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	hartrees
Energy at 0K	-231.315634
Energy at 298.15K	-231.322328
Nuclear repulsion energy	167.570131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3024	26.67
2	A'	3095	2991	4.63
3	A'	3080	2977	24.52
4	A'	3055	2953	8.05
5	A'	1866	1804	310.06
6	A'	1500	1450	0.97
7	A'	1445	1397	1.07
8	A'	1238	1197	4.67
9	A'	1222	1181	0.17
10	A'	1098	1062	0.12
11	A'	965	933	2.42
12	A'	837	809	3.29
13	A'	740	715	3.41
14	A'	673	651	0.88
15	A'	402	389	1.26
16	A'	41	40	3.91
17	A"	3101	2997	1.10
18	A"	3051	2949	16.00
19	A"	1429	1382	19.19
20	A"	1273	1230	6.81
21	A"	1226	1185	0.19
22	A"	1187	1148	1.45
23	A"	1079	1043	87.04
24	A"	946	915	0.08
25	A"	916	886	0.33
26	A"	626	605	0.02
27	A"	459	443	3.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.071	1.872	0.000
C2	0.000	0.678	0.000
C3	0.042	-0.382	1.108
C4	0.042	-0.382	-1.108
C5	-0.025	-1.475	0.000
H6	-0.956	-2.036	0.000
H7	0.805	-2.178	0.000
H8	0.972	-0.357	1.677
H9	0.972	-0.357	-1.677
H10	-0.791	-0.336	1.810
H11	-0.791	-0.336	-1.810

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1957	2.5140	2.5140	3.3471	4.0069	4.1428	2.9775	2.9775	2.9438	2.9438
C2	1.1957		1.5340	1.5340	2.1534	2.8777	2.9668	2.1975	2.1975	2.2199	2.2199
C3	2.5140	1.5340		2.2154	1.5575	2.2268	2.2431	1.0910	2.9364	1.0901	3.0342
C4	2.5140	1.5340	2.2154		1.5575	2.2268	2.2431	2.9364	1.0910	3.0342	1.0901
C5	3.3471	2.1534	1.5575	1.5575		1.0874	1.0869	2.2492	2.2492	2.2715	2.2715
H6	4.0069	2.8777	2.2268	2.2268	1.0874		1.7667	3.0584	3.0584	2.4886	2.4886
H7	4.1428	2.9668	2.2431	2.2431	1.0869	1.7667		2.4815	2.4815	3.0352	3.0352
H8	2.9775	2.1975	1.0910	2.9364	2.2492	3.0584	2.4815		3.3547	1.7679	3.9073
H9	2.9775	2.1975	2.9364	1.0910	2.2492	3.0584	2.4815	3.3547		3.9073	1.7679
H10	2.9438	2.2199	1.0901	3.0342	2.2715	2.4886	3.0352	1.7679	3.9073		3.6193
H11	2.9438	2.2199	3.0342	1.0901	2.2715	2.4886	3.0352	3.9073	1.7679	3.6193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.762	O1	C2	C4	133.762
C2	C3	C5	88.297	C2	C3	H8	112.578
C2	C3	H10	114.493	C2	C4	C5	88.297
C2	C4	H9	112.578	C2	C4	H11	114.493
C3	C2	C4	92.455	C3	C5	C4	90.669
C3	C5	H6	113.497	C3	C5	H7	114.878
C4	C5	H6	113.497	C4	C5	H7	114.878
C5	C3	H8	115.121	C5	C3	H10	117.077
C5	C4	H9	115.121	C5	C4	H11	117.077
H6	C5	H7	108.688	H8	C3	H10	108.302
H9	C4	H11	108.302

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	O	-0.250	-0.516
2	C	0.213	0.622
3	C	-0.213	-0.278
4	C	-0.213	-0.278
5	C	-0.168	0.104
6	H	0.100	0.003
7	H	0.100	0.002
8	H	0.108	0.085
9	H	0.108	0.085
10	H	0.107	0.085
11	H	0.107	0.085

	x	y	z	Total
	0.174	-2.875	0.000	2.880
CHELPG
AIM
ESP	0.199	-2.944	0.000	2.950

	x	y	z
x	5.645	-0.058	0.000
y	-0.058	7.831	0.000
z	0.000	0.000	7.345

<r²>	106.331
(<r²>)^1/2	10.312

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)