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	hartrees
Energy at 0K	-117.871121
Energy at 298.15K
HF Energy	-117.871121
Nuclear repulsion energy	75.728309

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'	3081	3081	0.00	351.16	0.02	0.04
2	A₁'	1486	1486	0.00	1.30	0.45	0.62
3	A₁'	1194	1194	0.00	44.75	0.05	0.10
4	A₁"	1131	1131	0.00	0.00	0.75	0.86
5	A₂'	1060	1060	0.00	0.00	0.75	0.86
6	A₂"	3171	3171	40.73	0.00	0.75	0.86
7	A₂"	851	851	0.56	0.00	0.75	0.86
8	E'	3075	3075	31.45	28.50	0.75	0.86
8	E'	3075	3075	31.46	28.28	0.75	0.86
9	E'	1448	1448	0.52	5.18	0.75	0.86
9	E'	1448	1448	0.52	5.34	0.75	0.86
10	E'	1024	1024	9.03	0.78	0.75	0.86
10	E'	1024	1024	9.03	0.76	0.75	0.86
11	E'	881	881	17.53	6.44	0.75	0.86
11	E'	881	881	17.53	6.40	0.75	0.86
12	E"	3149	3149	0.00	106.06	0.75	0.86
12	E"	3149	3149	0.00	106.16	0.75	0.86
13	E"	1190	1190	0.00	0.85	0.75	0.86
13	E"	1190	1190	0.00	0.84	0.75	0.86
14	E"	730	730	0.00	0.52	0.75	0.86
14	E"	730	730	0.00	0.51	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	1.458	0.911
H5	1.263	-0.729	0.911
H6	-1.263	-0.729	0.911
H7	0.000	1.458	-0.911
H8	1.263	-0.729	-0.911
H9	-1.263	-0.729	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5061	1.5061	1.0848	2.2317	2.2317	1.0848	2.2317	2.2317
C2	1.5061		1.5061	2.2317	1.0848	2.2317	2.2317	1.0848	2.2317
C3	1.5061	1.5061		2.2317	2.2317	1.0848	2.2317	2.2317	1.0848
H4	1.0848	2.2317	2.2317		2.5255	2.5255	1.8225	3.1145	3.1145
H5	2.2317	1.0848	2.2317	2.5255		2.5255	3.1145	1.8225	3.1145
H6	2.2317	2.2317	1.0848	2.5255	2.5255		3.1145	3.1145	1.8225
H7	1.0848	2.2317	2.2317	1.8225	3.1145	3.1145		2.5255	2.5255
H8	2.2317	1.0848	2.2317	3.1145	1.8225	3.1145	2.5255		2.5255
H9	2.2317	2.2317	1.0848	3.1145	3.1145	1.8225	2.5255	2.5255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.026
C1	C2	H8	118.026	C1	C3	C2	60.000
C1	C3	H6	118.026	C1	C3	H9	118.026
C2	C1	C3	60.000	C2	C1	H4	118.026
C2	C1	H7	118.026	C2	C3	H6	118.026
C2	C3	H9	118.026	C3	C1	H4	118.026
C3	C1	H7	118.026	C3	C2	H5	118.026
C3	C2	H8	118.026	H4	C1	H7	114.283
H5	C2	H8	114.283	H6	C3	H9	114.283

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B97D3/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	-0.723
2	C	-0.723
3	C	-0.723
4	H	0.362
5	H	0.362
6	H	0.362
7	H	0.362
8	H	0.362
9	H	0.362

<r²>	43.888
(<r²>)^1/2	6.625

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)