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	hartrees
Energy at 0K	-117.770432
Energy at 298.15K
HF Energy	-117.770432
Nuclear repulsion energy	75.543035

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'	3074	3036	0.00	317.62	0.02	0.04
2	A₁'	1465	1448	0.00	1.65	0.75	0.85
3	A₁'	1195	1181	0.00	37.39	0.06	0.12
4	A₁"	1115	1101	0.00	0.00	0.75	0.86
5	A₂'	1043	1030	0.00	0.00	0.75	0.86
6	A₂"	3165	3126	26.68	0.00	0.75	0.86
7	A₂"	835	825	0.86	0.00	0.75	0.86
8	E'	3067	3030	24.77	25.97	0.75	0.86
8	E'	3067	3030	24.77	25.97	0.75	0.86
9	E'	1422	1405	1.36	6.76	0.75	0.86
9	E'	1422	1405	1.36	6.76	0.75	0.86
10	E'	1009	997	10.71	0.32	0.75	0.86
10	E'	1009	997	10.71	0.32	0.75	0.86
11	E'	877	867	17.76	8.88	0.75	0.86
11	E'	877	867	17.76	8.88	0.75	0.86
12	E"	3143	3105	0.00	100.16	0.75	0.86
12	E"	3143	3105	0.00	100.16	0.75	0.86
13	E"	1171	1157	0.00	2.73	0.75	0.86
13	E"	1171	1157	0.00	2.73	0.75	0.86
14	E"	717	708	0.00	0.82	0.75	0.86
14	E"	717	708	0.00	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.000
C2	0.754	-0.435	0.000
C3	-0.754	-0.435	0.000
H4	0.000	1.462	0.915
H5	1.266	-0.731	0.915
H6	-1.266	-0.731	0.915
H7	0.000	1.462	-0.915
H8	1.266	-0.731	-0.915
H9	-1.266	-0.731	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5084	1.5084	1.0893	2.2375	2.2375	1.0893	2.2375	2.2375
C2	1.5084		1.5084	2.2375	1.0893	2.2375	2.2375	1.0893	2.2375
C3	1.5084	1.5084		2.2375	2.2375	1.0893	2.2375	2.2375	1.0893
H4	1.0893	2.2375	2.2375		2.5323	2.5323	1.8298	3.1242	3.1242
H5	2.2375	1.0893	2.2375	2.5323		2.5323	3.1242	1.8298	3.1242
H6	2.2375	2.2375	1.0893	2.5323	2.5323		3.1242	3.1242	1.8298
H7	1.0893	2.2375	2.2375	1.8298	3.1242	3.1242		2.5323	2.5323
H8	2.2375	1.0893	2.2375	3.1242	1.8298	3.1242	2.5323		2.5323
H9	2.2375	2.2375	1.0893	3.1242	3.1242	1.8298	2.5323	2.5323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.033
C1	C2	H8	118.033	C1	C3	C2	60.000
C1	C3	H6	118.033	C1	C3	H9	118.033
C2	C1	C3	60.000	C2	C1	H4	118.033
C2	C1	H7	118.033	C2	C3	H6	118.033
C2	C3	H9	118.033	C3	C1	H4	118.033
C3	C1	H7	118.033	C3	C2	H5	118.033
C3	C2	H8	118.033	H4	C1	H7	114.267
H5	C2	H8	114.267	H6	C3	H9	114.267

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.155
2	C	-0.155
3	C	-0.155
4	H	0.077
5	H	0.077
6	H	0.077
7	H	0.077
8	H	0.077
9	H	0.077

<r²>	44.071
(<r²>)^1/2	6.639

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)