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	hartrees
Energy at 0K	-229.904075
Energy at 298.15K	-229.910897
Nuclear repulsion energy	166.213982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3046	12.81
2	A'	3172	3012	2.38
3	A'	3141	2983	16.24
4	A'	3111	2954	5.74
5	A'	1863	1769	192.39
6	A'	1541	1463	3.57
7	A'	1491	1416	2.77
8	A'	1274	1210	17.59
9	A'	1254	1191	4.62
10	A'	1111	1055	0.91
11	A'	972	923	1.90
12	A'	865	822	0.59
13	A'	740	703	7.73
14	A'	672	638	2.56
15	A'	437	415	0.00
16	A'	83	79	3.60
17	A"	3175	3015	2.35
18	A"	3106	2949	5.42
19	A"	1476	1402	29.15
20	A"	1300	1235	0.02
21	A"	1266	1203	0.66
22	A"	1217	1156	0.19
23	A"	1051	998	114.90
24	A"	1016	965	2.96
25	A"	925	879	1.11
26	A"	650	617	0.00
27	A"	453	430	1.79

Atom	x (Å)	y (Å)	z (Å)
O1	-0.140	1.892	0.000
C2	0.000	0.685	0.000
C3	0.092	-0.391	1.112
C4	0.092	-0.391	-1.112
C5	-0.069	-1.483	0.000
H6	-1.067	-1.923	0.000
H7	0.689	-2.264	0.000
H8	1.084	-0.394	1.576
H9	1.084	-0.394	-1.576
H10	-0.678	-0.342	1.885
H11	-0.678	-0.342	-1.885

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2146	2.5499	2.5499	3.3756	3.9260	4.2382	3.0340	3.0340	2.9717	2.9717
C2	1.2146		1.5503	1.5503	2.1694	2.8182	3.0292	2.1960	2.1960	2.2509	2.2509
C3	2.5499	1.5503		2.2238	1.5666	2.2194	2.2589	1.0951	2.8649	1.0916	3.0941
C4	2.5499	1.5503	2.2238		1.5666	2.2194	2.2589	2.8649	1.0951	3.0941	1.0916
C5	3.3756	2.1694	1.5666	1.5666		1.0906	1.0888	2.2356	2.2356	2.2857	2.2857
H6	3.9260	2.8182	2.2194	2.2194	1.0906		1.7887	3.0735	3.0735	2.4906	2.4906
H7	4.2382	3.0292	2.2589	2.2589	1.0888	1.7887		2.4775	2.4775	3.0193	3.0193
H8	3.0340	2.1960	1.0951	2.8649	2.2356	3.0735	2.4775		3.1516	1.7891	3.8833
H9	3.0340	2.1960	2.8649	1.0951	2.2356	3.0735	2.4775	3.1516		3.8833	1.7891
H10	2.9717	2.2509	1.0916	3.0941	2.2857	2.4906	3.0193	1.7891	3.8833		3.7692
H11	2.9717	2.2509	3.0941	1.0916	2.2857	2.4906	3.0193	3.8833	1.7891	3.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.150	O1	C2	C4	134.150
C2	C3	C5	88.214	C2	C3	H8	111.052
C2	C3	H10	115.767	C2	C4	C5	88.214
C2	C4	H9	111.052	C2	C4	H11	115.767
C3	C2	C4	91.649	C3	C5	C4	90.427
C3	C5	H6	112.034	C3	C5	H7	115.396
C4	C5	H6	112.034	C4	C5	H7	115.396
C5	C3	H8	113.068	C5	C3	H10	117.479
C5	C4	H9	113.068	C5	C4	H11	117.479
H6	C5	H7	110.322	H8	C3	H10	109.803
H9	C4	H11	109.803

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: mPW1PW91/3-21G*

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	-0.449
2	C	0.412
3	C	-0.493
4	C	-0.493
5	C	-0.468
6	H	0.239
7	H	0.230
8	H	0.259
9	H	0.259
10	H	0.251
11	H	0.251

	x	y	z	Total
	0.734	-2.572	0.000	2.675
CHELPG
AIM
ESP

	x	y	z
x	4.729	-0.393	0.000
y	-0.393	6.339	0.000
z	0.000	0.000	5.871

<r²>	107.279
(<r²>)^1/2	10.358

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)