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	hartrees
Energy at 0K	-117.858854
Energy at 298.15K
HF Energy	-117.858854
Nuclear repulsion energy	75.684849

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'	3079	3038	0.00	311.73	0.02	0.04
2	A₁'	1485	1465	0.00	1.38	0.22	0.37
3	A₁'	1194	1178	0.00	44.42	0.06	0.12
4	A₁"	1130	1116	0.00	0.00	0.75	0.86
5	A₂'	1060	1046	0.00	0.00	0.75	0.86
6	A₂"	3169	3127	41.46	0.00	0.75	0.86
7	A₂"	849	838	0.51	0.00	0.75	0.86
8	E'	3072	3032	31.52	27.46	0.75	0.86
8	E'	3072	3032	31.53	27.47	0.75	0.86
9	E'	1446	1428	0.54	5.31	0.75	0.86
9	E'	1446	1428	0.54	5.30	0.75	0.86
10	E'	1024	1010	9.48	1.05	0.75	0.86
10	E'	1024	1010	9.48	1.05	0.75	0.86
11	E'	879	868	17.63	7.48	0.75	0.86
11	E'	879	868	17.63	7.46	0.75	0.86
12	E"	3146	3105	0.00	102.27	0.75	0.86
12	E"	3146	3105	0.00	102.27	0.75	0.86
13	E"	1188	1172	0.00	1.17	0.75	0.86
13	E"	1188	1172	0.00	1.17	0.75	0.86
14	E"	729	719	0.00	0.48	0.75	0.86
14	E"	729	719	0.00	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.000
C2	0.753	-0.435	0.000
C3	-0.753	-0.435	0.000
H4	0.000	1.460	0.911
H5	1.264	-0.730	0.911
H6	-1.264	-0.730	0.911
H7	0.000	1.460	-0.911
H8	1.264	-0.730	-0.911
H9	-1.264	-0.730	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5069	1.5069	1.0854	2.2333	2.2333	1.0854	2.2333	2.2333
C2	1.5069		1.5069	2.2333	1.0854	2.2333	2.2333	1.0854	2.2333
C3	1.5069	1.5069		2.2333	2.2333	1.0854	2.2333	2.2333	1.0854
H4	1.0854	2.2333	2.2333		2.5280	2.5280	1.8227	3.1165	3.1165
H5	2.2333	1.0854	2.2333	2.5280		2.5280	3.1165	1.8227	3.1165
H6	2.2333	2.2333	1.0854	2.5280	2.5280		3.1165	3.1165	1.8227
H7	1.0854	2.2333	2.2333	1.8227	3.1165	3.1165		2.5280	2.5280
H8	2.2333	1.0854	2.2333	3.1165	1.8227	3.1165	2.5280		2.5280
H9	2.2333	2.2333	1.0854	3.1165	3.1165	1.8227	2.5280	2.5280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.060
C1	C2	H8	118.060	C1	C3	C2	60.000
C1	C3	H6	118.060	C1	C3	H9	118.060
C2	C1	C3	60.000	C2	C1	H4	118.060
C2	C1	H7	118.060	C2	C3	H6	118.060
C2	C3	H9	118.060	C3	C1	H4	118.060
C3	C1	H7	118.060	C3	C2	H5	118.060
C3	C2	H8	118.060	H4	C1	H7	114.202
H5	C2	H8	114.202	H6	C3	H9	114.202

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.242
2	C	-0.242
3	C	-0.242
4	H	0.121
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.121
9	H	0.121

<r²>	43.931
(<r²>)^1/2	6.628

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)