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	hartrees
Energy at 0K	-231.172543
Energy at 298.15K	-231.179343
Nuclear repulsion energy	167.742841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3032	23.32
2	A'	3155	3003	3.87
3	A'	3127	2976	22.92
4	A'	3102	2953	8.04
5	A'	1928	1835	284.02
6	A'	1530	1456	0.90
7	A'	1476	1405	1.71
8	A'	1267	1206	6.05
9	A'	1241	1181	0.42
10	A'	1116	1062	0.90
11	A'	998	950	1.96
12	A'	866	825	0.84
13	A'	750	714	4.93
14	A'	684	651	2.63
15	A'	407	387	0.77
16	A'	69	66	4.08
17	A"	3160	3008	2.73
18	A"	3098	2949	11.41
19	A"	1461	1390	18.61
20	A"	1297	1235	8.46
21	A"	1246	1186	1.72
22	A"	1210	1151	2.46
23	A"	1116	1062	92.11
24	A"	968	921	0.28
25	A"	958	912	0.20
26	A"	643	612	0.00
27	A"	465	443	3.57

Atom	x (Å)	y (Å)	z (Å)
O1	-0.128	1.867	0.000
C2	0.000	0.675	0.000
C3	0.077	-0.383	1.103
C4	0.077	-0.383	-1.103
C5	-0.047	-1.466	0.000
H6	-1.020	-1.962	0.000
H7	0.733	-2.228	0.000
H8	1.045	-0.371	1.616
H9	1.045	-0.371	-1.616
H10	-0.711	-0.332	1.859
H11	-0.711	-0.332	-1.859

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1994	2.5149	2.5149	3.3343	3.9322	4.1849	2.9992	2.9992	2.9382	2.9382
C2	1.1994		1.5305	1.5305	2.1413	2.8274	2.9939	2.1898	2.1898	2.2307	2.2307
C3	2.5149	1.5305		2.2066	1.5509	2.2167	2.2474	1.0952	2.8861	1.0935	3.0662
C4	2.5149	1.5305	2.2066		1.5509	2.2167	2.2474	2.8861	1.0952	3.0662	1.0935
C5	3.3343	2.1413	1.5509	1.5509		1.0916	1.0909	2.2367	2.2367	2.2770	2.2770
H6	3.9322	2.8274	2.2167	2.2167	1.0916		1.7729	3.0669	3.0669	2.4923	2.4923
H7	4.1849	2.9939	2.2474	2.2474	1.0909	1.7729		2.4812	2.4812	3.0232	3.0232
H8	2.9992	2.1898	1.0952	2.8861	2.2367	3.0669	2.4812		3.2312	1.7735	3.8937
H9	2.9992	2.1898	2.8861	1.0952	2.2367	3.0669	2.4812	3.2312		3.8937	1.7735
H10	2.9382	2.2307	1.0935	3.0662	2.2770	2.4923	3.0232	1.7735	3.8937		3.7187
H11	2.9382	2.2307	3.0662	1.0935	2.2770	2.4923	3.0232	3.8937	1.7735	3.7187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.843	O1	C2	C4	133.843
C2	C3	C5	88.037	C2	C3	H8	111.953
C2	C3	H10	115.435	C2	C4	C5	88.037
C2	C4	H9	111.953	C2	C4	H11	115.435
C3	C2	C4	92.250	C3	C5	C4	90.700
C3	C5	H6	112.888	C3	C5	H7	115.482
C4	C5	H6	112.888	C4	C5	H7	115.482
C5	C3	H8	114.309	C5	C3	H10	117.838
C5	C4	H9	114.309	C5	C4	H11	117.838
H6	C5	H7	108.650	H8	C3	H10	108.249
H9	C4	H11	108.249

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: mPW1PW91/6-31+G**

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	-0.426
2	C	0.438
3	C	-0.421
4	C	-0.421
5	C	-0.361
6	H	0.187
7	H	0.182
8	H	0.206
9	H	0.206
10	H	0.205
11	H	0.205

	x	y	z	Total
	0.325	-2.824	0.000	2.843
CHELPG
AIM
ESP

<r²>	105.946
(<r²>)^1/2	10.293

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)