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	hartrees
Energy at 0K	-117.799675
Energy at 298.15K
HF Energy	-117.799675
Nuclear repulsion energy	76.093844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3154	3034	0.00	334.24	0.02	0.04
2	A₁'	1519	1461	0.00	2.05	0.15	0.26
3	A₁'	1235	1188	0.00	42.97	0.06	0.11
4	A₁"	1154	1110	0.00	0.00	0.75	0.86
5	A₂'	1089	1048	0.00	0.00	0.75	0.86
6	A₂"	3245	3121	24.72	0.00	0.75	0.86
7	A₂"	857	824	0.81	0.00	0.75	0.86
8	E'	3146	3026	21.62	24.92	0.75	0.86
8	E'	3146	3026	21.62	24.94	0.75	0.86
9	E'	1466	1410	1.59	4.62	0.75	0.86
9	E'	1466	1410	1.59	4.59	0.75	0.86
10	E'	1052	1012	8.32	1.15	0.75	0.86
10	E'	1052	1012	8.32	1.15	0.75	0.86
11	E'	912	877	21.04	6.57	0.75	0.86
11	E'	912	877	21.04	6.57	0.75	0.86
12	E"	3224	3101	0.00	96.70	0.75	0.86
12	E"	3224	3101	0.00	96.68	0.75	0.86
13	E"	1211	1164	0.00	1.03	0.75	0.86
13	E"	1211	1164	0.00	1.03	0.75	0.86
14	E"	739	711	0.00	0.48	0.75	0.86
14	E"	739	711	0.00	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.865	0.000
C2	0.749	-0.432	0.000
C3	-0.749	-0.432	0.000
H4	0.000	1.451	0.909
H5	1.257	-0.726	0.909
H6	-1.257	-0.726	0.909
H7	0.000	1.451	-0.909
H8	1.257	-0.726	-0.909
H9	-1.257	-0.726	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4974	1.4974	1.0817	2.2211	2.2211	1.0817	2.2211	2.2211
C2	1.4974		1.4974	2.2211	1.0817	2.2211	2.2211	1.0817	2.2211
C3	1.4974	1.4974		2.2211	2.2211	1.0817	2.2211	2.2211	1.0817
H4	1.0817	2.2211	2.2211		2.5133	2.5133	1.8176	3.1017	3.1017
H5	2.2211	1.0817	2.2211	2.5133		2.5133	3.1017	1.8176	3.1017
H6	2.2211	2.2211	1.0817	2.5133	2.5133		3.1017	3.1017	1.8176
H7	1.0817	2.2211	2.2211	1.8176	3.1017	3.1017		2.5133	2.5133
H8	2.2211	1.0817	2.2211	3.1017	1.8176	3.1017	2.5133		2.5133
H9	2.2211	2.2211	1.0817	3.1017	3.1017	1.8176	2.5133	2.5133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.010
C1	C2	H8	118.010	C1	C3	C2	60.000
C1	C3	H6	118.010	C1	C3	H9	118.010
C2	C1	C3	60.000	C2	C1	H4	118.010
C2	C1	H7	118.010	C2	C3	H6	118.010
C2	C3	H9	118.010	C3	C1	H4	118.010
C3	C1	H7	118.010	C3	C2	H5	118.010
C3	C2	H8	118.010	H4	C1	H7	114.322
H5	C2	H8	114.322	H6	C3	H9	114.322

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: HSEh1PBE/aug-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	-0.522
2	C	-0.522
3	C	-0.522
4	H	0.261
5	H	0.261
6	H	0.261
7	H	0.261
8	H	0.261
9	H	0.261

<r²>	43.503
(<r²>)^1/2	6.596

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)