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	hartrees
Energy at 0K	-117.920235
Energy at 298.15K
HF Energy	-117.920235
Nuclear repulsion energy	75.666359

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	3023	0.00	263.12	0.04	0.07
2	A₁'	1533	1481	0.00	2.55	0.75	0.86
3	A₁'	1218	1177	0.00	29.69	0.08	0.15
4	A₁"	1158	1119	0.00	0.00	0.75	0.86
5	A₂'	1083	1046	0.00	0.00	0.75	0.86
6	A₂"	3217	3108	53.41	0.00	0.75	0.86
7	A₂"	866	836	0.44	0.00	0.75	0.86
8	E'	3120	3015	35.30	24.87	0.75	0.86
8	E'	3120	3015	35.30	24.87	0.75	0.86
9	E'	1485	1435	1.78	7.52	0.75	0.86
9	E'	1485	1435	1.78	7.52	0.75	0.86
10	E'	1052	1017	11.33	0.21	0.75	0.86
10	E'	1052	1017	11.33	0.21	0.75	0.86
11	E'	884	854	20.45	12.87	0.75	0.86
11	E'	884	854	20.45	12.87	0.75	0.86
12	E"	3194	3086	0.00	105.67	0.75	0.86
12	E"	3194	3086	0.00	105.67	0.75	0.86
13	E"	1222	1181	0.00	6.06	0.75	0.86
13	E"	1222	1181	0.00	6.06	0.75	0.86
14	E"	748	723	0.00	1.61	0.75	0.86
14	E"	748	723	0.00	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.000
C2	0.754	-0.435	0.000
C3	-0.754	-0.435	0.000
H4	0.000	1.461	0.909
H5	1.265	-0.731	0.909
H6	-1.265	-0.731	0.909
H7	0.000	1.461	-0.909
H8	1.265	-0.731	-0.909
H9	-1.265	-0.731	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5080	1.5080	1.0843	2.2343	2.2343	1.0843	2.2343	2.2343
C2	1.5080		1.5080	2.2343	1.0843	2.2343	2.2343	1.0843	2.2343
C3	1.5080	1.5080		2.2343	2.2343	1.0843	2.2343	2.2343	1.0843
H4	1.0843	2.2343	2.2343		2.5308	2.5308	1.8189	3.1166	3.1166
H5	2.2343	1.0843	2.2343	2.5308		2.5308	3.1166	1.8189	3.1166
H6	2.2343	2.2343	1.0843	2.5308	2.5308		3.1166	3.1166	1.8189
H7	1.0843	2.2343	2.2343	1.8189	3.1166	3.1166		2.5308	2.5308
H8	2.2343	1.0843	2.2343	3.1166	1.8189	3.1166	2.5308		2.5308
H9	2.2343	2.2343	1.0843	3.1166	3.1166	1.8189	2.5308	2.5308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.140
C1	C2	H8	118.140	C1	C3	C2	60.000
C1	C3	H6	118.140	C1	C3	H9	118.140
C2	C1	C3	60.000	C2	C1	H4	118.140
C2	C1	H7	118.140	C2	C3	H6	118.140
C2	C3	H9	118.140	C3	C1	H4	118.140
C3	C1	H7	118.140	C3	C2	H5	118.140
C3	C2	H8	118.140	H4	C1	H7	114.008
H5	C2	H8	114.008	H6	C3	H9	114.008

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.424
2	C	-0.424
3	C	-0.424
4	H	0.212
5	H	0.212
6	H	0.212
7	H	0.212
8	H	0.212
9	H	0.212

<r²>	43.950
(<r²>)^1/2	6.629

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)