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	hartrees
Energy at 0K	-231.240948
Energy at 298.15K	-231.247765
HF Energy	-231.240948
Nuclear repulsion energy	168.180256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	24.87
2	A'	3141	3005	1.63
3	A'	3105	2970	21.20
4	A'	3089	2955	9.28
5	A'	1905	1823	349.49
6	A'	1500	1435	1.45
7	A'	1464	1400	1.14
8	A'	1259	1205	4.98
9	A'	1235	1182	0.35
10	A'	1109	1061	0.16
11	A'	986	944	2.11
12	A'	859	822	2.76
13	A'	744	712	3.77
14	A'	685	655	1.95
15	A'	423	405	1.16
16	A'	60	57	4.08
17	A"	3148	3011	3.28
18	A"	3085	2952	12.08
19	A"	1452	1389	22.59
20	A"	1290	1234	6.30
21	A"	1244	1190	0.89
22	A"	1204	1152	2.61
23	A"	1106	1058	76.10
24	A"	969	927	0.22
25	A"	939	898	0.12
26	A"	658	630	0.06
27	A"	470	449	4.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.099	1.863	0.000
C2	-0.037	0.674	0.000
C3	0.038	-0.380	1.106
C4	0.038	-0.380	-1.106
C5	0.038	-1.470	0.000
H6	0.921	-2.102	0.000
H7	-0.846	-2.104	0.000
H8	-0.820	-0.374	1.776
H9	-0.820	-0.374	-1.776
H10	0.947	-0.310	1.704
H11	0.947	-0.310	-1.704

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1907	2.5045	2.5045	3.3361	4.0943	4.0367	2.9465	2.9465	2.9526	2.9526
C2	1.1907		1.5293	1.5293	2.1455	2.9367	2.8933	2.2063	2.2063	2.1995	2.1995
C3	2.5045	1.5293		2.2112	1.5527	2.2290	2.2304	1.0890	3.0068	1.0900	2.9533
C4	2.5045	1.5293	2.2112		1.5527	2.2290	2.2304	3.0068	1.0890	2.9533	1.0900
C5	3.3361	2.1455	1.5527	1.5527		1.0860	1.0873	2.2565	2.2565	2.2524	2.2524
H6	4.0943	2.9367	2.2290	2.2290	1.0860		1.7668	3.0286	3.0286	2.4726	2.4726
H7	4.0367	2.8933	2.2304	2.2304	1.0873	1.7668		2.4792	2.4792	3.0547	3.0547
H8	2.9465	2.2063	1.0890	3.0068	2.2565	3.0286	2.4792		3.5523	1.7695	3.9031
H9	2.9465	2.2063	3.0068	1.0890	2.2565	3.0286	2.4792	3.5523		3.9031	1.7695
H10	2.9526	2.1995	1.0900	2.9533	2.2524	2.4726	3.0547	1.7695	3.9031		3.4071
H11	2.9526	2.1995	2.9533	1.0900	2.2524	2.4726	3.0547	3.9031	1.7695	3.4071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.692	O1	C2	C4	133.692
C2	C3	C5	88.231	C2	C3	H8	113.778
C2	C3	H10	113.149	C2	C4	C5	88.231
C2	C4	H9	113.778	C2	C4	H11	113.149
C3	C2	C4	92.598	C3	C5	C4	90.802
C3	C5	H6	114.118	C3	C5	H7	114.151
C4	C5	H6	114.118	C4	C5	H7	114.151
C5	C3	H8	116.232	C5	C3	H10	115.815
C5	C4	H9	116.232	C5	C4	H11	115.815
H6	C5	H7	108.770	H8	C3	H10	108.593
H9	C4	H11	108.593

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.757
2	C	0.557
3	C	-0.419
4	C	-0.419
5	C	-0.500
6	H	0.295
7	H	0.221
8	H	0.284
9	H	0.284
10	H	0.227
11	H	0.227

	x	y	z	Total
	0.684	-3.016	0.000	3.093
CHELPG
AIM
ESP

	x	y	z
x	6.012	-0.403	0.000
y	-0.403	8.269	0.000
z	0.000	0.000	7.682

<r²>	105.383
(<r²>)^1/2	10.266

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)