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	hartrees
Energy at 0K	-117.898955
Energy at 298.15K	-117.905321
Nuclear repulsion energy	76.008029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3144	3023	0.00
2	A₁'	1516	1458	0.00
3	A₁'	1227	1180	0.00
4	A₁"	1152	1108	0.00
5	A₂'	1088	1046	0.00
6	A₂"	3234	3110	27.97
7	A₂"	858	825	0.75
8	E'	3136	3016	24.64
8	E'	3136	3016	24.64
9	E'	1467	1411	1.38
9	E'	1467	1411	1.38
10	E'	1052	1011	9.01
10	E'	1052	1011	9.01
11	E'	903	869	20.23
11	E'	903	869	20.24
12	E"	3213	3090	0.00
12	E"	3213	3090	0.00
13	E"	1209	1162	0.00
13	E"	1209	1162	0.00
14	E"	740	711	0.00
14	E"	740	711	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.866	0.000
C2	0.750	-0.433	0.000
C3	-0.750	-0.433	0.000
H4	0.000	1.453	0.909
H5	1.258	-0.727	0.909
H6	-1.258	-0.727	0.909
H7	0.000	1.453	-0.909
H8	1.258	-0.727	-0.909
H9	-1.258	-0.727	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4996	1.4996	1.0820	2.2238	2.2238	1.0820	2.2238	2.2238
C2	1.4996		1.4996	2.2238	1.0820	2.2238	2.2238	1.0820	2.2238
C3	1.4996	1.4996		2.2238	2.2238	1.0820	2.2238	2.2238	1.0820
H4	1.0820	2.2238	2.2238		2.5170	2.5170	1.8173	3.1045	3.1045
H5	2.2238	1.0820	2.2238	2.5170		2.5170	3.1045	1.8173	3.1045
H6	2.2238	2.2238	1.0820	2.5170	2.5170		3.1045	3.1045	1.8173
H7	1.0820	2.2238	2.2238	1.8173	3.1045	3.1045		2.5170	2.5170
H8	2.2238	1.0820	2.2238	3.1045	1.8173	3.1045	2.5170		2.5170
H9	2.2238	2.2238	1.0820	3.1045	3.1045	1.8173	2.5170	2.5170

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/cc-pVTZ

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	-0.203
2	C	-0.203
3	C	-0.203
4	H	0.102
5	H	0.102
6	H	0.102
7	H	0.102
8	H	0.102
9	H	0.102

<r²>	43.508
(<r²>)^1/2	6.596

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)