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	hartrees
Energy at 0K	-117.736085
Energy at 298.15K
HF Energy	-117.736085
Nuclear repulsion energy	75.225919

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'	3083	3048	0.00	294.09	0.03	0.06
2	A₁'	1476	1459	0.00	1.13	0.38	0.55
3	A₁'	1199	1186	0.00	41.69	0.08	0.14
4	A₁"	1110	1097	0.00	0.00	0.75	0.86
5	A₂'	1034	1023	0.00	0.00	0.75	0.86
6	A₂"	3175	3139	28.75	0.00	0.75	0.86
7	A₂"	839	829	1.44	0.00	0.75	0.86
8	E'	3076	3041	25.70	28.70	0.75	0.86
8	E'	3076	3041	25.70	28.70	0.75	0.86
9	E'	1426	1410	0.97	7.91	0.75	0.86
9	E'	1426	1410	0.97	7.91	0.75	0.86
10	E'	1012	1000	15.97	0.65	0.75	0.86
10	E'	1012	1000	15.97	0.65	0.75	0.86
11	E'	877	867	22.37	10.42	0.75	0.86
11	E'	877	867	22.37	10.41	0.75	0.86
12	E"	3155	3119	0.00	101.03	0.75	0.86
12	E"	3155	3119	0.00	101.03	0.75	0.86
13	E"	1171	1158	0.00	2.94	0.75	0.86
13	E"	1171	1158	0.00	2.94	0.75	0.86
14	E"	718	710	0.00	0.47	0.75	0.86
14	E"	718	710	0.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.000
C2	0.757	-0.437	0.000
C3	-0.757	-0.437	0.000
H4	0.000	1.469	0.918
H5	1.272	-0.735	0.918
H6	-1.272	-0.735	0.918
H7	0.000	1.469	-0.918
H8	1.272	-0.735	-0.918
H9	-1.272	-0.735	-0.918

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5146	1.5146	1.0939	2.2474	2.2474	1.0939	2.2474	2.2474
C2	1.5146		1.5146	2.2474	1.0939	2.2474	2.2474	1.0939	2.2474
C3	1.5146	1.5146		2.2474	2.2474	1.0939	2.2474	2.2474	1.0939
H4	1.0939	2.2474	2.2474		2.5447	2.5447	1.8362	3.1380	3.1380
H5	2.2474	1.0939	2.2474	2.5447		2.5447	3.1380	1.8362	3.1380
H6	2.2474	2.2474	1.0939	2.5447	2.5447		3.1380	3.1380	1.8362
H7	1.0939	2.2474	2.2474	1.8362	3.1380	3.1380		2.5447	2.5447
H8	2.2474	1.0939	2.2474	3.1380	1.8362	3.1380	2.5447		2.5447
H9	2.2474	2.2474	1.0939	3.1380	3.1380	1.8362	2.5447	2.5447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.088
C1	C2	H8	118.088	C1	C3	C2	60.000
C1	C3	H6	118.088	C1	C3	H9	118.088
C2	C1	C3	60.000	C2	C1	H4	118.088
C2	C1	H7	118.088	C2	C3	H6	118.088
C2	C3	H9	118.088	C3	C1	H4	118.088
C3	C1	H7	118.088	C3	C2	H5	118.088
C3	C2	H8	118.088	H4	C1	H7	114.133
H5	C2	H8	114.133	H6	C3	H9	114.133

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.337
2	C	-0.337
3	C	-0.337
4	H	0.169
5	H	0.169
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169

<r²>	44.400
(<r²>)^1/2	6.663

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)