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	hartrees
Energy at 0K	-35.160362
Energy at 298.15K	-35.164473
HF Energy	-35.160362
Nuclear repulsion energy	56.943344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3033	0.18
2	A₁	1883	1803	262.31
3	A₁	1445	1383	7.04
4	A₁	1069	1024	0.09
5	A₁	1056	1011	44.77
6	A₁	726	695	9.83
7	A₂	3258	3119	0.00
8	A₂	1153	1104	0.00
9	A₂	678	649	0.00
10	B₁	3274	3135	17.89
11	B₁	1102	1055	1.68
12	B₁	709	679	7.39
13	B₁	313	299	4.54
14	B₂	3162	3028	4.10
15	B₂	1421	1361	16.19
16	B₂	1102	1055	1.98
17	B₂	1010	967	148.27
18	B₂	485	464	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.388
O2	0.000	0.000	1.624
C3	0.000	0.798	-0.882
C4	0.000	-0.798	-0.882
H5	0.919	1.306	-1.186
H6	-0.919	1.306	-1.186
H7	-0.919	-1.306	-1.186
H8	0.919	-1.306	-1.186

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2356	1.5002	1.5002	2.2428	2.2428	2.2428	2.2428
O2	1.2356		2.6298	2.6298	3.2322	3.2322	3.2322	3.2322
C3	1.5002	2.6298		1.5968	1.0933	1.0933	2.3167	2.3167
C4	1.5002	2.6298	1.5968		2.3167	2.3167	1.0933	1.0933
H5	2.2428	3.2322	1.0933	2.3167		1.8380	3.1945	2.6127
H6	2.2428	3.2322	1.0933	2.3167	1.8380		2.6127	3.1945
H7	2.2428	3.2322	2.3167	1.0933	3.1945	2.6127		1.8380
H8	2.2428	3.2322	2.3167	1.0933	2.6127	3.1945	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.846	C1	C3	H5	118.879
C1	C3	H6	118.879	C1	C4	C3	57.846
C1	C4	H7	118.879	C1	C4	H8	118.879
O2	C1	C3	147.846	O2	C1	C4	147.846
C3	C1	C4	64.307	C3	C4	H7	117.686
C3	C4	H8	117.686	C4	C3	H5	117.686
C4	C3	H6	117.686	H5	C3	H6	114.408
H7	C4	H8	114.408

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: B1B95/CEP-31G

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	-0.082
2	O	-0.011
3	C	-0.346
4	C	-0.346
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196

<r²>	58.723
(<r²>)^1/2	7.663

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)