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	hartrees
Energy at 0K	-229.982536
Energy at 298.15K	-229.989152
Nuclear repulsion energy	168.016608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3042	10.05
2	A'	3068	3011	0.85
3	A'	3038	2981	16.90
4	A'	3011	2955	6.11
5	A'	1888	1853	260.96
6	A'	1440	1414	2.18
7	A'	1379	1353	2.98
8	A'	1191	1169	11.04
9	A'	1178	1156	2.57
10	A'	1053	1033	0.84
11	A'	991	973	3.13
12	A'	845	829	0.62
13	A'	721	707	5.83
14	A'	666	654	4.05
15	A'	383	375	0.10
16	A'	65	64	3.95
17	A"	3073	3015	1.82
18	A"	3006	2950	2.77
19	A"	1359	1334	25.74
20	A"	1231	1208	15.11
21	A"	1181	1159	1.79
22	A"	1135	1114	7.19
23	A"	1079	1059	88.12
24	A"	947	930	0.56
25	A"	909	892	0.05
26	A"	582	572	0.02
27	A"	451	443	1.96

Atom	x (Å)	y (Å)	z (Å)
O1	-0.396	1.827	0.000
C2	-0.089	0.662	0.000
C3	0.139	-0.368	1.096
C4	0.139	-0.368	-1.096
C5	0.139	-1.452	0.000
H6	-0.783	-2.053	0.000
H7	1.000	-2.136	0.000
H8	1.118	-0.223	1.588
H9	1.118	-0.223	-1.588
H10	-0.631	-0.412	1.884
H11	-0.631	-0.412	-1.884

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2042	2.5111	2.5111	3.3219	3.8990	4.2017	3.0025	3.0025	2.9349	2.9349
C2	1.2042		1.5215	1.5215	2.1264	2.8026	3.0031	2.1820	2.1820	2.2350	2.2350
C3	2.5111	1.5215		2.1915	1.5410	2.2110	2.2511	1.1047	2.8598	1.1027	3.0776
C4	2.5111	1.5215	2.1915		1.5410	2.2110	2.2511	2.8598	1.1047	3.0776	1.1027
C5	3.3219	2.1264	1.5410	1.5410		1.1006	1.0998	2.2331	2.2331	2.2854	2.2854
H6	3.8990	2.8026	2.2110	2.2110	1.1006		1.7846	3.0789	3.0789	2.5030	2.5030
H7	4.2017	3.0031	2.2511	2.2511	1.0998	1.7846		2.4886	2.4886	3.0303	3.0303
H8	3.0025	2.1820	1.1047	2.8598	2.2331	3.0789	2.4886		3.1750	1.7837	3.8913
H9	3.0025	2.1820	2.8598	1.1047	2.2331	3.0789	2.4886	3.1750		3.8913	1.7837
H10	2.9349	2.2350	1.1027	3.0776	2.2854	2.5030	3.0303	1.7837	3.8913		3.7672
H11	2.9349	2.2350	3.0776	1.1027	2.2854	2.5030	3.0303	3.8913	1.7837	3.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.888	O1	C2	C4	133.888
C2	C3	C5	87.949	C2	C3	H8	111.378
C2	C3	H10	115.878	C2	C4	C5	87.949
C2	C4	H9	111.378	C2	C4	H11	115.878
C3	C2	C4	92.136	C3	C5	C4	90.645
C3	C5	H6	112.587	C3	C5	H7	115.954
C4	C5	H6	112.587	C4	C5	H7	115.954
C5	C3	H8	114.127	C5	C3	H10	118.715
C5	C4	H9	114.127	C5	C4	H11	118.715
H6	C5	H7	108.395	H8	C3	H10	107.809
H9	C4	H11	107.809

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: LSDA/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
1	O	-0.364
2	C	0.339
3	C	-0.328
4	C	-0.328
5	C	-0.293
6	H	0.152
7	H	0.142
8	H	0.172
9	H	0.172
10	H	0.168
11	H	0.168

	x	y	z	Total
	0.747	-2.686	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	5.284	-0.413	0.000
y	-0.413	6.955	0.000
z	0.000	0.000	6.577

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)