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	hartrees
Energy at 0K	-42.100932
Energy at 298.15K	-42.107651
Nuclear repulsion energy	89.695671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3053	45.08
2	A'	3160	3025	3.71
3	A'	3123	2989	25.79
4	A'	3102	2969	10.03
5	A'	1902	1821	338.52
6	A'	1492	1428	0.91
7	A'	1439	1377	3.28
8	A'	1241	1188	9.27
9	A'	1207	1156	1.36
10	A'	1041	996	1.37
11	A'	993	951	2.54
12	A'	861	825	0.23
13	A'	729	697	6.87
14	A'	668	640	6.91
15	A'	385	369	0.14
16	A'	93	89	3.96
17	A"	3169	3033	4.96
18	A"	3098	2965	14.49
19	A"	1425	1364	24.15
20	A"	1277	1222	8.09
21	A"	1219	1167	3.77
22	A"	1179	1128	4.02
23	A"	1110	1063	80.79
24	A"	956	915	0.00
25	A"	940	900	0.37
26	A"	611	585	0.16
27	A"	458	438	3.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.527	1.812	0.000
C2	-0.117	0.669	0.000
C3	0.187	-0.360	1.112
C4	0.187	-0.360	-1.112
C5	0.187	-1.461	0.000
H6	-0.741	-2.050	0.000
H7	1.046	-2.144	0.000
H8	1.181	-0.186	1.553
H9	1.181	-0.186	-1.553
H10	-0.556	-0.430	1.921
H11	-0.556	-0.430	-1.921

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2147	2.5423	2.5423	3.3498	3.8680	4.2574	3.0528	3.0528	2.9522	2.9522
C2	1.2147		1.5450	1.5450	2.1511	2.7895	3.0437	2.1969	2.1969	2.2557	2.2557
C3	2.5423	1.5450		2.2244	1.5650	2.2258	2.2715	1.1020	2.8500	1.0996	3.1232
C4	2.5423	1.5450	2.2244		1.5650	2.2258	2.2715	2.8500	1.1020	3.1232	1.0996
C5	3.3498	2.1511	1.5650	1.5650		1.0989	1.0981	2.2422	2.2422	2.3028	2.3028
H6	3.8680	2.7895	2.2258	2.2258	1.0989		1.7897	3.0957	3.0957	2.5197	2.5197
H7	4.2574	3.0437	2.2715	2.2715	1.0981	1.7897		2.5031	2.5031	3.0321	3.0321
H8	3.0528	2.1969	1.1020	2.8500	2.2422	3.0957	2.5031		3.1057	1.7922	3.8913
H9	3.0528	2.1969	2.8500	1.1020	2.2422	3.0957	2.5031	3.1057		3.8913	1.7922
H10	2.9522	2.2557	1.0996	3.1232	2.3028	2.5197	3.0321	1.7922	3.8913		3.8414
H11	2.9522	2.2557	3.1232	1.0996	2.3028	2.5197	3.0321	3.8913	1.7922	3.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.863	O1	C2	C4	133.863
C2	C3	C5	87.521	C2	C3	H8	111.084
C2	C3	H10	116.048	C2	C4	C5	87.521
C2	C4	H9	111.084	C2	C4	H11	116.048
C3	C2	C4	92.091	C3	C5	C4	90.582
C3	C5	H6	112.158	C3	C5	H7	115.960
C4	C5	H6	112.158	C4	C5	H7	115.960
C5	C3	H8	113.292	C5	C3	H10	118.543
C5	C4	H9	113.292	C5	C4	H11	118.543
H6	C5	H7	109.101	H8	C3	H10	108.987
H9	C4	H11	108.987

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B1B95/CEP-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	-0.022
2	C	-0.213
3	C	-0.241
4	C	-0.241
5	C	-0.320
6	H	0.148
7	H	0.186
8	H	0.159
9	H	0.159
10	H	0.193
11	H	0.193

	x	y	z	Total
	1.036	-2.858	0.000	3.040
CHELPG
AIM
ESP

	x	y	z
x	4.926	-0.612	0.000
y	-0.612	7.092	0.000
z	0.000	0.000	6.554

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)