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	hartrees
Energy at 0K	-231.312779
Energy at 298.15K	-231.319460
Nuclear repulsion energy	167.580360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3021	24.65
2	A'	3091	2989	3.60
3	A'	3074	2973	23.12
4	A'	3050	2949	8.30
5	A'	1862	1801	339.00
6	A'	1500	1451	1.05
7	A'	1446	1398	1.09
8	A'	1238	1197	4.11
9	A'	1222	1182	0.28
10	A'	1096	1060	0.09
11	A'	965	933	2.38
12	A'	837	810	4.13
13	A'	739	714	3.11
14	A'	673	651	0.88
15	A'	406	393	1.52
16	A'	36	35	4.15
17	A"	3097	2995	1.16
18	A"	3046	2946	14.52
19	A"	1431	1383	21.47
20	A"	1272	1230	5.80
21	A"	1226	1185	0.24
22	A"	1187	1148	1.17
23	A"	1080	1044	79.00
24	A"	947	916	0.07
25	A"	915	885	0.29
26	A"	626	605	0.03
27	A"	460	445	3.61

Atom	x (Å)	y (Å)	z (Å)
O1	-0.193	1.862	0.000
C2	-0.043	0.676	0.000
C3	0.068	-0.378	1.108
C4	0.068	-0.378	-1.108
C5	0.068	-1.474	0.000
H6	-0.828	-2.090	0.000
H7	0.939	-2.125	0.000
H8	0.997	-0.293	1.675
H9	0.997	-0.293	-1.675
H10	-0.764	-0.383	1.812
H11	-0.764	-0.383	-1.812

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1951	2.5129	2.5129	3.3462	4.0029	4.1443	2.9770	2.9770	2.9416	2.9416
C2	1.1951		1.5337	1.5337	2.1531	2.8757	2.9682	2.1965	2.1965	2.2197	2.2197
C3	2.5129	1.5337		2.2160	1.5582	2.2273	2.2441	1.0912	2.9348	1.0902	3.0366
C4	2.5129	1.5337	2.2160		1.5582	2.2273	2.2441	2.9348	1.0912	3.0366	1.0902
C5	3.3462	2.1531	1.5582	1.5582		1.0875	1.0871	2.2498	2.2498	2.2730	2.2730
H6	4.0029	2.8757	2.2273	2.2273	1.0875		1.7671	3.0601	3.0601	2.4903	2.4903
H7	4.1443	2.9682	2.2441	2.2441	1.0871	1.7671		2.4827	2.4827	3.0360	3.0360
H8	2.9770	2.1965	1.0912	2.9348	2.2498	3.0601	2.4827		3.3493	1.7684	3.9074
H9	2.9770	2.1965	2.9348	1.0912	2.2498	3.0601	2.4827	3.3493		3.9074	1.7684
H10	2.9416	2.2197	1.0902	3.0366	2.2730	2.4903	3.0360	1.7684	3.9074		3.6246
H11	2.9416	2.2197	3.0366	1.0902	2.2730	2.4903	3.0360	3.9074	1.7684	3.6246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.733	O1	C2	C4	133.733
C2	C3	C5	88.269	C2	C3	H8	112.515
C2	C3	H10	114.494	C2	C4	C5	88.269
C2	C4	H9	112.515	C2	C4	H11	114.494
C3	C2	C4	92.511	C3	C5	C4	90.645
C3	C5	H6	113.475	C3	C5	H7	114.898
C4	C5	H6	113.475	C4	C5	H7	114.898
C5	C3	H8	115.108	C5	C3	H10	117.142
C5	C4	H9	115.108	C5	C4	H11	117.142
H6	C5	H7	108.708	H8	C3	H10	108.325
H9	C4	H11	108.325

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.689
2	C	0.392
3	C	-0.139
4	C	-0.139
5	C	-0.387
6	H	0.155
7	H	0.156
8	H	0.165
9	H	0.165
10	H	0.160
11	H	0.160

	x	y	z	Total
	0.383	-3.052	0.000	3.076
CHELPG
AIM
ESP

	x	y	z
x	5.934	-0.243	0.000
y	-0.243	8.420	0.000
z	0.000	0.000	7.839

<r²>	106.430
(<r²>)^1/2	10.317

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)