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	hartrees
Energy at 0K	-191.663480
Energy at 298.15K	-191.667437
HF Energy	-191.663480
Nuclear repulsion energy	107.723099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	3024	1.02
2	A₁	1894	1883	287.44
3	A₁	1347	1339	6.00
4	A₁	1043	1037	0.59
5	A₁	962	957	28.51
6	A₁	720	716	3.50
7	A₂	3129	3110	0.00
8	A₂	1114	1108	0.00
9	A₂	568	564	0.00
10	B₁	3142	3123	1.04
11	B₁	1046	1039	0.15
12	B₁	673	669	2.55
13	B₁	297	295	2.93
14	B₂	3042	3024	2.06
15	B₂	1327	1319	5.99
16	B₂	1013	1007	36.35
17	B₂	903	898	93.61
18	B₂	489	486	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.387
O2	0.000	0.000	1.598
C3	0.000	0.788	-0.868
C4	0.000	-0.788	-0.868
H5	0.927	1.302	-1.173
H6	-0.927	1.302	-1.173
H7	-0.927	-1.302	-1.173
H8	0.927	-1.302	-1.173

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2105	1.4819	1.4819	2.2336	2.2336	2.2336	2.2336
O2	1.2105		2.5884	2.5884	3.1989	3.1989	3.1989	3.1989
C3	1.4819	2.5884		1.5759	1.1027	1.1027	2.3062	2.3062
C4	1.4819	2.5884	1.5759		2.3062	2.3062	1.1027	1.1027
H5	2.2336	3.1989	1.1027	2.3062		1.8530	3.1956	2.6035
H6	2.2336	3.1989	1.1027	2.3062	1.8530		2.6035	3.1956
H7	2.2336	3.1989	2.3062	1.1027	3.1956	2.6035		1.8530
H8	2.2336	3.1989	2.3062	1.1027	2.6035	3.1956	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.878	C1	C3	H5	118.853
C1	C3	H6	118.853	C1	C4	C3	57.878
C1	C4	H7	118.853	C1	C4	H8	118.853
O2	C1	C3	147.878	O2	C1	C4	147.878
C3	C1	C4	64.243	C3	C4	H7	117.772
C3	C4	H8	117.772	C4	C3	H5	117.772
C4	C3	H6	117.772	H5	C3	H6	114.333
H7	C4	H8	114.333

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: PBEPBE/cc-pVDZ

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	0.049
2	O	-0.134
3	C	-0.091
4	C	-0.091
5	H	0.067
6	H	0.067
7	H	0.067
8	H	0.067

	x	y	z	Total
	0.000	0.000	-2.470	2.470
CHELPG
AIM
ESP

<r²>	68.424
(<r²>)^1/2	8.272

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)