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	hartrees
Energy at 0K	-117.960101
Energy at 298.15K
HF Energy	-117.960101
Nuclear repulsion energy	75.871511

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'	3129	3129	0.00	338.68	0.02	0.04
2	A₁'	1522	1522	0.00	1.68	0.26	0.42
3	A₁'	1215	1215	0.00	44.40	0.06	0.11
4	A₁"	1159	1159	0.00	0.00	0.75	0.86
5	A₂'	1086	1086	0.00	0.00	0.75	0.86
6	A₂"	3219	3219	35.19	0.00	0.75	0.86
7	A₂"	850	850	0.47	0.00	0.75	0.86
8	E'	3122	3122	27.68	26.37	0.75	0.86
8	E'	3122	3122	27.69	26.50	0.75	0.86
9	E'	1480	1480	0.48	5.18	0.75	0.86
9	E'	1480	1480	0.48	5.04	0.75	0.86
10	E'	1051	1051	8.24	0.78	0.75	0.86
10	E'	1051	1051	8.24	0.78	0.75	0.86
11	E'	896	896	18.34	7.09	0.75	0.86
11	E'	896	896	18.34	7.11	0.75	0.86
12	E"	3197	3197	0.00	101.04	0.75	0.86
12	E"	3197	3197	0.00	100.92	0.75	0.86
13	E"	1214	1214	0.00	1.11	0.75	0.86
13	E"	1214	1214	0.00	1.11	0.75	0.86
14	E"	732	732	0.00	0.52	0.75	0.86
14	E"	732	732	0.00	0.51	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	1.0817	2.2271	2.2271	1.0817	2.2271	2.2271
C2	1.5041		1.5041	2.2271	1.0817	2.2271	2.2271	1.0817	2.2271
C3	1.5041	1.5041		2.2271	2.2271	1.0817	2.2271	2.2271	1.0817
H4	1.0817	2.2271	2.2271		2.5197	2.5197	1.8179	3.1070	3.1070
H5	2.2271	1.0817	2.2271	2.5197		2.5197	3.1070	1.8179	3.1070
H6	2.2271	2.2271	1.0817	2.5197	2.5197		3.1070	3.1070	1.8179
H7	1.0817	2.2271	2.2271	1.8179	3.1070	3.1070		2.5197	2.5197
H8	2.2271	1.0817	2.2271	3.1070	1.8179	3.1070	2.5197		2.5197
H9	2.2271	2.2271	1.0817	3.1070	3.1070	1.8179	2.5197	2.5197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.998
C1	C2	H8	117.998	C1	C3	C2	60.000
C1	C3	H6	117.998	C1	C3	H9	117.998
C2	C1	C3	60.000	C2	C1	H4	117.998
C2	C1	H7	117.998	C2	C3	H6	117.998
C2	C3	H9	117.998	C3	C1	H4	117.998
C3	C1	H7	117.998	C3	C2	H5	117.998
C3	C2	H8	117.998	H4	C1	H7	114.351
H5	C2	H8	114.351	H6	C3	H9	114.351

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: TPSSh/aug-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	-1.021
2	C	-1.021
3	C	-1.021
4	H	0.511
5	H	0.511
6	H	0.511
7	H	0.511
8	H	0.511
9	H	0.511

<r²>	43.695
(<r²>)^1/2	6.610

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)