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	hartrees
Energy at 0K	-191.730671
Energy at 298.15K	-191.734642
HF Energy	-191.730671
Nuclear repulsion energy	108.374782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	3011	0.90
2	A₁	1874	1852	318.15
3	A₁	1375	1358	5.89
4	A₁	1035	1023	2.33
5	A₁	967	955	27.98
6	A₁	716	708	2.43
7	A₂	3125	3087	0.00
8	A₂	1125	1111	0.00
9	A₂	594	587	0.00
10	B₁	3139	3101	1.18
11	B₁	1061	1048	0.06
12	B₁	678	669	1.51
13	B₁	288	284	3.17
14	B₂	3048	3011	2.52
15	B₂	1360	1344	6.88
16	B₂	1019	1007	18.47
17	B₂	915	904	98.60
18	B₂	492	487	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
O2	0.000	0.000	1.683
C3	0.000	0.803	-0.843
C4	0.000	-0.803	-0.843
H5	0.809	0.725	-1.450
H6	-0.809	0.725	-1.450
H7	-0.809	-0.725	-1.450
H8	0.809	-0.725	-1.450

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2739	1.4871	1.4871	2.1535	2.1535	2.1535	2.1535
O2	1.2739		2.6503	2.6503	3.3161	3.3161	3.3161	3.3161
C3	1.4871	2.6503		1.6051	1.0148	1.0148	1.8324	1.8324
C4	1.4871	2.6503	1.6051		1.8324	1.8324	1.0148	1.0148
H5	2.1535	3.3161	1.0148	1.8324		1.6188	2.1735	1.4504
H6	2.1535	3.3161	1.0148	1.8324	1.6188		1.4504	2.1735
H7	2.1535	3.3161	1.8324	1.0148	2.1735	1.4504		1.6188
H8	2.1535	3.3161	1.8324	1.0148	1.4504	2.1735	1.6188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.338	C1	C3	H5	117.555
C1	C3	H6	117.555	C1	C4	C3	57.338
C1	C4	H7	117.555	C1	C4	H8	117.555
O2	C1	C3	147.338	O2	C1	C4	147.338
C3	C1	C4	65.324	C3	C4	H7	85.628
C3	C4	H8	85.628	C4	C3	H5	85.628
C4	C3	H6	85.628	H5	C3	H6	105.803
H7	C4	H8	105.803

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: PBEPBE/Def2TZVPP

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	0.127
2	O	-0.206
3	C	-0.135
4	C	-0.135
5	H	0.087
6	H	0.087
7	H	0.087
8	H	0.087

	x	y	z	Total
	0.000	0.000	-2.830	2.830
CHELPG
AIM
ESP

<r²>	68.054
(<r²>)^1/2	8.249

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)