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	hartrees
Energy at 0K	-228.719321
Energy at 298.15K	-228.726076
Nuclear repulsion energy	166.490805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3070	6.25
2	A'	3084	3033	0.68
3	A'	3053	3003	11.88
4	A'	3019	2970	5.25
5	A'	1838	1808	181.05
6	A'	1478	1454	6.27
7	A'	1423	1400	4.55
8	A'	1218	1198	13.05
9	A'	1199	1179	19.37
10	A'	1068	1051	0.98
11	A'	975	959	3.16
12	A'	853	839	0.48
13	A'	723	711	8.74
14	A'	663	652	3.29
15	A'	425	418	0.30
16	A'	96	94	3.31
17	A"	3087	3036	1.59
18	A"	3013	2964	0.87
19	A"	1405	1382	38.97
20	A"	1241	1221	0.07
21	A"	1213	1193	1.01
22	A"	1159	1140	0.01
23	A"	1028	1011	123.55
24	A"	970	954	1.15
25	A"	924	909	2.89
26	A"	611	601	0.00
27	A"	445	438	0.51

Atom	x (Å)	y (Å)	z (Å)
O1	-0.458	1.838	0.000
C2	-0.111	0.672	0.000
C3	0.163	-0.370	1.105
C4	0.163	-0.370	-1.105
C5	0.163	-1.467	0.000
H6	-0.773	-2.046	0.000
H7	1.026	-2.146	0.000
H8	1.162	-0.210	1.551
H9	1.162	-0.210	-1.551
H10	-0.590	-0.439	1.906
H11	-0.590	-0.439	-1.906

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2167	2.5456	2.5456	3.3623	3.8967	4.2509	3.0367	3.0367	2.9724	2.9724
C2	1.2167		1.5428	1.5428	2.1559	2.7976	3.0381	2.1912	2.1912	2.2576	2.2576
C3	2.5456	1.5428		2.2091	1.5565	2.2148	2.2623	1.1057	2.8419	1.1015	3.1038
C4	2.5456	1.5428	2.2091		1.5565	2.2148	2.2623	2.8419	1.1057	3.1038	1.1015
C5	3.3623	2.1559	1.5565	1.5565		1.1006	1.0984	2.2325	2.2325	2.2922	2.2922
H6	3.8967	2.7976	2.2148	2.2148	1.1006		1.8019	3.0856	3.0856	2.4996	2.4996
H7	4.2509	3.0381	2.2623	2.2623	1.0984	1.8019		2.4844	2.4844	3.0258	3.0258
H8	3.0367	2.1912	1.1057	2.8419	2.2325	3.0856	2.4844		3.1025	1.8016	3.8822
H9	3.0367	2.1912	2.8419	1.1057	2.2325	3.0856	2.4844	3.1025		3.8822	1.8016
H10	2.9724	2.2576	1.1015	3.1038	2.2922	2.4996	3.0258	1.8016	3.8822		3.8117
H11	2.9724	2.2576	3.1038	1.1015	2.2922	2.4996	3.0258	3.8822	1.8016	3.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.248	O1	C2	C4	134.248
C2	C3	C5	88.149	C2	C3	H8	110.568
C2	C3	H10	116.248	C2	C4	C5	88.149
C2	C4	H9	110.568	C2	C4	H11	116.248
C3	C2	C4	91.443	C3	C5	C4	90.412
C3	C5	H6	111.779	C3	C5	H7	115.812
C4	C5	H6	111.779	C4	C5	H7	115.812
C5	C3	H8	112.886	C5	C3	H10	118.155
C5	C4	H9	112.886	C5	C4	H11	118.155
H6	C5	H7	110.053	H8	C3	H10	109.414
H9	C4	H11	109.414

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: LSDA/3-21G

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	-0.384
2	C	0.343
3	C	-0.479
4	C	-0.479
5	C	-0.460
6	H	0.235
7	H	0.223
8	H	0.255
9	H	0.255
10	H	0.245
11	H	0.245

	x	y	z	Total
	0.799	-2.404	0.000	2.533
CHELPG
AIM
ESP

	x	y	z
x	4.880	-0.437	0.000
y	-0.437	6.379	0.000
z	0.000	0.000	6.019

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)