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	hartrees
Energy at 0K	-191.722753
Energy at 298.15K	-191.726732
HF Energy	-191.722753
Nuclear repulsion energy	108.346357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	3024	0.73
2	A₁	1879	1866	308.45
3	A₁	1374	1364	5.97
4	A₁	1035	1028	2.53
5	A₁	967	960	28.78
6	A₁	716	711	2.47
7	A₂	3121	3099	0.00
8	A₂	1125	1117	0.00
9	A₂	591	587	0.00
10	B₁	3134	3113	1.53
11	B₁	1060	1053	0.07
12	B₁	677	672	1.56
13	B₁	287	285	2.95
14	B₂	3045	3024	2.64
15	B₂	1360	1350	6.45
16	B₂	1018	1011	20.05
17	B₂	914	908	102.75
18	B₂	494	490	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.384
O2	0.000	0.000	1.588
C3	0.000	0.787	-0.862
C4	0.000	-0.787	-0.862
H5	0.918	1.294	-1.167
H6	-0.918	1.294	-1.167
H7	-0.918	-1.294	-1.167
H8	0.918	-1.294	-1.167

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2045	1.4730	1.4730	2.2179	2.2179	2.2179	2.2179
O2	1.2045		2.5731	2.5731	3.1788	3.1788	3.1788	3.1788
C3	1.4730	2.5731		1.5731	1.0920	1.0920	2.2939	2.2939
C4	1.4730	2.5731	1.5731		2.2939	2.2939	1.0920	1.0920
H5	2.2179	3.1788	1.0920	2.2939		1.8356	3.1722	2.5871
H6	2.2179	3.1788	1.0920	2.2939	1.8356		2.5871	3.1722
H7	2.2179	3.1788	2.2939	1.0920	3.1722	2.5871		1.8356
H8	2.2179	3.1788	2.2939	1.0920	2.5871	3.1722	1.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.726	C1	C3	H5	118.949
C1	C3	H6	118.949	C1	C4	C3	57.726
C1	C4	H7	118.949	C1	C4	H8	118.949
O2	C1	C3	147.726	O2	C1	C4	147.726
C3	C1	C4	64.547	C3	C4	H7	117.667
C3	C4	H8	117.667	C4	C3	H5	117.667
C4	C3	H6	117.667	H5	C3	H6	114.384
H7	C4	H8	114.384

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: PBEPBE/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	0.196
2	O	-0.195
3	C	-0.223
4	C	-0.223
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

	x	y	z	Total
	0.000	0.000	-2.749	2.749
CHELPG
AIM
ESP

<r²>	68.013
(<r²>)^1/2	8.247

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)