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	hartrees
Energy at 0K	-117.952138
Energy at 298.15K
HF Energy	-117.952138
Nuclear repulsion energy	75.838126

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'	3131	3131	0.00	333.46	0.02	0.04
2	A₁'	1520	1520	0.00	2.04	0.14	0.25
3	A₁'	1214	1214	0.00	45.18	0.06	0.11
4	A₁"	1157	1157	0.00	0.00	0.75	0.86
5	A₂'	1082	1082	0.00	0.00	0.75	0.86
6	A₂"	3221	3221	34.54	0.00	0.75	0.86
7	A₂"	848	848	0.48	0.00	0.75	0.86
8	E'	3123	3123	27.35	28.41	0.75	0.86
8	E'	3123	3123	27.35	28.18	0.75	0.86
9	E'	1478	1478	0.53	5.91	0.75	0.86
9	E'	1478	1478	0.53	6.01	0.75	0.86
10	E'	1049	1049	8.36	0.84	0.75	0.86
10	E'	1049	1049	8.36	0.90	0.75	0.86
11	E'	895	895	18.32	6.57	0.75	0.86
11	E'	895	895	18.32	6.57	0.75	0.86
12	E"	3199	3199	0.00	101.57	0.75	0.86
12	E"	3199	3199	0.00	101.36	0.75	0.86
13	E"	1213	1213	0.00	1.15	0.75	0.86
13	E"	1213	1213	0.00	1.15	0.75	0.86
14	E"	730	730	0.00	0.55	0.75	0.86
14	E"	730	730	0.00	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.869	0.000
C2	0.752	-0.434	0.000
C3	-0.752	-0.434	0.000
H4	0.000	1.455	0.910
H5	1.260	-0.728	0.910
H6	-1.260	-0.728	0.910
H7	0.000	1.455	-0.910
H8	1.260	-0.728	-0.910
H9	-1.260	-0.728	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5047	1.5047	1.0823	2.2280	2.2280	1.0823	2.2280	2.2280
C2	1.5047		1.5047	2.2280	1.0823	2.2280	2.2280	1.0823	2.2280
C3	1.5047	1.5047		2.2280	2.2280	1.0823	2.2280	2.2280	1.0823
H4	1.0823	2.2280	2.2280		2.5204	2.5204	1.8193	3.1084	3.1084
H5	2.2280	1.0823	2.2280	2.5204		2.5204	3.1084	1.8193	3.1084
H6	2.2280	2.2280	1.0823	2.5204	2.5204		3.1084	3.1084	1.8193
H7	1.0823	2.2280	2.2280	1.8193	3.1084	3.1084		2.5204	2.5204
H8	2.2280	1.0823	2.2280	3.1084	1.8193	3.1084	2.5204		2.5204
H9	2.2280	2.2280	1.0823	3.1084	3.1084	1.8193	2.5204	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.986
C1	C2	H8	117.986	C1	C3	C2	60.000
C1	C3	H6	117.986	C1	C3	H9	117.986
C2	C1	C3	60.000	C2	C1	H4	117.986
C2	C1	H7	117.986	C2	C3	H6	117.986
C2	C3	H9	117.986	C3	C1	H4	117.986
C3	C1	H7	117.986	C3	C2	H5	117.986
C3	C2	H8	117.986	H4	C1	H7	114.382
H5	C2	H8	114.382	H6	C3	H9	114.382

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: TPSSh/daug-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	-0.553
2	C	-0.553
3	C	-0.553
4	H	0.277
5	H	0.277
6	H	0.277
7	H	0.277
8	H	0.277
9	H	0.277

<r²>	43.727
(<r²>)^1/2	6.613

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)