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	hartrees
Energy at 0K	-117.959746
Energy at 298.15K
HF Energy	-117.959746
Nuclear repulsion energy	75.874146

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'	3130	3130	0.00	326.06	0.02	0.04
2	A₁'	1522	1522	0.00	1.42	0.68	0.81
3	A₁'	1215	1215	0.00	39.92	0.06	0.11
4	A₁"	1160	1160	0.00	0.00	0.75	0.86
5	A₂'	1086	1086	0.00	0.00	0.75	0.86
6	A₂"	3219	3219	35.72	0.00	0.75	0.86
7	A₂"	850	850	0.50	0.00	0.75	0.86
8	E'	3122	3122	28.97	25.29	0.75	0.86
8	E'	3122	3122	28.97	25.27	0.75	0.86
9	E'	1480	1480	0.42	5.91	0.75	0.86
9	E'	1480	1480	0.42	5.91	0.75	0.86
10	E'	1052	1052	8.48	0.83	0.75	0.86
10	E'	1052	1052	8.48	0.83	0.75	0.86
11	E'	896	896	17.90	9.37	0.75	0.86
11	E'	896	896	17.90	9.35	0.75	0.86
12	E"	3197	3197	0.00	102.54	0.75	0.86
12	E"	3197	3197	0.00	102.49	0.75	0.86
13	E"	1215	1215	0.00	2.26	0.75	0.86
13	E"	1215	1215	0.00	2.27	0.75	0.86
14	E"	732	732	0.00	0.68	0.75	0.86
14	E"	732	732	0.00	0.68	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	-0.727	0.909
H6	-1.260	-0.727	0.909
H7	0.000	1.455	-0.909
H8	1.260	-0.727	-0.909
H9	-1.260	-0.727	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5041	1.5041	1.0816	2.2270	2.2270	1.0816	2.2270	2.2270
C2	1.5041		1.5041	2.2270	1.0816	2.2270	2.2270	1.0816	2.2270
C3	1.5041	1.5041		2.2270	2.2270	1.0816	2.2270	2.2270	1.0816
H4	1.0816	2.2270	2.2270		2.5196	2.5196	1.8178	3.1069	3.1069
H5	2.2270	1.0816	2.2270	2.5196		2.5196	3.1069	1.8178	3.1069
H6	2.2270	2.2270	1.0816	2.5196	2.5196		3.1069	3.1069	1.8178
H7	1.0816	2.2270	2.2270	1.8178	3.1069	3.1069		2.5196	2.5196
H8	2.2270	1.0816	2.2270	3.1069	1.8178	3.1069	2.5196		2.5196
H9	2.2270	2.2270	1.0816	3.1069	3.1069	1.8178	2.5196	2.5196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.999
C1	C2	H8	117.999	C1	C3	C2	60.000
C1	C3	H6	117.999	C1	C3	H9	117.999
C2	C1	C3	60.000	C2	C1	H4	117.999
C2	C1	H7	117.999	C2	C3	H6	117.999
C2	C3	H9	117.999	C3	C1	H4	117.999
C3	C1	H7	117.999	C3	C2	H5	117.999
C3	C2	H8	117.999	H4	C1	H7	114.349
H5	C2	H8	114.349	H6	C3	H9	114.349

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: TPSSh/cc-pVQZ

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	-0.350
2	C	-0.350
3	C	-0.350
4	H	0.175
5	H	0.175
6	H	0.175
7	H	0.175
8	H	0.175
9	H	0.175

<r²>	43.671
(<r²>)^1/2	6.608

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)