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	hartrees
Energy at 0K	-231.204735
Energy at 298.15K	-231.211502
Nuclear repulsion energy	167.707711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3042	23.59
2	A'	3145	3014	3.10
3	A'	3111	2982	23.95
4	A'	3087	2958	7.86
5	A'	1888	1810	336.99
6	A'	1486	1424	1.14
7	A'	1430	1371	1.69
8	A'	1231	1180	4.61
9	A'	1216	1166	1.19
10	A'	1088	1042	0.08
11	A'	994	952	2.09
12	A'	860	825	2.20
13	A'	737	706	3.11
14	A'	683	654	2.63
15	A'	399	382	0.99
16	A'	70	67	4.12
17	A"	3151	3019	3.45
18	A"	3083	2954	12.36
19	A"	1413	1354	22.83
20	A"	1265	1212	10.22
21	A"	1224	1173	1.60
22	A"	1175	1126	6.18
23	A"	1102	1056	64.88
24	A"	948	909	0.14
25	A"	940	901	0.07
26	A"	618	592	0.03
27	A"	465	446	4.42

Atom	x (Å)	y (Å)	z (Å)
O1	-0.377	1.831	0.000
C2	-0.084	0.668	0.000
C3	0.133	-0.368	1.103
C4	0.133	-0.368	-1.103
C5	0.133	-1.461	0.000
H6	-0.781	-2.063	0.000
H7	0.998	-2.131	0.000
H8	1.104	-0.231	1.597
H9	1.104	-0.231	-1.597
H10	-0.648	-0.408	1.872
H11	-0.648	-0.408	-1.872

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2000	2.5130	2.5130	3.3319	3.9156	4.1941	2.9994	2.9994	2.9308	2.9308
C2	1.2000		1.5287	1.5287	2.1401	2.8187	3.0004	2.1838	2.1838	2.2311	2.2311
C3	2.5130	1.5287		2.2059	1.5528	2.2193	2.2520	1.0982	2.8727	1.0963	3.0757
C4	2.5130	1.5287	2.2059		1.5528	2.2193	2.2520	2.8727	1.0982	3.0757	1.0963
C5	3.3319	2.1401	1.5528	1.5528		1.0946	1.0939	2.2379	2.2379	2.2855	2.2855
H6	3.9156	2.8187	2.2193	2.2193	1.0946		1.7804	3.0763	3.0763	2.5027	2.5027
H7	4.1941	3.0004	2.2520	2.2520	1.0939	1.7804		2.4846	2.4846	3.0301	3.0301
H8	2.9994	2.1838	1.0982	2.8727	2.2379	3.0763	2.4846		3.1945	1.7816	3.8901
H9	2.9994	2.1838	2.8727	1.0982	2.2379	3.0763	2.4846	3.1945		3.8901	1.7816
H10	2.9308	2.2311	1.0963	3.0757	2.2855	2.5027	3.0301	1.7816	3.8901		3.7436
H11	2.9308	2.2311	3.0757	1.0963	2.2855	2.5027	3.0301	3.8901	1.7816	3.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.776	O1	C2	C4	133.776
C2	C3	C5	87.970	C2	C3	H8	111.416
C2	C3	H10	115.424	C2	C4	C5	87.970
C2	C4	H9	111.416	C2	C4	H11	115.424
C3	C2	C4	92.356	C3	C5	C4	90.520
C3	C5	H6	112.778	C3	C5	H7	115.524
C4	C5	H6	112.778	C4	C5	H7	115.524
C5	C3	H8	114.075	C5	C3	H10	118.228
C5	C4	H9	114.075	C5	C4	H11	118.228
H6	C5	H7	108.886	H8	C3	H10	108.558
H9	C4	H11	108.558

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: mPW1PW91/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	-0.553
2	C	0.353
3	C	0.521
4	C	0.521
5	C	0.799
6	H	-0.293
7	H	-0.353
8	H	-0.197
9	H	-0.197
10	H	-0.300
11	H	-0.300

	x	y	z	Total
	0.759	-3.028	0.000	3.122
CHELPG
AIM
ESP

	x	y	z
x	6.043	-0.465	0.000
y	-0.465	8.351	0.000
z	0.000	0.000	7.815

<r²>	105.910
(<r²>)^1/2	10.291

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)