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	hartrees
Energy at 0K	-231.312966
Energy at 298.15K	-231.319617
HF Energy	-231.312966
Nuclear repulsion energy	167.384190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3025	27.13
2	A'	3099	2992	3.75
3	A'	3083	2977	24.86
4	A'	3059	2953	8.31
5	A'	1862	1797	331.74
6	A'	1503	1451	1.09
7	A'	1447	1397	0.66
8	A'	1244	1201	7.47
9	A'	1224	1182	0.01
10	A'	1101	1063	0.23
11	A'	964	930	2.92
12	A'	834	805	3.13
13	A'	744	718	3.86
14	A'	673	650	0.94
15	A'	402	388	1.56
16	A'	19	18	4.34
17	A"	3105	2998	0.02
18	A"	3054	2949	16.00
19	A"	1433	1383	21.18
20	A"	1277	1232	4.82
21	A"	1226	1183	0.01
22	A"	1197	1156	1.89
23	A"	1081	1043	92.47
24	A"	953	920	0.00
25	A"	917	886	0.22
26	A"	631	609	0.00
27	A"	460	444	3.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.025	1.875	0.000
C2	-0.006	0.678	0.000
C3	0.009	-0.383	1.109
C4	0.009	-0.383	-1.109
C5	0.009	-1.478	0.000
H6	0.892	-2.114	0.000
H7	-0.877	-2.111	0.000
H8	-0.870	-0.351	1.756
H9	-0.870	-0.351	-1.756
H10	0.900	-0.339	1.739
H11	0.900	-0.339	-1.739

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1973	2.5161	2.5161	3.3536	4.0934	4.0763	2.9586	2.9586	2.9633	2.9633
C2	1.1973		1.5350	1.5350	2.1563	2.9330	2.9220	2.2112	2.2112	2.2086	2.2086
C3	2.5161	1.5350		2.2186	1.5589	2.2379	2.2365	1.0918	2.9974	1.0920	2.9845
C4	2.5161	1.5350	2.2186		1.5589	2.2379	2.2365	2.9974	1.0918	2.9845	1.0920
C5	3.3536	2.1563	1.5589	1.5589		1.0885	1.0886	2.2644	2.2644	2.2617	2.2617
H6	4.0934	2.9330	2.2379	2.2379	1.0885		1.7692	3.0495	3.0495	2.4848	2.4848
H7	4.0763	2.9220	2.2365	2.2365	1.0886	1.7692		2.4865	2.4865	3.0531	3.0531
H8	2.9586	2.2112	1.0918	2.9974	2.2644	3.0495	2.4865		3.5122	1.7704	3.9176
H9	2.9586	2.2112	2.9974	1.0918	2.2644	3.0495	2.4865	3.5122		3.9176	1.7704
H10	2.9633	2.2086	1.0920	2.9845	2.2617	2.4848	3.0531	1.7704	3.9176		3.4774
H11	2.9633	2.2086	2.9845	1.0920	2.2617	2.4848	3.0531	3.9176	1.7704	3.4774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.725	O1	C2	C4	133.725
C2	C3	C5	88.358	C2	C3	H8	113.584
C2	C3	H10	113.355	C2	C4	C5	88.358
C2	C4	H9	113.584	C2	C4	H11	113.355
C3	C2	C4	92.549	C3	C5	C4	90.729
C3	C5	H6	114.230	C3	C5	H7	114.111
C4	C5	H6	114.230	C4	C5	H7	114.111
C5	C3	H8	116.245	C5	C3	H10	116.006
C5	C4	H9	116.245	C5	C4	H11	116.006
H6	C5	H7	108.709	H8	C3	H10	108.332
H9	C4	H11	108.332

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/TZVP

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	-0.250
2	C	0.138
3	C	-0.251
4	C	-0.251
5	C	-0.268
6	H	0.136
7	H	0.136
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153

	x	y	z	Total
	0.050	-3.022	0.000	3.022
CHELPG
AIM
ESP

	x	y	z
x	5.589	-0.030	0.000
y	-0.030	7.878	0.000
z	0.000	0.000	7.260

<r²>	106.634
(<r²>)^1/2	10.326

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)