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	hartrees
Energy at 0K	-229.823067
Energy at 298.15K	-229.830068
Nuclear repulsion energy	168.721050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2968	44.19
2	A'	3251	2944	3.76
3	A'	3223	2918	24.40
4	A'	3204	2901	16.14
5	A'	2081	1884	367.99
6	A'	1622	1469	0.14
7	A'	1572	1423	0.83
8	A'	1373	1243	0.40
9	A'	1326	1201	0.37
10	A'	1207	1093	0.74
11	A'	1029	932	0.98
12	A'	917	831	0.94
13	A'	786	712	2.39
14	A'	729	660	3.55
15	A'	448	406	3.79
16	A'	59	53	4.21
17	A"	3259	2951	3.53
18	A"	3202	2899	24.48
19	A"	1560	1413	13.85
20	A"	1400	1268	9.96
21	A"	1337	1211	1.94
22	A"	1306	1182	1.09
23	A"	1193	1080	78.53
24	A"	1028	930	0.19
25	A"	985	892	0.01
26	A"	686	621	0.00
27	A"	501	454	7.84

Atom	x (Å)	y (Å)	z (Å)
O1	-0.110	1.848	0.000
C2	0.000	0.680	0.000
C3	0.070	-0.377	1.103
C4	0.070	-0.377	-1.103
C5	-0.050	-1.465	0.000
H6	-1.010	-1.964	0.000
H7	0.730	-2.214	0.000
H8	1.027	-0.364	1.615
H9	1.027	-0.364	-1.615
H10	-0.720	-0.326	1.843
H11	-0.720	-0.326	-1.843

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1740	2.4901	2.4901	3.3135	3.9176	4.1480	2.9661	2.9661	2.9145	2.9145
C2	1.1740		1.5289	1.5289	2.1446	2.8303	2.9839	2.1803	2.1803	2.2191	2.2191
C3	2.4901	1.5289		2.2066	1.5541	2.2149	2.2422	1.0852	2.8821	1.0835	3.0506
C4	2.4901	1.5289	2.2066		1.5541	2.2149	2.2422	2.8821	1.0852	3.0506	1.0835
C5	3.3135	2.1446	1.5541	1.5541		1.0826	1.0816	2.2314	2.2314	2.2675	2.2675
H6	3.9176	2.8303	2.2149	2.2149	1.0826		1.7583	3.0528	3.0528	2.4829	2.4829
H7	4.1480	2.9839	2.2422	2.2422	1.0816	1.7583		2.4732	2.4732	3.0106	3.0106
H8	2.9661	2.1803	1.0852	2.8821	2.2314	3.0528	2.4732		3.2306	1.7623	3.8745
H9	2.9661	2.1803	2.8821	1.0852	2.2314	3.0528	2.4732	3.2306		3.8745	1.7623
H10	2.9145	2.2191	1.0835	3.0506	2.2675	2.4829	3.0106	1.7623	3.8745		3.6853
H11	2.9145	2.2191	3.0506	1.0835	2.2675	2.4829	3.0106	3.8745	1.7623	3.6853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.792	O1	C2	C4	133.792
C2	C3	C5	88.149	C2	C3	H8	111.914
C2	C3	H10	115.237	C2	C4	C5	88.149
C2	C4	H9	111.914	C2	C4	H11	115.237
C3	C2	C4	92.376	C3	C5	C4	90.457
C3	C5	H6	113.065	C3	C5	H7	115.405
C4	C5	H6	113.065	C4	C5	H7	115.405
C5	C3	H8	114.269	C5	C3	H10	117.450
C5	C4	H9	114.269	C5	C4	H11	117.450
H6	C5	H7	108.673	H8	C3	H10	108.703
H9	C4	H11	108.703

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/6-31G(2df,p)

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	-0.396
2	C	0.466
3	C	-0.363
4	C	-0.363
5	C	-0.271
6	H	0.144
7	H	0.141
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

	x	y	z	Total
	0.294	-3.058	0.000	3.072
CHELPG
AIM
ESP

	x	y	z
x	5.091	-0.093	0.000
y	-0.093	6.733	0.000
z	0.000	0.000	6.254

<r²>	104.876
(<r²>)^1/2	10.241

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)