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	hartrees
Energy at 0K	-229.888083
Energy at 298.15K	-229.895075
HF Energy	-229.888083
Nuclear repulsion energy	168.990767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2962	48.88
2	A'	3241	2938	3.54
3	A'	3216	2915	23.88
4	A'	3198	2899	17.62
5	A'	2054	1862	415.27
6	A'	1622	1470	0.35
7	A'	1570	1423	0.62
8	A'	1371	1243	0.64
9	A'	1327	1203	0.39
10	A'	1209	1096	0.41
11	A'	1027	930	1.35
12	A'	914	829	1.62
13	A'	789	715	2.35
14	A'	729	661	3.46
15	A'	446	404	3.92
16	A'	53	48	4.58
17	A"	3249	2945	3.63
18	A"	3196	2897	24.94
19	A"	1558	1413	18.08
20	A"	1401	1270	8.28
21	A"	1335	1210	1.67
22	A"	1308	1185	1.19
23	A"	1198	1085	74.97
24	A"	1028	932	0.17
25	A"	982	890	0.00
26	A"	687	623	0.02
27	A"	502	455	8.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.111	1.847	0.000
C2	-0.044	0.674	0.000
C3	0.043	-0.374	1.103
C4	0.043	-0.374	-1.103
C5	0.043	-1.467	0.000
H6	0.923	-2.092	0.000
H7	-0.832	-2.101	0.000
H8	-0.807	-0.374	1.770
H9	-0.807	-0.374	-1.770
H10	0.947	-0.296	1.693
H11	0.947	-0.296	-1.693

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1747	2.4847	2.4847	3.3177	4.0727	4.0133	2.9241	2.9241	2.9288	2.9288
C2	1.1747		1.5240	1.5240	2.1430	2.9304	2.8850	2.1944	2.1944	2.1883	2.1883
C3	2.4847	1.5240		2.2051	1.5523	2.2227	2.2277	1.0815	2.9960	1.0825	2.9389
C4	2.4847	1.5240	2.2051		1.5523	2.2227	2.2277	2.9960	1.0815	2.9389	1.0825
C5	3.3177	2.1430	1.5523	1.5523		1.0789	1.0804	2.2477	2.2477	2.2482	2.2482
H6	4.0727	2.9304	2.2227	2.2227	1.0789		1.7541	3.0132	3.0132	2.4684	2.4684
H7	4.0133	2.8850	2.2277	2.2277	1.0804	1.7541		2.4733	2.4733	3.0478	3.0478
H8	2.9241	2.1944	1.0815	2.9960	2.2477	3.0132	2.4733		3.5402	1.7583	3.8829
H9	2.9241	2.1944	2.9960	1.0815	2.2477	3.0132	2.4733	3.5402		3.8829	1.7583
H10	2.9288	2.1883	1.0825	2.9389	2.2482	2.4684	3.0478	1.7583	3.8829		3.3855
H11	2.9288	2.1883	2.9389	1.0825	2.2482	2.4684	3.0478	3.8829	1.7583	3.3855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.642	O1	C2	C4	133.642
C2	C3	C5	88.309	C2	C3	H8	113.668
C2	C3	H10	113.095	C2	C4	C5	88.309
C2	C4	H9	113.668	C2	C4	H11	113.095
C3	C2	C4	92.682	C3	C5	C4	90.509
C3	C5	H6	114.076	C3	C5	H7	114.400
C4	C5	H6	114.076	C4	C5	H7	114.400
C5	C3	H8	116.023	C5	C3	H10	115.991
C5	C4	H9	116.023	C5	C4	H11	115.991
H6	C5	H7	108.651	H8	C3	H10	108.690
H9	C4	H11	108.690

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/Def2TZVPP

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	-0.396
2	C	0.240
3	C	-0.039
4	C	-0.039
5	C	-0.132
6	H	0.060
7	H	0.061
8	H	0.061
9	H	0.061
10	H	0.061
11	H	0.061

	x	y	z	Total
	0.601	-3.226	0.000	3.282
CHELPG
AIM
ESP

	x	y	z
x	5.468	-0.282	0.000
y	-0.282	7.396	0.000
z	0.000	0.000	6.798

<r²>	104.865
(<r²>)^1/2	10.240

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)