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	hartrees
Energy at 0K	-229.959017
Energy at 298.15K	-229.965776
Nuclear repulsion energy	165.516862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3065	18.24
2	A'	3137	3026	5.04
3	A'	3116	3007	18.00
4	A'	3085	2977	6.10
5	A'	1833	1768	183.87
6	A'	1542	1487	2.24
7	A'	1493	1440	1.81
8	A'	1262	1218	12.25
9	A'	1246	1203	2.77
10	A'	1104	1065	0.64
11	A'	950	917	1.66
12	A'	844	814	1.00
13	A'	736	710	6.78
14	A'	659	636	1.25
15	A'	433	418	0.04
16	A'	68	66	3.48
17	A"	3140	3030	2.06
18	A"	3080	2972	8.94
19	A"	1479	1427	22.88
20	A"	1289	1244	0.21
21	A"	1256	1211	0.36
22	A"	1210	1168	0.09
23	A"	1024	989	108.14
24	A"	1006	971	6.21
25	A"	900	868	1.74
26	A"	648	625	0.01
27	A"	444	428	1.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.110	1.903	0.000
C2	0.000	0.691	0.000
C3	0.071	-0.393	1.119
C4	0.071	-0.393	-1.119
C5	-0.052	-1.494	0.000
H6	-1.028	-1.980	0.000
H7	0.741	-2.241	0.000
H8	1.043	-0.388	1.625
H9	1.043	-0.388	-1.625
H10	-0.730	-0.349	1.861
H11	-0.730	-0.349	-1.861

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2169	2.5606	2.5606	3.3974	3.9905	4.2307	3.0361	3.0361	2.9862	2.9862
C2	1.2169		1.5596	1.5596	2.1856	2.8626	3.0244	2.2117	2.2117	2.2532	2.2532
C3	2.5606	1.5596		2.2376	1.5743	2.2317	2.2617	1.0952	2.9104	1.0927	3.0858
C4	2.5606	1.5596	2.2376		1.5743	2.2317	2.2617	2.9104	1.0952	3.0858	1.0927
C5	3.3974	2.1856	1.5743	1.5743		1.0909	1.0895	2.2497	2.2497	2.2876	2.2876
H6	3.9905	2.8626	2.2317	2.2317	1.0909		1.7883	3.0765	3.0765	2.4929	2.4929
H7	4.2307	3.0244	2.2617	2.2617	1.0895	1.7883		2.4830	2.4830	3.0341	3.0341
H8	3.0361	2.2117	1.0952	2.9104	2.2497	3.0765	2.4830		3.2495	1.7883	3.9105
H9	3.0361	2.2117	2.9104	1.0952	2.2497	3.0765	2.4830	3.2495		3.9105	1.7883
H10	2.9862	2.2532	1.0927	3.0858	2.2876	2.4929	3.0341	1.7883	3.9105		3.7218
H11	2.9862	2.2532	3.0858	1.0927	2.2876	2.4929	3.0341	3.9105	1.7883	3.7218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.145	O1	C2	C4	134.145
C2	C3	C5	88.436	C2	C3	H8	111.637
C2	C3	H10	115.184	C2	C4	C5	88.436
C2	C4	H9	111.637	C2	C4	H11	115.184
C3	C2	C4	91.675	C3	C5	C4	90.573
C3	C5	H6	112.454	C3	C5	H7	114.999
C4	C5	H6	112.454	C4	C5	H7	114.999
C5	C3	H8	113.642	C5	C3	H10	116.972
C5	C4	H9	113.642	C5	C4	H11	116.972
H6	C5	H7	110.204	H8	C3	H10	109.635
H9	C4	H11	109.635

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/3-21G

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	ESP
1	O	-0.433	-0.459
2	C	0.399	0.615
3	C	-0.434	-0.367
4	C	-0.434	-0.367
5	C	-0.408	-0.010
6	H	0.208	0.049
7	H	0.201	0.051
8	H	0.228	0.122
9	H	0.228	0.122
10	H	0.222	0.123
11	H	0.222	0.123

	x	y	z	Total
	0.271	-2.548	0.000	2.562
CHELPG
AIM
ESP	0.292	-2.580	0.000	2.597

	x	y	z
x	4.670	-0.118	0.000
y	-0.118	6.454	0.000
z	0.000	0.000	5.923

<r²>	108.232
(<r²>)^1/2	10.403

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)