	3.0714	2.4986		3.5230	1.7864	3.9500
H9	2.9904	2.2307	3.0115	1.1035	2.2752	3.0714	2.4986	3.5230		3.9500	1.7864
H10	2.9904	2.2307	1.1035	3.0115	2.2752	2.4986	3.0714	1.7864	3.9500		3.5230
H11	2.9904	2.2307	3.0115	1.1035	2.2752	2.4986	3.0714	3.9500	1.7864	3.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.846	O1	C2	C4	133.846
C2	C3	C5	88.378	C2	C3	H8	113.703
C2	C3	H10	113.703	C2	C4	C5	88.378
C2	C4	H9	113.703	C2	C4	H11	113.703
C3	C2	C4	92.307	C3	C5	C4	90.937
C3	C5	H6	114.172	C3	C5	H7	114.172
C4	C5	H6	114.172	C4	C5	H7	114.172
C5	C3	H8	116.059	C5	C3	H10	116.059
C5	C4	H9	116.059	C5	C4	H11	116.059
H6	C5	H7	108.550	H8	C3	H10	108.076
H9	C4	H11	108.076

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBEultrafine/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	-0.385
2	C	0.392
3	C	-0.382
4	C	-0.382
5	C	-0.326
6	H	0.166
7	H	0.166
8	H	0.188
9	H	0.188
10	H	0.188
11	H	0.188

	x	y	z
x	5.105	0.000	0.000
y	0.000	6.589	-0.005
z	0.000	-0.005	7.091

<r²>	107.235
(<r²>)^1/2	10.355

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)