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	hartrees
Energy at 0K	-189.385354
Energy at 298.15K	-189.389466
HF Energy	-189.385354
Nuclear repulsion energy	106.708397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3422	3007	11.23
2	A₁	2069	1818	50.85
3	A₁	1591	1398	2.46
4	A₁	1227	1079	4.34
5	A₁	1143	1004	4.86
6	A₁	830	730	1.20
7	A₂	3566	3134	0.00
8	A₂	1277	1122	0.00
9	A₂	755	664	0.00
10	B₁	3572	3140	4.18
11	B₁	1175	1033	0.33
12	B₁	799	702	1.49
13	B₁	364	320	0.86
14	B₂	3417	3003	13.15
15	B₂	1578	1387	2.18
16	B₂	1221	1073	3.85
17	B₂	1034	909	73.54
18	B₂	506	445	6.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.396
O2	0.000	0.000	1.633
C3	0.000	0.781	-0.887
C4	0.000	-0.781	-0.887
H5	0.918	1.287	-1.200
H6	-0.918	1.287	-1.200
H7	-0.918	-1.287	-1.200
H8	0.918	-1.287	-1.200

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2367	1.5021	1.5021	2.2471	2.2471	2.2471	2.2471
O2	1.2367		2.6380	2.6380	3.2447	3.2447	3.2447	3.2447
C3	1.5021	2.6380		1.5625	1.0945	1.0945	2.2850	2.2850
C4	1.5021	2.6380	1.5625		2.2850	2.2850	1.0945	1.0945
H5	2.2471	3.2447	1.0945	2.2850		1.8366	3.1628	2.5749
H6	2.2471	3.2447	1.0945	2.2850	1.8366		2.5749	3.1628
H7	2.2471	3.2447	2.2850	1.0945	3.1628	2.5749		1.8366
H8	2.2471	3.2447	2.2850	1.0945	2.5749	3.1628	1.8366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	58.660	C1	C3	H5	119.029
C1	C3	H6	119.029	C1	C4	C3	58.660
C1	C4	H7	119.029	C1	C4	H8	119.029
O2	C1	C3	148.660	O2	C1	C4	148.660
C3	C1	C4	62.680	C3	C4	H7	117.549
C3	C4	H8	117.549	C4	C3	H5	117.549
C4	C3	H6	117.549	H5	C3	H6	114.080
H7	C4	H8	114.080

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: mPW1PW91/STO-3G

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	0.151
2	O	-0.151
3	C	-0.194
4	C	-0.194
5	H	0.097
6	H	0.097
7	H	0.097
8	H	0.097

	x	y	z	Total
	0.000	0.000	-1.587	1.587
CHELPG
AIM
ESP

<r²>	68.610
(<r²>)^1/2	8.283

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)