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	hartrees
Energy at 0K	-117.954291
Energy at 298.15K
HF Energy	-117.954291
Nuclear repulsion energy	75.851932

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'	3133	3133	0.00	308.78	0.02	0.05
2	A₁'	1521	1521	0.00	1.58	0.67	0.81
3	A₁'	1215	1215	0.00	39.50	0.06	0.12
4	A₁"	1158	1158	0.00	0.00	0.75	0.86
5	A₂'	1086	1086	0.00	0.00	0.75	0.86
6	A₂"	3223	3223	35.48	0.00	0.75	0.86
7	A₂"	849	849	0.46	0.00	0.75	0.86
8	E'	3125	3125	29.12	25.28	0.75	0.86
8	E'	3125	3125	29.12	25.25	0.75	0.86
9	E'	1479	1479	0.59	6.26	0.75	0.86
9	E'	1479	1479	0.59	6.26	0.75	0.86
10	E'	1052	1052	8.62	0.47	0.75	0.86
10	E'	1052	1052	8.62	0.47	0.75	0.86
11	E'	897	897	18.33	9.65	0.75	0.86
11	E'	897	897	18.33	9.65	0.75	0.86
12	E"	3201	3201	0.00	98.94	0.75	0.86
12	E"	3201	3201	0.00	98.90	0.75	0.86
13	E"	1214	1214	0.00	2.70	0.75	0.86
13	E"	1214	1214	0.00	2.70	0.75	0.86
14	E"	731	731	0.00	0.73	0.75	0.86
14	E"	731	731	0.00	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.868	0.000
C2	0.752	-0.434	0.000
C3	-0.752	-0.434	0.000
H4	0.000	1.455	0.909
H5	1.260	-0.728	0.909
H6	-1.260	-0.728	0.909
H7	0.000	1.455	-0.909
H8	1.260	-0.728	-0.909
H9	-1.260	-0.728	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5042	1.5042	1.0824	2.2278	2.2278	1.0824	2.2278	2.2278
C2	1.5042		1.5042	2.2278	1.0824	2.2278	2.2278	1.0824	2.2278
C3	1.5042	1.5042		2.2278	2.2278	1.0824	2.2278	2.2278	1.0824
H4	1.0824	2.2278	2.2278		2.5206	2.5206	1.8189	3.1084	3.1084
H5	2.2278	1.0824	2.2278	2.5206		2.5206	3.1084	1.8189	3.1084
H6	2.2278	2.2278	1.0824	2.5206	2.5206		3.1084	3.1084	1.8189
H7	1.0824	2.2278	2.2278	1.8189	3.1084	3.1084		2.5206	2.5206
H8	2.2278	1.0824	2.2278	3.1084	1.8189	3.1084	2.5206		2.5206
H9	2.2278	2.2278	1.0824	3.1084	3.1084	1.8189	2.5206	2.5206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.005
C1	C2	H8	118.005	C1	C3	C2	60.000
C1	C3	H6	118.005	C1	C3	H9	118.005
C2	C1	C3	60.000	C2	C1	H4	118.005
C2	C1	H7	118.005	C2	C3	H6	118.005
C2	C3	H9	118.005	C3	C1	H4	118.005
C3	C1	H7	118.005	C3	C2	H5	118.005
C3	C2	H8	118.005	H4	C1	H7	114.335
H5	C2	H8	114.336	H6	C3	H9	114.336

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: TPSSh/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	-0.091
2	C	-0.091
3	C	-0.091
4	H	0.045
5	H	0.045
6	H	0.045
7	H	0.045
8	H	0.045
9	H	0.045

<r²>	43.689
(<r²>)^1/2	6.610

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)