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	hartrees
Energy at 0K	-229.691990
Energy at 298.15K	-229.699092
Nuclear repulsion energy	167.916812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	2938	22.82
2	A₁	3234	2920	15.19
3	A₁	1983	1791	300.11
4	A₁	1654	1494	1.38
5	A₁	1608	1452	0.07
6	A₁	1407	1270	3.27
7	A₁	1030	930	0.87
8	A₁	927	837	0.09
9	A₁	736	664	6.18
10	A₂	3287	2968	0.00
11	A₂	1348	1217	0.00
12	A₂	1078	973	0.00
13	A₂	763	689	0.00
14	B₁	3310	2989	38.23
15	B₁	3280	2961	2.11
16	B₁	1350	1219	0.07
17	B₁	1248	1127	1.24
18	B₁	824	744	5.51
19	B₁	454	410	3.19
20	B₁	77	69	6.62
21	B₂	3231	2917	17.04
22	B₂	1599	1444	26.72
23	B₂	1438	1299	2.33
24	B₂	1360	1228	0.00
25	B₂	1220	1101	107.86
26	B₂	992	896	0.47
27	B₂	496	447	10.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.873
C2	0.000	0.000	0.668
C3	0.000	1.106	-0.379
C4	0.000	-1.106	-0.379
C5	0.000	0.000	-1.476
H6	0.877	0.000	-2.106
H7	-0.877	0.000	-2.106
H8	-0.878	1.738	-0.346
H9	-0.878	-1.738	-0.346
H10	0.878	1.738	-0.346
H11	0.878	-1.738	-0.346

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2053	2.5087	2.5087	3.3495	4.0751	4.0751	2.9525	2.9525	2.9525	2.9525
C2	1.2053		1.5225	1.5225	2.1442	2.9097	2.9097	2.1954	2.1954	2.1954	2.1954
C3	2.5087	1.5225		2.2112	1.5579	2.2308	2.2308	1.0826	2.9761	1.0826	2.9761
C4	2.5087	1.5225	2.2112		1.5579	2.2308	2.2308	2.9761	1.0826	2.9761	1.0826
C5	3.3495	2.1442	1.5579	1.5579		1.0801	1.0801	2.2513	2.2513	2.2513	2.2513
H6	4.0751	2.9097	2.2308	2.2308	1.0801		1.7546	3.0331	3.0331	2.4734	2.4734
H7	4.0751	2.9097	2.2308	2.2308	1.0801	1.7546		2.4734	2.4734	3.0331	3.0331
H8	2.9525	2.1954	1.0826	2.9761	2.2513	3.0331	2.4734		3.4755	1.7567	3.8942
H9	2.9525	2.1954	2.9761	1.0826	2.2513	3.0331	2.4734	3.4755		3.8942	1.7567
H10	2.9525	2.1954	1.0826	2.9761	2.2513	2.4734	3.0331	1.7567	3.8942		3.4755
H11	2.9525	2.1954	2.9761	1.0826	2.2513	2.4734	3.0331	3.8942	1.7567	3.4755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.432	O1	C2	C4	133.432
C2	C3	C5	88.223	C2	C3	H8	113.789
C2	C3	H10	113.789	C2	C4	C5	88.223
C2	C4	H9	113.789	C2	C4	H11	113.789
C3	C2	C4	93.135	C3	C5	C4	90.419
C3	C5	H6	114.265	C3	C5	H7	114.265
C4	C5	H6	114.265	C4	C5	H7	114.265
C5	C3	H8	115.819	C5	C3	H10	115.819
C5	C4	H9	115.819	C5	C4	H11	115.819
H6	C5	H7	108.632	H8	C3	H10	108.442
H9	C4	H11	108.442

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/6-31G

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	CHELPG
1	O	-0.512	0.023
2	C	0.444	0.023
3	C	-0.388	-0.005
4	C	-0.388	-0.646
5	C	-0.352	0.731
6	H	0.180	0.071
7	H	0.180	0.071
8	H	0.209	0.071
9	H	0.209	0.071
10	H	0.209	-0.206
11	H	0.209	-0.206

	x	y	z	Total
	0.000	0.000	-3.603	3.603
CHELPG	-0.001	-3.627	0.000	3.627
AIM
ESP

<r²>	106.307
(<r²>)^1/2	10.311

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)