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	hartrees
Energy at 0K	-41.110927
Energy at 298.15K	-41.117892
Nuclear repulsion energy	90.207150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	2992	97.93
2	A'	3302	2966	2.70
3	A'	3270	2937	31.88
4	A'	3252	2921	27.70
5	A'	2065	1855	443.44
6	A'	1633	1467	0.04
7	A'	1581	1420	0.94
8	A'	1386	1245	0.02
9	A'	1327	1192	0.42
10	A'	1165	1046	1.26
11	A'	1037	932	1.12
12	A'	922	828	0.65
13	A'	778	698	3.45
14	A'	726	652	5.80
15	A'	433	389	3.56
16	A'	65	58	5.20
17	A"	3316	2978	3.48
18	A"	3251	2919	44.51
19	A"	1576	1415	16.44
20	A"	1410	1266	11.18
21	A"	1343	1206	3.00
22	A"	1315	1180	0.96
23	A"	1213	1089	72.50
24	A"	1034	929	0.20
25	A"	999	897	0.25
26	A"	684	614	0.04
27	A"	492	442	10.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.117	1.892	0.000
C2	0.000	0.703	0.000
C3	0.072	-0.360	1.112
C4	0.072	-0.360	-1.112
C5	-0.052	-1.454	0.000
H6	-1.021	-1.951	0.000
H7	0.731	-2.209	0.000
H8	1.035	-0.348	1.623
H9	1.035	-0.348	-1.623
H10	-0.724	-0.306	1.853
H11	-0.724	-0.306	-1.853

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1944	2.5187	2.5187	3.3469	3.9474	4.1877	2.9964	2.9964	2.9377	2.9377
C2	1.1944		1.5405	1.5405	2.1583	2.8435	3.0027	2.1934	2.1934	2.2304	2.2304
C3	2.5187	1.5405		2.2250	1.5656	2.2278	2.2562	1.0900	2.9002	1.0886	3.0708
C4	2.5187	1.5405	2.2250		1.5656	2.2278	2.2562	2.9002	1.0900	3.0708	1.0886
C5	3.3469	2.1583	1.5656	1.5656		1.0882	1.0874	2.2456	2.2456	2.2811	2.2811
H6	3.9474	2.8435	2.2278	2.2278	1.0882		1.7702	3.0711	3.0711	2.4955	2.4955
H7	4.1877	3.0027	2.2562	2.2562	1.0874	1.7702		2.4886	2.4886	3.0284	3.0284
H8	2.9964	2.1934	1.0900	2.9002	2.2456	3.0711	2.4886		3.2463	1.7745	3.8960
H9	2.9964	2.1934	2.9002	1.0900	2.2456	3.0711	2.4886	3.2463		3.8960	1.7745
H10	2.9377	2.2304	1.0886	3.0708	2.2811	2.4955	3.0284	1.7745	3.8960		3.7057
H11	2.9377	2.2304	3.0708	1.0886	2.2811	2.4955	3.0284	3.8960	1.7745	3.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.742	O1	C2	C4	133.742
C2	C3	C5	88.027	C2	C3	H8	111.844
C2	C3	H10	114.985	C2	C4	C5	88.027
C2	C4	H9	111.844	C2	C4	H11	114.985
C3	C2	C4	92.465	C3	C5	C4	90.564
C3	C5	H6	112.940	C3	C5	H7	115.333
C4	C5	H6	112.940	C4	C5	H7	115.333
C5	C3	H8	114.278	C5	C3	H10	117.376
C5	C4	H9	114.278	C5	C4	H11	117.376
H6	C5	H7	108.909	H8	C3	H10	109.082
H9	C4	H11	109.082

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/CEP-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	-0.155
2	C	-0.084
3	C	-0.178
4	C	-0.178
5	C	-0.245
6	H	0.119
7	H	0.143
8	H	0.135
9	H	0.135
10	H	0.154
11	H	0.154

	x	y	z	Total
	0.340	-3.340	0.000	3.357
CHELPG
AIM
ESP

	x	y	z
x	4.652	-0.095	0.000
y	-0.095	6.907	0.000
z	0.000	0.000	6.231

<r²>	88.742
(<r²>)^1/2	9.420

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)