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	hartrees
Energy at 0K	-117.866628
Energy at 298.15K
HF Energy	-117.866628
Nuclear repulsion energy	75.824117

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'	3153	3032	0.00	240.61	0.04	0.07
2	A₁'	1514	1456	0.00	4.46	0.75	0.86
3	A₁'	1233	1185	0.00	29.82	0.09	0.16
4	A₁"	1155	1111	0.00	0.00	0.75	0.86
5	A₂'	1082	1040	0.00	0.00	0.75	0.86
6	A₂"	3247	3122	27.51	0.00	0.75	0.86
7	A₂"	854	821	0.62	0.00	0.75	0.86
8	E'	3145	3023	24.82	20.39	0.75	0.86
8	E'	3145	3023	24.82	20.39	0.75	0.86
9	E'	1465	1409	0.65	8.64	0.75	0.86
9	E'	1465	1409	0.65	8.64	0.75	0.86
10	E'	1057	1017	6.87	0.00	0.75	0.86
10	E'	1057	1017	6.87	0.00	0.75	0.86
11	E'	911	876	16.24	11.92	0.75	0.86
11	E'	911	876	16.24	11.92	0.75	0.86
12	E"	3226	3101	0.00	90.98	0.75	0.86
12	E"	3226	3101	0.00	90.98	0.75	0.86
13	E"	1208	1162	0.00	8.64	0.75	0.86
13	E"	1208	1162	0.00	8.64	0.75	0.86
14	E"	734	706	0.00	2.34	0.75	0.86
14	E"	734	706	0.00	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.868	0.000
C2	0.751	-0.434	0.000
C3	-0.751	-0.434	0.000
H4	0.000	1.458	0.910
H5	1.263	-0.729	0.910
H6	-1.263	-0.729	0.910
H7	0.000	1.458	-0.910
H8	1.263	-0.729	-0.910
H9	-1.263	-0.729	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5030	1.5030	1.0848	2.2298	2.2298	1.0848	2.2298	2.2298
C2	1.5030		1.5030	2.2298	1.0848	2.2298	2.2298	1.0848	2.2298
C3	1.5030	1.5030		2.2298	2.2298	1.0848	2.2298	2.2298	1.0848
H4	1.0848	2.2298	2.2298		2.5252	2.5252	1.8203	3.1129	3.1129
H5	2.2298	1.0848	2.2298	2.5252		2.5252	3.1129	1.8203	3.1129
H6	2.2298	2.2298	1.0848	2.5252	2.5252		3.1129	3.1129	1.8203
H7	1.0848	2.2298	2.2298	1.8203	3.1129	3.1129		2.5252	2.5252
H8	2.2298	1.0848	2.2298	3.1129	1.8203	3.1129	2.5252		2.5252
H9	2.2298	2.2298	1.0848	3.1129	3.1129	1.8203	2.5252	2.5252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.112
C1	C2	H8	118.112	C1	C3	C2	60.000
C1	C3	H6	118.112	C1	C3	H9	118.112
C2	C1	C3	60.000	C2	C1	H4	118.112
C2	C1	H7	118.112	C2	C3	H6	118.112
C2	C3	H9	118.112	C3	C1	H4	118.112
C3	C1	H7	118.112	C3	C2	H5	118.112
C3	C2	H8	118.112	H4	C1	H7	114.075
H5	C2	H8	114.075	H6	C3	H9	114.075

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.276
2	C	-0.276
3	C	-0.276
4	H	0.138
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.138

<r²>	43.419
(<r²>)^1/2	6.589

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)