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	hartrees
Energy at 0K	-231.163673
Energy at 298.15K	-231.170197
Nuclear repulsion energy	165.429021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3057	28.27
2	A'	3024	3018	6.72
3	A'	3009	3004	28.00
4	A'	2980	2974	6.80
5	A'	1759	1755	312.04
6	A'	1445	1443	0.50
7	A'	1390	1388	1.64
8	A'	1175	1173	3.40
9	A'	1171	1169	0.62
10	A'	1047	1045	0.00
11	A'	930	928	2.32
12	A'	802	801	4.77
13	A'	716	715	2.84
14	A'	645	643	0.47
15	A'	378	377	0.97
16	A'	40	40	3.92
17	A"	3029	3024	1.24
18	A"	2975	2969	19.23
19	A"	1374	1371	19.16
20	A"	1205	1203	6.31
21	A"	1178	1176	0.29
22	A"	1126	1124	2.04
23	A"	1023	1021	73.55
24	A"	902	900	0.08
25	A"	879	878	0.48
26	A"	606	605	0.04
27	A"	435	434	2.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.192	1.890	0.000
C2	-0.042	0.683	0.000
C3	0.068	-0.385	1.120
C4	0.068	-0.385	-1.120
C5	0.068	-1.492	0.000
H6	-0.841	-2.115	0.000
H7	0.952	-2.149	0.000
H8	1.008	-0.300	1.697
H9	1.008	-0.300	-1.697
H10	-0.777	-0.388	1.833
H11	-0.777	-0.388	-1.833

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2161	2.5490	2.5490	3.3916	4.0572	4.1980	3.0190	3.0190	2.9814	2.9814
C2	1.2161		1.5517	1.5517	2.1776	2.9103	3.0015	2.2242	2.2242	2.2467	2.2467
C3	2.5490	1.5517		2.2405	1.5748	2.2528	2.2693	1.1063	2.9712	1.1054	3.0718
C4	2.5490	1.5517	2.2405		1.5748	2.2528	2.2693	2.9712	1.1063	3.0718	1.1054
C5	3.3916	2.1776	1.5748	1.5748		1.1023	1.1020	2.2770	2.2770	2.3007	2.3007
H6	4.0572	2.9103	2.2528	2.2528	1.1023		1.7939	3.0977	3.0977	2.5197	2.5197
H7	4.1980	3.0015	2.2693	2.2693	1.1020	1.7939		2.5106	2.5106	3.0747	3.0747
H8	3.0190	2.2242	1.1063	2.9712	2.2770	3.0977	2.5106		3.3939	1.7925	3.9567
H9	3.0190	2.2242	2.9712	1.1063	2.2770	3.0977	2.5106	3.3939		3.9567	1.7925
H10	2.9814	2.2467	1.1054	3.0718	2.3007	2.5197	3.0747	1.7925	3.9567		3.6661
H11	2.9814	2.2467	3.0718	1.1054	2.3007	2.5197	3.0747	3.9567	1.7925	3.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.769	O1	C2	C4	133.769
C2	C3	C5	88.293	C2	C3	H8	112.528
C2	C3	H10	114.417	C2	C4	C5	88.293
C2	C4	H9	112.528	C2	C4	H11	114.417
C3	C2	C4	92.435	C3	C5	C4	90.691
C3	C5	H6	113.420	C3	C5	H7	114.787
C4	C5	H6	113.420	C4	C5	H7	114.787
C5	C3	H8	115.149	C5	C3	H10	117.196
C5	C4	H9	115.149	C5	C4	H11	117.196
H6	C5	H7	108.941	H8	C3	H10	108.279
H9	C4	H11	108.279

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.462
2	C	0.275
3	C	1.094
4	C	1.094
5	C	1.392
6	H	-0.590
7	H	-0.632
8	H	-0.514
9	H	-0.514
10	H	-0.572
11	H	-0.572

	x	y	z	Total
	0.369	-2.985	0.000	3.008
CHELPG
AIM
ESP

	x	y	z
x	6.344	-0.271	0.000
y	-0.271	9.130	0.000
z	0.000	0.000	8.612

<r²>	108.980
(<r²>)^1/2	10.439

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)