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	hartrees
Energy at 0K	-116.309468
Energy at 298.15K	-116.315725
HF Energy	-116.309468
Nuclear repulsion energy	74.535697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3344	3055	0.00
2	A₁'	1611	1472	0.00
3	A₁'	1289	1178	0.00
4	A₁"	1220	1115	0.00
5	A₂'	1164	1063	0.00
6	A₂"	3491	3190	0.01
7	A₂"	872	796	0.98
8	E'	3333	3045	1.47
8	E'	3333	3045	1.47
9	E'	1565	1429	0.62
9	E'	1565	1429	0.62
10	E'	1175	1073	3.41
10	E'	1175	1073	3.41
11	E'	975	891	7.03
11	E'	975	891	7.03
12	E"	3481	3181	0.00
12	E"	3481	3181	0.00
13	E"	1269	1159	0.00
13	E"	1269	1159	0.00
14	E"	785	717	0.00
14	E"	785	717	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.884	0.000
C2	0.766	-0.442	0.000
C3	-0.766	-0.442	0.000
H4	0.000	1.481	0.925
H5	1.283	-0.741	0.925
H6	-1.283	-0.741	0.925
H7	0.000	1.481	-0.925
H8	1.283	-0.741	-0.925
H9	-1.283	-0.741	-0.925

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5314	1.5314	1.1005	2.2671	2.2671	1.1005	2.2671	2.2671
C2	1.5314		1.5314	2.2671	1.1005	2.2671	2.2671	1.1005	2.2671
C3	1.5314	1.5314		2.2671	2.2671	1.1005	2.2671	2.2671	1.1005
H4	1.1005	2.2671	2.2671		2.5653	2.5653	1.8492	3.1623	3.1623
H5	2.2671	1.1005	2.2671	2.5653		2.5653	3.1623	1.8492	3.1623
H6	2.2671	2.2671	1.1005	2.5653	2.5653		3.1623	3.1623	1.8492
H7	1.1005	2.2671	2.2671	1.8492	3.1623	3.1623		2.5653	2.5653
H8	2.2671	1.1005	2.2671	3.1623	1.8492	3.1623	2.5653		2.5653
H9	2.2671	2.2671	1.1005	3.1623	3.1623	1.8492	2.5653	2.5653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.018
C1	C2	H8	118.018	C1	C3	C2	60.000
C1	C3	H6	118.018	C1	C3	H9	118.018
C2	C1	C3	60.000	C2	C1	H4	118.017
C2	C1	H7	118.017	C2	C3	H6	118.017
C2	C3	H9	118.017	C3	C1	H4	118.017
C3	C1	H7	118.017	C3	C2	H5	118.017
C3	C2	H8	118.017	H4	C1	H7	114.304
H5	C2	H8	114.304	H6	C3	H9	114.304

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/STO-3G

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	-0.172
2	C	-0.172
3	C	-0.172
4	H	0.086
5	H	0.086
6	H	0.086
7	H	0.086
8	H	0.086
9	H	0.086

<r²>	43.928
(<r²>)^1/2	6.628

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/STO-3G

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)