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	hartrees
Energy at 0K	-231.130676
Energy at 298.15K	-231.137156
HF Energy	-231.130676
Nuclear repulsion energy	165.430382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3039	33.68
2	A'	3023	2999	9.09
3	A'	3016	2991	28.91
4	A'	2986	2962	7.66
5	A'	1804	1789	239.51
6	A'	1486	1474	0.15
7	A'	1435	1423	1.65
8	A'	1212	1202	2.31
9	A'	1196	1186	0.06
10	A'	1071	1062	0.47
11	A'	937	930	1.65
12	A'	804	798	2.60
13	A'	729	723	4.27
14	A'	647	641	0.43
15	A'	386	383	0.76
16	A'	14	14	3.69
17	A"	3029	3005	0.10
18	A"	2982	2958	21.52
19	A"	1419	1408	11.20
20	A"	1241	1231	7.75
21	A"	1198	1189	0.02
22	A"	1162	1153	0.80
23	A"	1033	1025	94.48
24	A"	926	919	0.01
25	A"	893	886	1.59
26	A"	616	611	0.00
27	A"	434	431	1.68

Atom	x (Å)	y (Å)	z (Å)
O1	-0.050	1.898	0.000
C2	-0.015	0.688	0.000
C3	0.018	-0.388	1.120
C4	0.018	-0.388	-1.120
C5	0.018	-1.493	0.000
H6	0.908	-2.137	0.000
H7	-0.875	-2.135	0.000
H8	-0.859	-0.368	1.788
H9	-0.859	-0.368	-1.788
H10	0.925	-0.342	1.747
H11	0.925	-0.342	-1.747

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2106	2.5468	2.5468	3.3915	4.1468	4.1165	2.9973	2.9973	3.0027	3.0027
C2	1.2106		1.5537	1.5537	2.1809	2.9716	2.9508	2.2411	2.2411	2.2349	2.2349
C3	2.5468	1.5537		2.2404	1.5732	2.2594	2.2591	1.1024	3.0375	1.1034	3.0076
C4	2.5468	1.5537	2.2404		1.5732	2.2594	2.2591	3.0375	1.1024	3.0076	1.1034
C5	3.3915	2.1809	1.5732	1.5732		1.0988	1.1001	2.2874	2.2874	2.2805	2.2805
H6	4.1468	2.9716	2.2594	2.2594	1.0988		1.7839	3.0742	3.0742	2.5051	2.5051
H7	4.1165	2.9508	2.2591	2.2591	1.1001	1.7839		2.5140	2.5140	3.0837	3.0837
H8	2.9973	2.2411	1.1024	3.0375	2.2874	3.0742	2.5140		3.5758	1.7844	3.9596
H9	2.9973	2.2411	3.0375	1.1024	2.2874	3.0742	2.5140	3.5758		3.9596	1.7844
H10	3.0027	2.2349	1.1034	3.0076	2.2805	2.5051	3.0837	1.7844	3.9596		3.4942
H11	3.0027	2.2349	3.0076	1.1034	2.2805	2.5051	3.0837	3.9596	1.7844	3.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.862	O1	C2	C4	133.862
C2	C3	C5	88.448	C2	C3	H8	113.998
C2	C3	H10	113.436	C2	C4	C5	88.448
C2	C4	H9	113.998	C2	C4	H11	113.436
C3	C2	C4	92.277	C3	C5	C4	90.802
C3	C5	H6	114.292	C3	C5	H7	114.187
C4	C5	H6	114.292	C4	C5	H7	114.187
C5	C3	H8	116.390	C5	C3	H10	115.745
C5	C4	H9	116.390	C5	C4	H11	115.745
H6	C5	H7	108.434	H8	C3	H10	107.991
H9	C4	H11	107.991

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/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	-0.389
2	C	0.394
3	C	-0.317
4	C	-0.317
5	C	-0.259
6	H	0.133
7	H	0.134
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155

	x	y	z	Total
	0.093	-2.641	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	5.125	-0.060	0.000
y	-0.060	7.105	0.000
z	0.000	0.000	6.603

<r²>	108.249
(<r²>)^1/2	10.404

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)