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	hartrees
Energy at 0K	-20.554403
Energy at 298.15K	-20.560782
HF Energy	-20.554403
Nuclear repulsion energy	42.614322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3131	2997	0.00
2	A₁'	1519	1454	0.00
3	A₁'	1215	1163	0.00
4	A₁"	1148	1099	0.00
5	A₂'	1109	1062	0.00
6	A₂"	3239	3100	61.56
7	A₂"	854	818	1.17
8	E'	3113	2980	34.31
8	E'	3113	2980	34.30
9	E'	1479	1416	3.29
9	E'	1479	1416	3.29
10	E'	1070	1024	18.68
10	E'	1070	1024	18.68
11	E'	879	842	28.35
11	E'	879	842	28.36
12	E"	3213	3076	0.00
12	E"	3213	3076	0.00
13	E"	1210	1158	0.00
13	E"	1210	1158	0.00
14	E"	756	723	0.00
14	E"	756	723	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.000
C2	0.767	-0.443	0.000
C3	-0.767	-0.443	0.000
H4	0.000	1.476	0.913
H5	1.278	-0.738	0.913
H6	-1.278	-0.738	0.913
H7	0.000	1.476	-0.913
H8	1.278	-0.738	-0.913
H9	-1.278	-0.738	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5333	1.5333	1.0874	2.2586	2.2586	1.0874	2.2586	2.2586
C2	1.5333		1.5333	2.2586	1.0874	2.2586	2.2586	1.0874	2.2586
C3	1.5333	1.5333		2.2586	2.2586	1.0874	2.2586	2.2586	1.0874
H4	1.0874	2.2586	2.2586		2.5557	2.5557	1.8264	3.1412	3.1412
H5	2.2586	1.0874	2.2586	2.5557		2.5557	3.1412	1.8264	3.1412
H6	2.2586	2.2586	1.0874	2.5557	2.5557		3.1412	3.1412	1.8264
H7	1.0874	2.2586	2.2586	1.8264	3.1412	3.1412		2.5557	2.5557
H8	2.2586	1.0874	2.2586	3.1412	1.8264	3.1412	2.5557		2.5557
H9	2.2586	2.2586	1.0874	3.1412	3.1412	1.8264	2.5557	2.5557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.043
C1	C2	H8	118.043	C1	C3	C2	60.000
C1	C3	H6	118.043	C1	C3	H9	118.043
C2	C1	C3	60.000	C2	C1	H4	118.043
C2	C1	H7	118.043	C2	C3	H6	118.043
C2	C3	H9	118.043	C3	C1	H4	118.043
C3	C1	H7	118.043	C3	C2	H5	118.043
C3	C2	H8	118.043	H4	C1	H7	114.243
H5	C2	H8	114.243	H6	C3	H9	114.243

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3PW91/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	-0.334
2	C	-0.334
3	C	-0.334
4	H	0.167
5	H	0.167
6	H	0.167
7	H	0.167
8	H	0.167
9	H	0.167

<r²>	39.827
(<r²>)^1/2	6.311

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3PW91/CEP-121G

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)