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	hartrees
Energy at 0K	-20.517749
Energy at 298.15K	-20.523985
HF Energy	-20.517749
Nuclear repulsion energy	42.605934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	3060	0.00
2	A₁'	1472	1472	0.00
3	A₁'	1179	1179	0.00
4	A₁"	1109	1109	0.00
5	A₂'	1013	1013	0.00
6	A₂"	3158	3158	49.39
7	A₂"	825	825	1.02
8	E'	3052	3052	35.48
8	E'	3052	3052	35.48
9	E'	1421	1421	0.91
9	E'	1421	1421	0.91
10	E'	998	998	12.97
10	E'	998	998	12.97
11	E'	866	866	21.65
11	E'	866	866	21.65
12	E"	3136	3136	0.00
12	E"	3136	3136	0.00
13	E"	1164	1164	0.00
13	E"	1164	1164	0.00
14	E"	704	704	0.00
14	E"	704	704	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.000
C2	0.763	-0.440	0.000
C3	-0.763	-0.440	0.000
H4	0.000	1.475	0.921
H5	1.277	-0.737	0.921
H6	-1.277	-0.737	0.921
H7	0.000	1.475	-0.921
H8	1.277	-0.737	-0.921
H9	-1.277	-0.737	-0.921

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5253	1.5253	1.0959	2.2576	2.2576	1.0959	2.2576	2.2576
C2	1.5253		1.5253	2.2576	1.0959	2.2576	2.2576	1.0959	2.2576
C3	1.5253	1.5253		2.2576	2.2576	1.0959	2.2576	2.2576	1.0959
H4	1.0959	2.2576	2.2576		2.5541	2.5541	1.8419	3.1490	3.1490
H5	2.2576	1.0959	2.2576	2.5541		2.5541	3.1490	1.8419	3.1490
H6	2.2576	2.2576	1.0959	2.5541	2.5541		3.1490	3.1490	1.8419
H7	1.0959	2.2576	2.2576	1.8419	3.1490	3.1490		2.5541	2.5541
H8	2.2576	1.0959	2.2576	3.1490	1.8419	3.1490	2.5541		2.5541
H9	2.2576	2.2576	1.0959	3.1490	3.1490	1.8419	2.5541	2.5541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.996
C1	C2	H8	117.996	C1	C3	C2	60.000
C1	C3	H6	117.996	C1	C3	H9	117.996
C2	C1	C3	60.000	C2	C1	H4	117.996
C2	C1	H7	117.996	C2	C3	H6	117.996
C2	C3	H9	117.996	C3	C1	H4	117.996
C3	C1	H7	117.996	C3	C2	H5	117.996
C3	C2	H8	117.996	H4	C1	H7	114.358
H5	C2	H8	114.358	H6	C3	H9	114.358

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/CEP-121G*

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	-0.359
2	C	-0.359
3	C	-0.359
4	H	0.180
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.180
9	H	0.180

<r²>	39.873
(<r²>)^1/2	6.315

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/CEP-121G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)