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	hartrees
Energy at 0K	-191.838779
Energy at 298.15K	-191.842780
HF Energy	-191.838779
Nuclear repulsion energy	108.622046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3013	0.27
2	A₁	1870	1842	343.76
3	A₁	1397	1376	4.17
4	A₁	1031	1015	3.51
5	A₁	978	963	21.44
6	A₁	718	707	2.55
7	A₂	3136	3088	0.00
8	A₂	1140	1122	0.00
9	A₂	608	598	0.00
10	B₁	3150	3102	4.37
11	B₁	1076	1060	0.02
12	B₁	686	676	1.08
13	B₁	281	277	3.92
14	B₂	3060	3013	5.58
15	B₂	1384	1363	5.19
16	B₂	1032	1016	15.37
17	B₂	922	908	92.39
18	B₂	495	487	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.382
O2	0.000	0.000	1.584
C3	0.000	0.785	-0.860
C4	0.000	-0.785	-0.860
H5	0.915	1.290	-1.163
H6	-0.915	1.290	-1.163
H7	-0.915	-1.290	-1.163
H8	0.915	-1.290	-1.163

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2023	1.4691	1.4691	2.2105	2.2105	2.2105	2.2105
O2	1.2023		2.5671	2.5671	3.1697	3.1697	3.1697	3.1697
C3	1.4691	2.5671		1.5704	1.0876	1.0876	2.2876	2.2876
C4	1.4691	2.5671	1.5704		2.2876	2.2876	1.0876	1.0876
H5	2.2105	3.1697	1.0876	2.2876		1.8291	3.1620	2.5792
H6	2.2105	3.1697	1.0876	2.2876	1.8291		2.5792	3.1620
H7	2.2105	3.1697	2.2876	1.0876	3.1620	2.5792		1.8291
H8	2.2105	3.1697	2.2876	1.0876	2.5792	3.1620	1.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.692	C1	C3	H5	118.917
C1	C3	H6	118.917	C1	C4	C3	57.692
C1	C4	H7	118.917	C1	C4	H8	118.917
O2	C1	C3	147.692	O2	C1	C4	147.692
C3	C1	C4	64.615	C3	C4	H7	117.632
C3	C4	H8	117.632	C4	C3	H5	117.632
C4	C3	H6	117.632	H5	C3	H6	114.476
H7	C4	H8	114.476

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: B97D3/aug-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	C	0.392
2	O	-0.546
3	C	-0.329
4	C	-0.329
5	H	0.203
6	H	0.203
7	H	0.203
8	H	0.203

	x	y	z	Total
	0.000	0.000	-2.937	2.937
CHELPG
AIM
ESP

<r²>	67.832
(<r²>)^1/2	8.236

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)