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	hartrees
Energy at 0K	-117.865354
Energy at 298.15K
HF Energy	-117.865354
Nuclear repulsion energy	75.712955

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'	3086	3043	0.00	315.10	0.02	0.05
2	A₁'	1486	1466	0.00	1.67	0.75	0.86
3	A₁'	1194	1178	0.00	38.70	0.06	0.11
4	A₁"	1131	1115	0.00	0.00	0.75	0.86
5	A₂'	1060	1046	0.00	0.00	0.75	0.86
6	A₂"	3177	3134	40.03	0.00	0.75	0.86
7	A₂"	851	839	0.57	0.00	0.75	0.86
8	E'	3080	3038	32.65	26.55	0.75	0.86
8	E'	3080	3038	32.65	26.55	0.75	0.86
9	E'	1447	1427	0.60	6.75	0.75	0.86
9	E'	1447	1427	0.60	6.75	0.75	0.86
10	E'	1025	1011	9.46	0.38	0.75	0.86
10	E'	1025	1011	9.46	0.38	0.75	0.86
11	E'	881	869	17.38	9.14	0.75	0.86
11	E'	881	869	17.38	9.14	0.75	0.86
12	E"	3154	3111	0.00	102.32	0.75	0.86
12	E"	3154	3111	0.00	102.32	0.75	0.86
13	E"	1190	1173	0.00	2.66	0.75	0.86
13	E"	1190	1173	0.00	2.66	0.75	0.86
14	E"	730	720	0.00	0.78	0.75	0.86
14	E"	730	720	0.00	0.78	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	1.459	0.912
H5	1.263	-0.729	0.912
H6	-1.263	-0.729	0.912
H7	0.000	1.459	-0.912
H8	1.263	-0.729	-0.912
H9	-1.263	-0.729	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5061	1.5061	1.0854	2.2322	2.2322	1.0854	2.2322	2.2322
C2	1.5061		1.5061	2.2322	1.0854	2.2322	2.2322	1.0854	2.2322
C3	1.5061	1.5061		2.2322	2.2322	1.0854	2.2322	2.2322	1.0854
H4	1.0854	2.2322	2.2322		2.5263	2.5263	1.8233	3.1155	3.1155
H5	2.2322	1.0854	2.2322	2.5263		2.5263	3.1155	1.8233	3.1155
H6	2.2322	2.2322	1.0854	2.5263	2.5263		3.1155	3.1155	1.8233
H7	1.0854	2.2322	2.2322	1.8233	3.1155	3.1155		2.5263	2.5263
H8	2.2322	1.0854	2.2322	3.1155	1.8233	3.1155	2.5263		2.5263
H9	2.2322	2.2322	1.0854	3.1155	3.1155	1.8233	2.5263	2.5263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.031
C1	C2	H8	118.031	C1	C3	C2	60.000
C1	C3	H6	118.031	C1	C3	H9	118.031
C2	C1	C3	60.000	C2	C1	H4	118.031
C2	C1	H7	118.031	C2	C3	H6	118.031
C2	C3	H9	118.031	C3	C1	H4	118.031
C3	C1	H7	118.031	C3	C2	H5	118.031
C3	C2	H8	118.031	H4	C1	H7	114.272
H5	C2	H8	114.272	H6	C3	H9	114.272

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B97D3/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	-0.110
2	C	-0.110
3	C	-0.110
4	H	0.055
5	H	0.055
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.055

<r²>	43.873
(<r²>)^1/2	6.624

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)