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	hartrees
Energy at 0K	-117.740895
Energy at 298.15K	-117.747115
HF Energy	-117.740895
Nuclear repulsion energy	75.142810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	3044	0.00
2	A₁'	1443	1436	0.00
3	A₁'	1194	1188	0.00
4	A₁"	1075	1070	0.00
5	A₂'	1004	999	0.00
6	A₂"	3164	3148	24.68
7	A₂"	810	806	0.63
8	E'	3049	3033	22.14
8	E'	3049	3033	22.14
9	E'	1371	1365	0.77
9	E'	1371	1365	0.77
10	E'	970	965	5.24
10	E'	970	965	5.24
11	E'	871	867	21.19
11	E'	871	867	21.19
12	E"	3141	3125	0.00
12	E"	3141	3125	0.00
13	E"	1140	1134	0.00
13	E"	1140	1134	0.00
14	E"	687	684	0.00
14	E"	687	684	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.000
C2	0.757	-0.437	0.000
C3	-0.757	-0.437	0.000
H4	0.000	1.468	0.925
H5	1.271	-0.734	0.925
H6	-1.271	-0.734	0.925
H7	0.000	1.468	-0.925
H8	1.271	-0.734	-0.925
H9	-1.271	-0.734	-0.925

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5138	1.5138	1.0992	2.2489	2.2489	1.0992	2.2489	2.2489
C2	1.5138		1.5138	2.2489	1.0992	2.2489	2.2489	1.0992	2.2489
C3	1.5138	1.5138		2.2489	2.2489	1.0992	2.2489	2.2489	1.0992
H4	1.0992	2.2489	2.2489		2.5427	2.5427	1.8497	3.1443	3.1443
H5	2.2489	1.0992	2.2489	2.5427		2.5427	3.1443	1.8497	3.1443
H6	2.2489	2.2489	1.0992	2.5427	2.5427		3.1443	3.1443	1.8497
H7	1.0992	2.2489	2.2489	1.8497	3.1443	3.1443		2.5427	2.5427
H8	2.2489	1.0992	2.2489	3.1443	1.8497	3.1443	2.5427		2.5427
H9	2.2489	2.2489	1.0992	3.1443	3.1443	1.8497	2.5427	2.5427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.905
C1	C2	H8	117.905	C1	C3	C2	60.000
C1	C3	H6	117.905	C1	C3	H9	117.905
C2	C1	C3	60.000	C2	C1	H4	117.905
C2	C1	H7	117.905	C2	C3	H6	117.905
C2	C3	H9	117.905	C3	C1	H4	117.905
C3	C1	H7	117.905	C3	C2	H5	117.905
C3	C2	H8	117.905	H4	C1	H7	114.578
H5	C2	H8	114.578	H6	C3	H9	114.578

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBE/Sadlej_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	1.700
2	C	1.700
3	C	1.700
4	H	-0.850
5	H	-0.850
6	H	-0.850
7	H	-0.850
8	H	-0.850
9	H	-0.850

<r²>	44.530
(<r²>)^1/2	6.673

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBE/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)