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	hartrees
Energy at 0K	-231.195498
Energy at 298.15K	-231.202250
Nuclear repulsion energy	167.700533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3026	33.69
2	A'	3111	2995	6.47
3	A'	3088	2973	26.44
4	A'	3063	2948	9.94
5	A'	1893	1823	316.08
6	A'	1509	1452	1.99
7	A'	1454	1400	1.80
8	A'	1245	1198	8.66
9	A'	1229	1184	0.37
10	A'	1102	1061	0.48
11	A'	986	950	2.66
12	A'	853	822	1.35
13	A'	742	715	5.02
14	A'	679	654	2.36
15	A'	405	390	0.66
16	A'	66	63	3.97
17	A"	3116	3000	3.48
18	A"	3058	2944	19.32
19	A"	1438	1385	24.11
20	A"	1276	1228	5.54
21	A"	1234	1188	1.07
22	A"	1191	1146	2.65
23	A"	1089	1048	94.94
24	A"	959	923	0.30
25	A"	942	907	0.21
26	A"	632	609	0.01
27	A"	462	445	3.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.122	1.867	0.000
C2	0.000	0.678	0.000
C3	0.073	-0.383	1.104
C4	0.073	-0.383	-1.104
C5	-0.044	-1.469	0.000
H6	-1.011	-1.975	0.000
H7	0.743	-2.224	0.000
H8	1.036	-0.368	1.624
H9	1.036	-0.368	-1.624
H10	-0.719	-0.331	1.856
H11	-0.719	-0.331	-1.856

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1950	2.5143	2.5143	3.3366	3.9436	4.1815	2.9959	2.9959	2.9383	2.9383
C2	1.1950		1.5334	1.5334	2.1474	2.8395	2.9958	2.1924	2.1924	2.2317	2.2317
C3	2.5143	1.5334		2.2076	1.5523	2.2195	2.2482	1.0950	2.8930	1.0934	3.0642
C4	2.5143	1.5334	2.2076		1.5523	2.2195	2.2482	2.8930	1.0950	3.0642	1.0934
C5	3.3366	2.1474	1.5523	1.5523		1.0914	1.0907	2.2397	2.2397	2.2788	2.2788
H6	3.9436	2.8395	2.2195	2.2195	1.0914		1.7710	3.0678	3.0678	2.4962	2.4962
H7	4.1815	2.9958	2.2482	2.2482	1.0907	1.7710		2.4836	2.4836	3.0270	3.0270
H8	2.9959	2.1924	1.0950	2.8930	2.2397	3.0678	2.4836		3.2481	1.7711	3.8977
H9	2.9959	2.1924	2.8930	1.0950	2.2397	3.0678	2.4836	3.2481		3.8977	1.7711
H10	2.9383	2.2317	1.0934	3.0642	2.2788	2.4962	3.0270	1.7711	3.8977		3.7116
H11	2.9383	2.2317	3.0642	1.0934	2.2788	2.4962	3.0270	3.8977	1.7711	3.7116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.925	O1	C2	C4	133.925
C2	C3	C5	88.202	C2	C3	H8	111.967
C2	C3	H10	115.320	C2	C4	C5	88.202
C2	C4	H9	111.967	C2	C4	H11	115.320
C3	C2	C4	92.087	C3	C5	C4	90.646
C3	C5	H6	113.030	C3	C5	H7	115.452
C4	C5	H6	113.030	C4	C5	H7	115.452
C5	C3	H8	114.455	C5	C3	H10	117.890
C5	C4	H9	114.455	C5	C4	H11	117.890
H6	C5	H7	108.514	H8	C3	H10	108.053
H9	C4	H11	108.053

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3PW91/6-311G*

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	-0.287
2	C	0.322
3	C	-0.525
4	C	-0.525
5	C	-0.459
6	H	0.237
7	H	0.233
8	H	0.252
9	H	0.252
10	H	0.250
11	H	0.250

	x	y	z	Total
	0.305	-2.790	0.000	2.807
CHELPG
AIM
ESP

<r²>	105.885
(<r²>)^1/2	10.290

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)