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	hartrees
Energy at 0K	-20.527190
Energy at 298.15K	-20.533523
HF Energy	-20.527190
Nuclear repulsion energy	42.919569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3152	0.00
2	A₁'	1527	1527	0.00
3	A₁'	1223	1223	0.00
4	A₁"	1151	1151	0.00
5	A₂'	1065	1065	0.00
6	A₂"	3251	3251	44.95
7	A₂"	848	848	0.72
8	E'	3141	3141	31.18
8	E'	3141	3141	31.19
9	E'	1466	1466	1.26
9	E'	1466	1466	1.26
10	E'	1046	1046	9.57
10	E'	1046	1046	9.57
11	E'	906	906	26.19
11	E'	906	906	26.18
12	E"	3230	3230	0.00
12	E"	3230	3230	0.00
13	E"	1206	1206	0.00
13	E"	1206	1206	0.00
14	E"	730	730	0.00
14	E"	730	730	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	1.463	0.915
H5	1.267	-0.732	0.915
H6	-1.267	-0.732	0.915
H7	0.000	1.463	-0.915
H8	1.267	-0.732	-0.915
H9	-1.267	-0.732	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5137	1.5137	1.0884	2.2409	2.2409	1.0884	2.2409	2.2409
C2	1.5137		1.5137	2.2409	1.0884	2.2409	2.2409	1.0884	2.2409
C3	1.5137	1.5137		2.2409	2.2409	1.0884	2.2409	2.2409	1.0884
H4	1.0884	2.2409	2.2409		2.5348	2.5348	1.8299	3.1263	3.1263
H5	2.2409	1.0884	2.2409	2.5348		2.5348	3.1263	1.8299	3.1263
H6	2.2409	2.2409	1.0884	2.5348	2.5348		3.1263	3.1263	1.8299
H7	1.0884	2.2409	2.2409	1.8299	3.1263	3.1263		2.5348	2.5348
H8	2.2409	1.0884	2.2409	3.1263	1.8299	3.1263	2.5348		2.5348
H9	2.2409	2.2409	1.0884	3.1263	3.1263	1.8299	2.5348	2.5348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.975
C1	C2	H8	117.975	C1	C3	C2	60.000
C1	C3	H6	117.975	C1	C3	H9	117.975
C2	C1	C3	60.000	C2	C1	H4	117.975
C2	C1	H7	117.975	C2	C3	H6	117.975
C2	C3	H9	117.975	C3	C1	H4	117.975
C3	C1	H7	117.975	C3	C2	H5	117.975
C3	C2	H8	117.975	H4	C1	H7	114.407
H5	C2	H8	114.407	H6	C3	H9	114.407

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBE1PBE/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	-0.381
2	C	-0.381
3	C	-0.381
4	H	0.190
5	H	0.190
6	H	0.190
7	H	0.190
8	H	0.190
9	H	0.190

<r²>	39.367
(<r²>)^1/2	6.274

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBE1PBE/CEP-121G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)