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	hartrees
Energy at 0K	-42.032867
Energy at 298.15K	-42.039631
Nuclear repulsion energy	89.101940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3062	64.92
2	A'	3161	3027	4.61
3	A'	3126	2993	27.64
4	A'	3102	2970	14.61
5	A'	1790	1714	267.48
6	A'	1504	1440	3.34
7	A'	1456	1394	1.47
8	A'	1266	1212	13.53
9	A'	1215	1163	0.75
10	A'	1073	1027	2.36
11	A'	995	952	2.43
12	A'	866	829	0.15
13	A'	750	718	14.97
14	A'	675	647	5.38
15	A'	406	389	0.07
16	A'	62	59	5.67
17	A"	3172	3037	2.38
18	A"	3098	2967	18.46
19	A"	1444	1382	41.01
20	A"	1301	1246	2.62
21	A"	1225	1173	1.22
22	A"	1213	1161	0.10
23	A"	1137	1088	109.00
24	A"	971	930	0.53
25	A"	961	920	0.23
26	A"	667	639	0.15
27	A"	456	437	4.74

Atom	x (Å)	y (Å)	z (Å)
O1	-0.315	1.886	0.000
C2	-0.067	0.672	0.000
C3	0.111	-0.381	1.119
C4	0.111	-0.381	-1.119
C5	0.111	-1.487	0.000
H6	-0.800	-2.101	0.000
H7	0.985	-2.152	0.000
H8	1.067	-0.271	1.655
H9	1.067	-0.271	-1.655
H10	-0.701	-0.413	1.860
H11	-0.701	-0.413	-1.860

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2391	2.5640	2.5640	3.3993	4.0157	4.2414	3.0498	3.0498	2.9820	2.9820
C2	1.2391		1.5470	1.5470	2.1658	2.8675	3.0129	2.2169	2.2169	2.2445	2.2445
C3	2.5640	1.5470		2.2381	1.5729	2.2445	2.2692	1.1014	2.9362	1.0998	3.0879
C4	2.5640	1.5470	2.2381		1.5729	2.2445	2.2692	2.9362	1.1014	3.0879	1.0998
C5	3.3993	2.1658	1.5729	1.5729		1.0985	1.0977	2.2650	2.2650	2.2962	2.2962
H6	4.0157	2.8675	2.2445	2.2445	1.0985		1.7852	3.0936	3.0936	2.5135	2.5135
H7	4.2414	3.0129	2.2692	2.2692	1.0977	1.7852		2.5063	2.5063	3.0536	3.0536
H8	3.0498	2.2169	1.1014	2.9362	2.2650	3.0936	2.5063		3.3100	1.7855	3.9371
H9	3.0498	2.2169	2.9362	1.1014	2.2650	3.0936	2.5063	3.3100		3.9371	1.7855
H10	2.9820	2.2445	1.0998	3.0879	2.2962	2.5135	3.0536	1.7855	3.9371		3.7200
H11	2.9820	2.2445	3.0879	1.0998	2.2962	2.5135	3.0536	3.9371	1.7855	3.7200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.635	O1	C2	C4	133.635
C2	C3	C5	87.922	C2	C3	H8	112.579
C2	C3	H10	114.941	C2	C4	C5	87.922
C2	C4	H9	112.579	C2	C4	H11	114.941
C3	C2	C4	92.668	C3	C5	C4	90.707
C3	C5	H6	113.121	C3	C5	H7	115.193
C4	C5	H6	113.121	C4	C5	H7	115.193
C5	C3	H8	114.611	C5	C3	H10	117.335
C5	C4	H9	114.611	C5	C4	H11	117.335
H6	C5	H7	108.747	H8	C3	H10	108.418
H9	C4	H11	108.418

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	-0.023
2	C	-0.277
3	C	-0.218
4	C	-0.218
5	C	-0.302
6	H	0.154
7	H	0.169
8	H	0.174
9	H	0.174
10	H	0.184
11	H	0.184

	x	y	z	Total
	0.700	-3.355	0.000	3.427
CHELPG
AIM
ESP

<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)