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	hartrees
Energy at 0K	-117.903520
Energy at 298.15K
HF Energy	-117.903520
Nuclear repulsion energy	76.033456

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'	3164	3022	0.00	295.77	0.03	0.05
2	A₁'	1533	1464	0.00	1.61	0.50	0.67
3	A₁'	1221	1167	0.00	39.54	0.06	0.12
4	A₁"	1160	1108	0.00	0.00	0.75	0.86
5	A₂'	1104	1055	0.00	0.00	0.75	0.86
6	A₂"	3256	3110	25.82	0.00	0.75	0.86
7	A₂"	869	830	0.65	0.00	0.75	0.86
8	E'	3154	3013	22.07	22.89	0.75	0.86
8	E'	3154	3013	22.07	22.88	0.75	0.86
9	E'	1481	1414	1.79	5.86	0.75	0.86
9	E'	1481	1414	1.79	5.85	0.75	0.86
10	E'	1067	1019	8.67	0.83	0.75	0.86
10	E'	1067	1019	8.68	0.82	0.75	0.86
11	E'	900	860	22.21	9.92	0.75	0.86
11	E'	900	860	22.18	9.95	0.75	0.86
12	E"	3236	3091	0.00	92.77	0.75	0.86
12	E"	3236	3091	0.00	92.77	0.75	0.86
13	E"	1218	1164	0.00	2.77	0.75	0.86
13	E"	1218	1164	0.00	2.76	0.75	0.86
14	E"	754	720	0.00	0.77	0.75	0.86
14	E"	754	720	0.00	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.866	0.000
C2	0.750	-0.433	0.000
C3	-0.750	-0.433	0.000
H4	0.000	1.451	0.909
H5	1.257	-0.726	0.909
H6	-1.257	-0.726	0.909
H7	0.000	1.451	-0.909
H8	1.257	-0.726	-0.909
H9	-1.257	-0.726	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5000	1.5000	1.0807	2.2223	2.2223	1.0807	2.2223	2.2223
C2	1.5000		1.5000	2.2223	1.0807	2.2223	2.2223	1.0807	2.2223
C3	1.5000	1.5000		2.2223	2.2223	1.0807	2.2223	2.2223	1.0807
H4	1.0807	2.2223	2.2223		2.5137	2.5137	1.8171	3.1017	3.1017
H5	2.2223	1.0807	2.2223	2.5137		2.5137	3.1017	1.8171	3.1017
H6	2.2223	2.2223	1.0807	2.5137	2.5137		3.1017	3.1017	1.8171
H7	1.0807	2.2223	2.2223	1.8171	3.1017	3.1017		2.5137	2.5137
H8	2.2223	1.0807	2.2223	3.1017	1.8171	3.1017	2.5137		2.5137
H9	2.2223	2.2223	1.0807	3.1017	3.1017	1.8171	2.5137	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.968
C1	C2	H8	117.968	C1	C3	C2	60.000
C1	C3	H6	117.968	C1	C3	H9	117.968
C2	C1	C3	60.000	C2	C1	H4	117.968
C2	C1	H7	117.968	C2	C3	H6	117.968
C2	C3	H9	117.968	C3	C1	H4	117.968
C3	C1	H7	117.968	C3	C2	H5	117.968
C3	C2	H8	117.968	H4	C1	H7	114.425
H5	C2	H8	114.425	H6	C3	H9	114.425

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: wB97X-D/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	-0.143
2	C	-0.143
3	C	-0.143
4	H	0.072
5	H	0.072
6	H	0.072
7	H	0.072
8	H	0.072
9	H	0.072

<r²>	43.493
(<r²>)^1/2	6.595

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)