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	hartrees
Energy at 0K	-231.237735
Energy at 298.15K	-231.244556
HF Energy	-231.237735
Nuclear repulsion energy	168.163115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3025	25.96
2	A'	3141	3003	1.69
3	A'	3105	2968	21.44
4	A'	3089	2953	9.72
5	A'	1914	1830	329.23
6	A'	1500	1434	1.54
7	A'	1464	1399	1.16
8	A'	1259	1204	5.66
9	A'	1235	1180	0.28
10	A'	1110	1061	0.22
11	A'	987	944	2.25
12	A'	860	822	2.23
13	A'	745	712	3.81
14	A'	686	655	1.89
15	A'	424	406	1.02
16	A'	61	58	3.86
17	A"	3147	3009	3.23
18	A"	3086	2950	12.87
19	A"	1452	1388	21.41
20	A"	1290	1233	7.35
21	A"	1243	1189	0.90
22	A"	1205	1152	2.66
23	A"	1105	1056	84.17
24	A"	968	926	0.25
25	A"	940	899	0.18
26	A"	658	629	0.05
27	A"	470	449	3.88

Atom	x (Å)	y (Å)	z (Å)
O1	-0.099	1.863	0.000
C2	-0.037	0.675	0.000
C3	0.038	-0.380	1.106
C4	0.038	-0.380	-1.106
C5	0.038	-1.470	0.000
H6	0.921	-2.102	0.000
H7	-0.845	-2.104	0.000
H8	-0.820	-0.375	1.777
H9	-0.820	-0.375	-1.777
H10	0.947	-0.311	1.704
H11	0.947	-0.311	-1.704

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1903	2.5046	2.5046	3.3363	4.0949	4.0369	2.9472	2.9472	2.9535	2.9535
C2	1.1903		1.5297	1.5297	2.1461	2.9377	2.8939	2.2071	2.2071	2.2003	2.2003
C3	2.5046	1.5297		2.2111	1.5527	2.2292	2.2306	1.0891	3.0071	1.0901	2.9534
C4	2.5046	1.5297	2.2111		1.5527	2.2292	2.2306	3.0071	1.0891	2.9534	1.0901
C5	3.3363	2.1461	1.5527	1.5527		1.0861	1.0874	2.2564	2.2564	2.2523	2.2523
H6	4.0949	2.9377	2.2292	2.2292	1.0861		1.7666	3.0283	3.0283	2.4725	2.4725
H7	4.0369	2.8939	2.2306	2.2306	1.0874	1.7666		2.4792	2.4792	3.0546	3.0546
H8	2.9472	2.2071	1.0891	3.0071	2.2564	3.0283	2.4792		3.5533	1.7692	3.9035
H9	2.9472	2.2071	3.0071	1.0891	2.2564	3.0283	2.4792	3.5533		3.9035	1.7692
H10	2.9535	2.2003	1.0901	2.9534	2.2523	2.4725	3.0546	1.7692	3.9035		3.4074
H11	2.9535	2.2003	2.9534	1.0901	2.2523	2.4725	3.0546	3.9035	1.7692	3.4074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.709	O1	C2	C4	133.709
C2	C3	C5	88.249	C2	C3	H8	113.809
C2	C3	H10	113.185	C2	C4	C5	88.249
C2	C4	H9	113.809	C2	C4	H11	113.185
C3	C2	C4	92.563	C3	C5	C4	90.799
C3	C5	H6	114.128	C3	C5	H7	114.163
C4	C5	H6	114.128	C4	C5	H7	114.163
C5	C3	H8	116.219	C5	C3	H10	115.800
C5	C4	H9	116.219	C5	C4	H11	115.800
H6	C5	H7	108.738	H8	C3	H10	108.553
H9	C4	H11	108.553

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.255
2	C	0.179
3	C	-0.172
4	C	-0.172
5	C	-0.158
6	H	0.092
7	H	0.090
8	H	0.098
9	H	0.098
10	H	0.100
11	H	0.100

	x	y	z	Total
	0.647	-2.870	0.000	2.942
CHELPG
AIM
ESP

	x	y	z
x	5.665	-0.361	0.000
y	-0.361	7.670	0.000
z	0.000	0.000	7.160

<r²>	105.304
(<r²>)^1/2	10.262

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)