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	hartrees
Energy at 0K	-117.822193
Energy at 298.15K
HF Energy	-117.654472
Nuclear repulsion energy	75.950485

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'	3167	3167	0.00	297.00	0.03	0.05
2	A₁'	1533	1533	0.00	1.47	0.56	0.72
3	A₁'	1220	1220	0.00	39.79	0.06	0.11
4	A₁"	1165	1165	0.00	0.00	0.75	0.86
5	A₂'	1101	1101	0.00	0.00	0.75	0.86
6	A₂"	3260	3260	26.79	0.00	0.75	0.86
7	A₂"	868	868	0.44	0.00	0.75	0.86
8	E'	3159	3159	22.21	23.32	0.75	0.86
8	E'	3159	3159	22.21	23.32	0.75	0.86
9	E'	1489	1489	0.88	5.78	0.75	0.86
9	E'	1489	1489	0.88	5.78	0.75	0.86
10	E'	1062	1062	9.54	0.64	0.75	0.86
10	E'	1062	1062	9.54	0.64	0.75	0.86
11	E'	890	890	19.41	10.39	0.75	0.86
11	E'	890	890	19.41	10.39	0.75	0.86
12	E"	3239	3239	0.00	92.33	0.75	0.86
12	E"	3239	3239	0.00	92.33	0.75	0.86
13	E"	1223	1223	0.00	2.65	0.75	0.86
13	E"	1223	1223	0.00	2.65	0.75	0.86
14	E"	749	749	0.00	0.69	0.75	0.86
14	E"	749	749	0.00	0.69	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	1.452	0.908
H5	1.257	-0.726	0.908
H6	-1.257	-0.726	0.908
H7	0.000	1.452	-0.908
H8	1.257	-0.726	-0.908
H9	-1.257	-0.726	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5038	1.5038	1.0791	2.2240	2.2240	1.0791	2.2240	2.2240
C2	1.5038		1.5038	2.2240	1.0791	2.2240	2.2240	1.0791	2.2240
C3	1.5038	1.5038		2.2240	2.2240	1.0791	2.2240	2.2240	1.0791
H4	1.0791	2.2240	2.2240		2.5147	2.5147	1.8153	3.1014	3.1014
H5	2.2240	1.0791	2.2240	2.5147		2.5147	3.1014	1.8153	3.1014
H6	2.2240	2.2240	1.0791	2.5147	2.5147		3.1014	3.1014	1.8153
H7	1.0791	2.2240	2.2240	1.8153	3.1014	3.1014		2.5147	2.5147
H8	2.2240	1.0791	2.2240	3.1014	1.8153	3.1014	2.5147		2.5147
H9	2.2240	2.2240	1.0791	3.1014	3.1014	1.8153	2.5147	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.930
C1	C2	H8	117.930	C1	C3	C2	60.000
C1	C3	H6	117.930	C1	C3	H9	117.930
C2	C1	C3	60.000	C2	C1	H4	117.930
C2	C1	H7	117.930	C2	C3	H6	117.930
C2	C3	H9	117.930	C3	C1	H4	117.930
C3	C1	H7	117.930	C3	C2	H5	117.930
C3	C2	H8	117.930	H4	C1	H7	114.518
H5	C2	H8	114.518	H6	C3	H9	114.518

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B2PLYP/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	-0.151
2	C	-0.151
3	C	-0.151
4	H	0.075
5	H	0.075
6	H	0.075
7	H	0.075
8	H	0.075
9	H	0.075

<r²>	43.754
(<r²>)^1/2	6.615

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)