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	hartrees
Energy at 0K	-117.704561
Energy at 298.15K	-117.710845
HF Energy	-117.704561
Nuclear repulsion energy	74.524336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3110	3110	0.00
2	A₁'	1478	1478	0.00
3	A₁'	1199	1199	0.00
4	A₁"	1110	1110	0.00
5	A₂'	1081	1081	0.00
6	A₂"	3219	3219	53.85
7	A₂"	843	843	6.86
8	E'	3095	3095	29.37
8	E'	3095	3095	29.37
9	E'	1444	1444	6.93
9	E'	1444	1444	6.93
10	E'	1039	1039	29.08
10	E'	1039	1039	29.08
11	E'	858	858	22.58
11	E'	858	858	22.58
12	E"	3192	3192	0.00
12	E"	3192	3192	0.00
13	E"	1178	1178	0.00
13	E"	1178	1178	0.00
14	E"	735	735	0.00
14	E"	735	735	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.887	0.000
C2	0.768	-0.444	0.000
C3	-0.768	-0.444	0.000
H4	0.000	1.482	0.918
H5	1.283	-0.741	0.918
H6	-1.283	-0.741	0.918
H7	0.000	1.482	-0.918
H8	1.283	-0.741	-0.918
H9	-1.283	-0.741	-0.918

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5366	1.5366	1.0938	2.2670	2.2670	1.0938	2.2670	2.2670
C2	1.5366		1.5366	2.2670	1.0938	2.2670	2.2670	1.0938	2.2670
C3	1.5366	1.5366		2.2670	2.2670	1.0938	2.2670	2.2670	1.0938
H4	1.0938	2.2670	2.2670		2.5661	2.5661	1.8364	3.1555	3.1555
H5	2.2670	1.0938	2.2670	2.5661		2.5661	3.1555	1.8364	3.1555
H6	2.2670	2.2670	1.0938	2.5661	2.5661		3.1555	3.1555	1.8364
H7	1.0938	2.2670	2.2670	1.8364	3.1555	3.1555		2.5661	2.5661
H8	2.2670	1.0938	2.2670	3.1555	1.8364	3.1555	2.5661		2.5661
H9	2.2670	2.2670	1.0938	3.1555	3.1555	1.8364	2.5661	2.5661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.074
C1	C2	H8	118.074	C1	C3	C2	60.000
C1	C3	H6	118.074	C1	C3	H9	118.074
C2	C1	C3	60.000	C2	C1	H4	118.074
C2	C1	H7	118.074	C2	C3	H6	118.074
C2	C3	H9	118.074	C3	C1	H4	118.074
C3	C1	H7	118.074	C3	C2	H5	118.074
C3	C2	H8	118.074	H4	C1	H7	114.166
H5	C2	H8	114.166	H6	C3	H9	114.166

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/LANL2DZ

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	-0.468
2	C	-0.468
3	C	-0.468
4	H	0.234
5	H	0.234
6	H	0.234
7	H	0.234
8	H	0.234
9	H	0.234

<r²>	44.642
(<r²>)^1/2	6.681

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)