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	hartrees
Energy at 0K	-117.866173
Energy at 298.15K
HF Energy	-117.866173
Nuclear repulsion energy	75.326005

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'	3058	3048	0.00	354.85	0.02	0.04
2	A₁'	1474	1469	0.00	1.13	0.52	0.69
3	A₁'	1167	1164	0.00	45.00	0.05	0.10
4	A₁"	1119	1116	0.00	0.00	0.75	0.86
5	A₂'	1054	1051	0.00	0.00	0.75	0.86
6	A₂"	3141	3131	36.57	0.00	0.75	0.86
7	A₂"	841	838	0.54	0.00	0.75	0.86
8	E'	3052	3042	28.39	28.35	0.75	0.86
8	E'	3052	3042	28.39	28.40	0.75	0.86
9	E'	1440	1435	0.46	5.21	0.75	0.86
9	E'	1440	1435	0.46	5.22	0.75	0.86
10	E'	1014	1011	10.18	0.73	0.75	0.86
10	E'	1014	1011	10.18	0.73	0.75	0.86
11	E'	838	835	15.96	7.61	0.75	0.86
11	E'	838	835	15.96	7.60	0.75	0.86
12	E"	3120	3109	0.00	107.69	0.75	0.86
12	E"	3120	3109	0.00	107.65	0.75	0.86
13	E"	1180	1176	0.00	0.92	0.75	0.86
13	E"	1180	1176	0.00	0.92	0.75	0.86
14	E"	723	720	0.00	0.43	0.75	0.86
14	E"	723	720	0.00	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.000
C2	0.758	-0.438	0.000
C3	-0.758	-0.438	0.000
H4	0.000	1.466	0.913
H5	1.269	-0.733	0.913
H6	-1.269	-0.733	0.913
H7	0.000	1.466	-0.913
H8	1.269	-0.733	-0.913
H9	-1.269	-0.733	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5168	1.5168	1.0869	2.2432	2.2432	1.0869	2.2432	2.2432
C2	1.5168		1.5168	2.2432	1.0869	2.2432	2.2432	1.0869	2.2432
C3	1.5168	1.5168		2.2432	2.2432	1.0869	2.2432	2.2432	1.0869
H4	1.0869	2.2432	2.2432		2.5387	2.5387	1.8257	3.1270	3.1270
H5	2.2432	1.0869	2.2432	2.5387		2.5387	3.1270	1.8257	3.1270
H6	2.2432	2.2432	1.0869	2.5387	2.5387		3.1270	3.1270	1.8257
H7	1.0869	2.2432	2.2432	1.8257	3.1270	3.1270		2.5387	2.5387
H8	2.2432	1.0869	2.2432	3.1270	1.8257	3.1270	2.5387		2.5387
H9	2.2432	2.2432	1.0869	3.1270	3.1270	1.8257	2.5387	2.5387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.041
C1	C2	H8	118.041	C1	C3	C2	60.000
C1	C3	H6	118.041	C1	C3	H9	118.041
C2	C1	C3	60.000	C2	C1	H4	118.041
C2	C1	H7	118.041	C2	C3	H6	118.041
C2	C3	H9	118.041	C3	C1	H4	118.041
C3	C1	H7	118.041	C3	C2	H5	118.041
C3	C2	H8	118.041	H4	C1	H7	114.247
H5	C2	H8	114.247	H6	C3	H9	114.247

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.443
2	C	-0.443
3	C	-0.443
4	H	0.221
5	H	0.221
6	H	0.221
7	H	0.221
8	H	0.221
9	H	0.221

<r²>	44.442
(<r²>)^1/2	6.666

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)