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	hartrees
Energy at 0K	-231.284247
Energy at 298.15K	-231.290941
Nuclear repulsion energy	167.200618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3024	39.71
2	A'	3094	2990	8.45
3	A'	3079	2976	28.34
4	A'	3054	2951	9.99
5	A'	1876	1813	308.05
6	A'	1515	1464	1.63
7	A'	1461	1412	1.08
8	A'	1246	1204	6.69
9	A'	1230	1189	0.10
10	A'	1106	1068	0.35
11	A'	970	937	2.46
12	A'	839	810	2.07
13	A'	746	721	4.38
14	A'	674	651	1.28
15	A'	405	392	1.07
16	A'	42	40	3.96
17	A"	3100	2995	1.32
18	A"	3050	2947	24.29
19	A"	1447	1398	21.65
20	A"	1277	1234	4.71
21	A"	1234	1192	0.22
22	A"	1196	1156	1.73
23	A"	1076	1040	96.23
24	A"	959	927	0.13
25	A"	924	893	0.31
26	A"	639	617	0.01
27	A"	457	441	2.97

Atom	x (Å)	y (Å)	z (Å)
O1	-0.070	1.876	0.000
C2	0.000	0.682	0.000
C3	0.041	-0.384	1.109
C4	0.041	-0.384	-1.109
C5	-0.024	-1.478	0.000
H6	-0.956	-2.044	0.000
H7	0.808	-2.182	0.000
H8	0.971	-0.360	1.685
H9	0.971	-0.360	-1.685
H10	-0.794	-0.339	1.813
H11	-0.794	-0.339	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1959	2.5204	2.5204	3.3544	4.0188	4.1523	2.9870	2.9870	2.9525	2.9525
C2	1.1959		1.5394	1.5394	2.1604	2.8888	2.9763	2.2065	2.2065	2.2272	2.2272
C3	2.5204	1.5394		2.2188	1.5593	2.2316	2.2476	1.0941	2.9454	1.0932	3.0400
C4	2.5204	1.5394	2.2188		1.5593	2.2316	2.2476	2.9454	1.0941	3.0400	1.0932
C5	3.3544	2.1604	1.5593	1.5593		1.0905	1.0901	2.2542	2.2542	2.2757	2.2757
H6	4.0188	2.8888	2.2316	2.2316	1.0905		1.7698	3.0647	3.0647	2.4943	2.4943
H7	4.1523	2.9763	2.2476	2.2476	1.0901	1.7698		2.4878	2.4878	3.0419	3.0419
H8	2.9870	2.2065	1.0941	2.9454	2.2542	3.0647	2.4878		3.3705	1.7699	3.9186
H9	2.9870	2.2065	2.9454	1.0941	2.2542	3.0647	2.4878	3.3705		3.9186	1.7699
H10	2.9525	2.2272	1.0932	3.0400	2.2757	2.4943	3.0419	1.7699	3.9186		3.6266
H11	2.9525	2.2272	3.0400	1.0932	2.2757	2.4943	3.0419	3.9186	1.7699	3.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.880	O1	C2	C4	133.880
C2	C3	C5	88.401	C2	C3	H8	112.738
C2	C3	H10	114.496	C2	C4	C5	88.401
C2	C4	H9	112.738	C2	C4	H11	114.496
C3	C2	C4	92.218	C3	C5	C4	90.710
C3	C5	H6	113.560	C3	C5	H7	114.912
C4	C5	H6	113.560	C4	C5	H7	114.912
C5	C3	H8	115.209	C5	C3	H10	117.088
C5	C4	H9	115.209	C5	C4	H11	117.088
H6	C5	H7	108.504	H8	C3	H10	108.029
H9	C4	H11	108.029

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/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	ESP
1	O	-0.273	-0.512
2	C	0.307	0.648
3	C	-0.496	-0.311
4	C	-0.496	-0.311
5	C	-0.429	0.076
6	H	0.222	0.015
7	H	0.220	0.016
8	H	0.237	0.095
9	H	0.237	0.095
10	H	0.236	0.094
11	H	0.236	0.094

	x	y	z	Total
	0.170	-2.760	0.000	2.765
CHELPG
AIM
ESP	0.199	-2.835	0.000	2.841

	x	y	z
x	5.268	-0.060	0.000
y	-0.060	7.289	0.000
z	0.000	0.000	6.891

<r²>	106.717
(<r²>)^1/2	10.330

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)