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	hartrees
Energy at 0K	-231.237154
Energy at 298.15K	-231.243830
Nuclear repulsion energy	166.967864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3024	27.93
2	A'	3114	2992	5.73
3	A'	3093	2972	24.95
4	A'	3069	2948	7.74
5	A'	1891	1817	268.57
6	A'	1511	1452	0.37
7	A'	1457	1400	1.21
8	A'	1249	1200	3.11
9	A'	1226	1178	0.17
10	A'	1101	1058	0.62
11	A'	972	934	1.63
12	A'	841	808	1.70
13	A'	742	713	4.58
14	A'	674	647	1.14
15	A'	401	386	1.15
16	A'	41	39	3.99
17	A"	3119	2997	0.99
18	A"	3064	2944	15.25
19	A"	1442	1386	14.24
20	A"	1280	1230	9.65
21	A"	1229	1181	0.37
22	A"	1197	1150	2.11
23	A"	1089	1046	92.17
24	A"	954	916	0.09
25	A"	929	892	0.57
26	A"	631	606	0.00
27	A"	456	438	3.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.072	1.880	0.000
C2	0.000	0.679	0.000
C3	0.043	-0.385	1.111
C4	0.043	-0.385	-1.111
C5	-0.027	-1.478	0.000
H6	-0.964	-2.038	0.000
H7	0.803	-2.188	0.000
H8	0.978	-0.362	1.682
H9	0.978	-0.362	-1.682
H10	-0.790	-0.340	1.819
H11	-0.790	-0.340	-1.819

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2033	2.5257	2.5257	3.3589	4.0189	4.1615	2.9931	2.9931	2.9586	2.9586
C2	1.2033		1.5389	1.5389	2.1576	2.8835	2.9776	2.2065	2.2065	2.2296	2.2296
C3	2.5257	1.5389		2.2211	1.5598	2.2319	2.2496	1.0956	2.9447	1.0947	3.0462
C4	2.5257	1.5389	2.2211		1.5598	2.2319	2.2496	2.9447	1.0956	3.0462	1.0947
C5	3.3589	2.1576	1.5598	1.5598		1.0921	1.0917	2.2549	2.2549	2.2776	2.2776
H6	4.0189	2.8835	2.2319	2.2319	1.0921		1.7732	3.0679	3.0679	2.4949	2.4949
H7	4.1615	2.9776	2.2496	2.2496	1.0917	1.7732		2.4891	2.4891	3.0432	3.0432
H8	2.9931	2.2065	1.0956	2.9447	2.2549	3.0679	2.4891		3.3637	1.7732	3.9220
H9	2.9931	2.2065	2.9447	1.0956	2.2549	3.0679	2.4891	3.3637		3.9220	1.7732
H10	2.9586	2.2296	1.0947	3.0462	2.2776	2.4949	3.0432	1.7732	3.9220		3.6382
H11	2.9586	2.2296	3.0462	1.0947	2.2776	2.4949	3.0432	3.9220	1.7732	3.6382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.797	O1	C2	C4	133.797
C2	C3	C5	88.259	C2	C3	H8	112.681
C2	C3	H10	114.644	C2	C4	C5	88.259
C2	C4	H9	112.681	C2	C4	H11	114.644
C3	C2	C4	92.385	C3	C5	C4	90.792
C3	C5	H6	113.450	C3	C5	H7	114.937
C4	C5	H6	113.450	C4	C5	H7	114.937
C5	C3	H8	115.126	C5	C3	H10	117.110
C5	C4	H9	115.126	C5	C4	H11	117.110
H6	C5	H7	108.577	H8	C3	H10	108.108
H9	C4	H11	108.108

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/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	-0.415
2	C	0.395
3	C	-0.259
4	C	-0.259
5	C	-0.220
6	H	0.114
7	H	0.110
8	H	0.134
9	H	0.134
10	H	0.133
11	H	0.133

	x	y	z	Total
	0.179	-2.788	0.000	2.794
CHELPG
AIM
ESP

	x	y	z
x	5.062	-0.070	0.000
y	-0.070	6.938	0.000
z	0.000	0.000	6.403

<r²>	106.524
(<r²>)^1/2	10.321

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)