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	hartrees
Energy at 0K	-230.066864
Energy at 298.15K	-230.073459
Nuclear repulsion energy	168.620527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3044	8.19
2	A'	3045	3011	0.49
3	A'	3021	2988	16.21
4	A'	2993	2960	6.31
5	A'	1863	1842	304.87
6	A'	1421	1405	3.73
7	A'	1357	1342	2.36
8	A'	1179	1166	10.49
9	A'	1171	1158	4.75
10	A'	1047	1035	0.17
11	A'	986	976	4.24
12	A'	839	830	1.95
13	A'	713	705	4.50
14	A'	667	660	2.99
15	A'	382	378	0.24
16	A'	50	50	4.03
17	A"	3050	3017	1.47
18	A"	2988	2956	2.71
19	A"	1337	1322	32.00
20	A"	1220	1207	13.44
21	A"	1175	1162	0.74
22	A"	1124	1112	5.14
23	A"	1074	1062	86.54
24	A"	939	928	0.27
25	A"	900	890	0.04
26	A"	571	565	0.01
27	A"	453	448	2.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.330	1.831	0.000
C2	-0.073	0.663	0.000
C3	0.116	-0.370	1.093
C4	0.116	-0.370	-1.093
C5	0.116	-1.452	0.000
H6	-0.798	-2.059	0.000
H7	0.980	-2.127	0.000
H8	1.080	-0.242	1.608
H9	1.080	-0.242	-1.608
H10	-0.674	-0.398	1.857
H11	-0.674	-0.398	-1.857

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1963	2.4980	2.4980	3.3136	3.9184	4.1688	2.9789	2.9789	2.9217	2.9217
C2	1.1963		1.5158	1.5158	2.1235	2.8166	2.9814	2.1762	2.1762	2.2213	2.2213
C3	2.4980	1.5158		2.1861	1.5380	2.2094	2.2418	1.1011	2.8711	1.0991	3.0540
C4	2.4980	1.5158	2.1861		1.5380	2.2094	2.2418	2.8711	1.1011	3.0540	1.0991
C5	3.3136	2.1235	1.5380	1.5380		1.0967	1.0959	2.2318	2.2318	2.2767	2.2767
H6	3.9184	2.8166	2.2094	2.2094	1.0967		1.7788	3.0683	3.0683	2.4945	2.4945
H7	4.1688	2.9814	2.2418	2.2418	1.0959	1.7788		2.4793	2.4793	3.0284	3.0284
H8	2.9789	2.1762	1.1011	2.8711	2.2318	3.0683	2.4793		3.2163	1.7788	3.8871
H9	2.9789	2.1762	2.8711	1.1011	2.2318	3.0683	2.4793	3.2163		3.8871	1.7788
H10	2.9217	2.2213	1.0991	3.0540	2.2767	2.4945	3.0284	1.7788	3.8871		3.7138
H11	2.9217	2.2213	3.0540	1.0991	2.2767	2.4945	3.0284	3.8871	1.7788	3.7138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.819	O1	C2	C4	133.819
C2	C3	C5	88.108	C2	C3	H8	111.552
C2	C3	H10	115.390	C2	C4	C5	88.108
C2	C4	H9	111.552	C2	C4	H11	115.390
C3	C2	C4	92.294	C3	C5	C4	90.579
C3	C5	H6	112.904	C3	C5	H7	115.648
C4	C5	H6	112.904	C4	C5	H7	115.648
C5	C3	H8	114.474	C5	C3	H10	118.436
C5	C4	H9	114.474	C5	C4	H11	118.436
H6	C5	H7	108.443	H8	C3	H10	107.900
H9	C4	H11	107.900

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: LSDA/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	-0.201
2	C	0.153
3	C	-0.247
4	C	-0.247
5	C	-0.209
6	H	0.118
7	H	0.119
8	H	0.130
9	H	0.130
10	H	0.127
11	H	0.127

	x	y	z	Total
	0.636	-2.811	0.000	2.882
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)