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	hartrees
Energy at 0K	-117.764031
Energy at 298.15K
HF Energy	-117.764031
Nuclear repulsion energy	75.524270

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'	3067	3042	0.00	315.16	0.02	0.04
2	A₁'	1464	1452	0.00	1.56	0.20	0.33
3	A₁'	1196	1186	0.00	42.21	0.06	0.12
4	A₁"	1115	1105	0.00	0.00	0.75	0.86
5	A₂'	1043	1034	0.00	0.00	0.75	0.86
6	A₂"	3156	3130	26.85	0.00	0.75	0.86
7	A₂"	834	827	0.80	0.00	0.75	0.86
8	E'	3060	3035	23.17	26.97	0.75	0.86
8	E'	3060	3035	23.17	26.98	0.75	0.86
9	E'	1421	1410	1.25	5.37	0.75	0.86
9	E'	1421	1410	1.25	5.37	0.75	0.86
10	E'	1008	999	10.62	0.89	0.75	0.86
10	E'	1008	999	10.62	0.90	0.75	0.86
11	E'	875	868	17.64	7.08	0.75	0.86
11	E'	875	868	17.64	7.11	0.75	0.86
12	E"	3135	3109	0.00	100.54	0.75	0.86
12	E"	3135	3109	0.00	100.54	0.75	0.86
13	E"	1170	1160	0.00	1.24	0.75	0.86
13	E"	1170	1160	0.00	1.24	0.75	0.86
14	E"	716	711	0.00	0.51	0.75	0.86
14	E"	716	711	0.00	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.000
C2	0.754	-0.436	0.000
C3	-0.754	-0.436	0.000
H4	0.000	1.463	0.915
H5	1.267	-0.731	0.915
H6	-1.267	-0.731	0.915
H7	0.000	1.463	-0.915
H8	1.267	-0.731	-0.915
H9	-1.267	-0.731	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5088	1.5088	1.0894	2.2383	2.2383	1.0894	2.2383	2.2383
C2	1.5088		1.5088	2.2383	1.0894	2.2383	2.2383	1.0894	2.2383
C3	1.5088	1.5088		2.2383	2.2383	1.0894	2.2383	2.2383	1.0894
H4	1.0894	2.2383	2.2383		2.5339	2.5339	1.8292	3.1251	3.1251
H5	2.2383	1.0894	2.2383	2.5339		2.5339	3.1251	1.8292	3.1251
H6	2.2383	2.2383	1.0894	2.5339	2.5339		3.1251	3.1251	1.8292
H7	1.0894	2.2383	2.2383	1.8292	3.1251	3.1251		2.5339	2.5339
H8	2.2383	1.0894	2.2383	3.1251	1.8292	3.1251	2.5339		2.5339
H9	2.2383	2.2383	1.0894	3.1251	3.1251	1.8292	2.5339	2.5339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.066
C1	C2	H8	118.066	C1	C3	C2	60.000
C1	C3	H6	118.066	C1	C3	H9	118.066
C2	C1	C3	60.000	C2	C1	H4	118.066
C2	C1	H7	118.066	C2	C3	H6	118.066
C2	C3	H9	118.066	C3	C1	H4	118.066
C3	C1	H7	118.066	C3	C2	H5	118.066
C3	C2	H8	118.066	H4	C1	H7	114.187
H5	C2	H8	114.187	H6	C3	H9	114.187

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBE/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	-0.237
2	C	-0.237
3	C	-0.237
4	H	0.118
5	H	0.118
6	H	0.118
7	H	0.118
8	H	0.118
9	H	0.118

<r²>	44.120
(<r²>)^1/2	6.642

All results from a given calculation for C3H6 (Cyclopropane)

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

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)