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	hartrees
Energy at 0K	-231.144608
Energy at 298.15K	-231.151331
Nuclear repulsion energy	167.392660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	24.89
2	A'	3132	2997	4.48
3	A'	3108	2973	23.85
4	A'	3083	2949	8.35
5	A'	1908	1825	277.48
6	A'	1521	1455	0.86
7	A'	1467	1403	1.49
8	A'	1257	1202	5.67
9	A'	1233	1179	0.34
10	A'	1107	1059	0.85
11	A'	989	946	2.03
12	A'	855	818	1.07
13	A'	747	714	5.21
14	A'	678	649	2.06
15	A'	403	386	0.75
16	A'	56	54	4.08
17	A"	3138	3002	2.06
18	A"	3078	2945	13.05
19	A"	1452	1389	17.96
20	A"	1287	1231	8.20
21	A"	1237	1183	1.09
22	A"	1202	1150	2.55
23	A"	1104	1056	94.37
24	A"	961	920	0.21
25	A"	950	909	0.33
26	A"	636	608	0.00
27	A"	461	441	3.20

Atom	x (Å)	y (Å)	z (Å)
O1	-0.106	1.874	0.000
C2	0.000	0.676	0.000
C3	0.064	-0.384	1.106
C4	0.064	-0.384	-1.106
C5	-0.039	-1.471	0.000
H6	-1.000	-1.993	0.000
H7	0.761	-2.214	0.000
H8	1.021	-0.368	1.642
H9	1.021	-0.368	-1.642
H10	-0.742	-0.335	1.845
H11	-0.742	-0.335	-1.845

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2020	2.5200	2.5200	3.3448	3.9681	4.1787	2.9986	2.9986	2.9477	2.9477
C2	1.2020		1.5337	1.5337	2.1473	2.8501	2.9890	2.1975	2.1975	2.2315	2.2315
C3	2.5200	1.5337		2.2117	1.5535	2.2229	2.2487	1.0967	2.9100	1.0954	3.0598
C4	2.5200	1.5337	2.2117		1.5535	2.2229	2.2487	2.9100	1.0967	3.0598	1.0954
C5	3.3448	2.1473	1.5535	1.5535		1.0932	1.0926	2.2443	2.2443	2.2778	2.2778
H6	3.9681	2.8501	2.2229	2.2229	1.0932		1.7749	3.0690	3.0690	2.4936	2.4936
H7	4.1787	2.9890	2.2487	2.2487	1.0926	1.7749		2.4846	2.4846	3.0326	3.0326
H8	2.9986	2.1975	1.0967	2.9100	2.2443	3.0690	2.4846		3.2848	1.7749	3.9081
H9	2.9986	2.1975	2.9100	1.0967	2.2443	3.0690	2.4846	3.2848		3.9081	1.7749
H10	2.9477	2.2315	1.0954	3.0598	2.2778	2.4936	3.0326	1.7749	3.9081		3.6906
H11	2.9477	2.2315	3.0598	1.0954	2.2778	2.4936	3.0326	3.9081	1.7749	3.6906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.837	O1	C2	C4	133.837
C2	C3	C5	88.137	C2	C3	H8	112.256
C2	C3	H10	115.146	C2	C4	C5	88.137
C2	C4	H9	112.256	C2	C4	H11	115.146
C3	C2	C4	92.282	C3	C5	C4	90.771
C3	C5	H6	113.103	C3	C5	H7	115.278
C4	C5	H6	113.103	C4	C5	H7	115.278
C5	C3	H8	114.637	C5	C3	H10	117.574
C5	C4	H9	114.637	C5	C4	H11	117.574
H6	C5	H7	108.591	H8	C3	H10	108.134
H9	C4	H11	108.134

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.422	-0.493
2	C	0.433	0.616
3	C	-0.413	-0.339
4	C	-0.413	-0.339
5	C	-0.352	0.070
6	H	0.182	0.024
7	H	0.178	0.021
8	H	0.202	0.111
9	H	0.202	0.111
10	H	0.201	0.108
11	H	0.201	0.108

	x	y	z	Total
	0.269	-2.808	0.000	2.821
CHELPG
AIM
ESP	0.301	-2.873	0.000	2.889

<r²>	106.035
(<r²>)^1/2	10.297

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)