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	hartrees
Energy at 0K	-191.650979
Energy at 298.15K	-191.654968
HF Energy	-191.650979
Nuclear repulsion energy	107.826581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3012	0.65
2	A₁	1901	1870	266.69
3	A₁	1406	1383	5.66
4	A₁	1047	1030	0.77
5	A₁	992	975	32.83
6	A₁	724	712	3.15
7	A₂	3137	3086	0.00
8	A₂	1140	1121	0.00
9	A₂	605	595	0.00
10	B₁	3151	3099	2.92
11	B₁	1074	1056	0.47
12	B₁	690	678	2.39
13	B₁	295	290	3.58
14	B₂	3063	3012	3.11
15	B₂	1391	1368	4.89
16	B₂	1035	1018	22.58
17	B₂	929	913	108.04
18	B₂	492	484	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.387
O2	0.000	0.000	1.599
C3	0.000	0.786	-0.867
C4	0.000	-0.786	-0.867
H5	0.920	1.299	-1.175
H6	-0.920	1.299	-1.175
H7	-0.920	-1.299	-1.175
H8	0.920	-1.299	-1.175

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2123	1.4803	1.4803	2.2303	2.2303	2.2303	2.2303
O2	1.2123		2.5888	2.5888	3.1987	3.1987	3.1987	3.1987
C3	1.4803	2.5888		1.5730	1.0971	1.0971	2.3002	2.3002
C4	1.4803	2.5888	1.5730		2.3002	2.3002	1.0971	1.0971
H5	2.2303	3.1987	1.0971	2.3002		1.8393	3.1836	2.5986
H6	2.2303	3.1987	1.0971	2.3002	1.8393		2.5986	3.1836
H7	2.2303	3.1987	2.3002	1.0971	3.1836	2.5986		1.8393
H8	2.2303	3.1987	2.3002	1.0971	2.5986	3.1836	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.907	C1	C3	H5	119.092
C1	C3	H6	119.092	C1	C4	C3	57.907
C1	C4	H7	119.092	C1	C4	H8	119.092
O2	C1	C3	147.907	O2	C1	C4	147.907
C3	C1	C4	64.186	C3	C4	H7	117.867
C3	C4	H8	117.867	C4	C3	H5	117.867
C4	C3	H6	117.867	H5	C3	H6	113.915
H7	C4	H8	113.915

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: PBEPBEultrafine/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
1	C	0.385
2	O	-0.368
3	C	-0.402
4	C	-0.402
5	H	0.197
6	H	0.197
7	H	0.197
8	H	0.197

	x	y	z	Total
	0.000	0.000	-2.666	2.666
CHELPG
AIM
ESP

	x	y	z
x	3.770	0.000	0.000
y	0.000	4.899	-0.006
z	0.000	-0.006	5.524

<r²>	68.225
(<r²>)^1/2	8.260

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)