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	hartrees
Energy at 0K	-191.835651
Energy at 298.15K	-191.839721
HF Energy	-191.835651
Nuclear repulsion energy	108.579134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3015	1.05
2	A₁	1945	1876	350.99
3	A₁	1414	1364	4.13
4	A₁	1069	1031	0.74
5	A₁	999	963	23.27
6	A₁	735	709	4.23
7	A₂	3214	3100	0.00
8	A₂	1148	1108	0.00
9	A₂	614	593	0.00
10	B₁	3226	3112	1.72
11	B₁	1087	1049	0.06
12	B₁	692	668	1.18
13	B₁	303	292	4.39
14	B₂	3125	3014	2.43
15	B₂	1394	1344	7.50
16	B₂	1054	1017	28.17
17	B₂	944	911	82.85
18	B₂	503	485	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.383
O2	0.000	0.000	1.583
C3	0.000	0.785	-0.860
C4	0.000	-0.785	-0.860
H5	0.919	1.292	-1.161
H6	-0.919	1.292	-1.161
H7	-0.919	-1.292	-1.161
H8	0.919	-1.292	-1.161

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2005	1.4702	1.4702	2.2131	2.2131	2.2131	2.2131
O2	1.2005		2.5665	2.5665	3.1696	3.1696	3.1696	3.1696
C3	1.4702	2.5665		1.5699	1.0919	1.0919	2.2908	2.2908
C4	1.4702	2.5665	1.5699		2.2908	2.2908	1.0919	1.0919
H5	2.2131	3.1696	1.0919	2.2908		1.8382	3.1706	2.5834
H6	2.2131	3.1696	1.0919	2.2908	1.8382		2.5834	3.1706
H7	2.2131	3.1696	2.2908	1.0919	3.1706	2.5834		1.8382
H8	2.2131	3.1696	2.2908	1.0919	2.5834	3.1706	1.8382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.730	C1	C3	H5	118.750
C1	C3	H6	118.750	C1	C4	C3	57.730
C1	C4	H7	118.750	C1	C4	H8	118.750
O2	C1	C3	147.730	O2	C1	C4	147.730
C3	C1	C4	64.539	C3	C4	H7	117.652
C3	C4	H8	117.652	C4	C3	H5	117.652
C4	C3	H6	117.652	H5	C3	H6	114.651
H7	C4	H8	114.651

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: B3PW91/aug-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	0.408
2	O	-0.447
3	C	0.764
4	C	0.764
5	H	-0.372
6	H	-0.372
7	H	-0.372
8	H	-0.372

<r²>	67.818
(<r²>)^1/2	8.235

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)