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	hartrees
Energy at 0K	-117.106882
Energy at 298.15K
HF Energy	-117.106882
Nuclear repulsion energy	75.422328

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'	3194	3066	0.00	199.95	0.04	0.08
2	A₁'	1543	1481	0.00	7.75	0.72	0.84
3	A₁'	1189	1141	0.00	24.82	0.08	0.14
4	A₁"	1171	1124	0.00	0.00	0.75	0.86
5	A₂'	1140	1094	0.00	0.00	0.75	0.86
6	A₂"	3292	3160	17.03	0.00	0.75	0.86
7	A₂"	869	834	1.70	0.00	0.75	0.86
8	E'	3185	3057	15.21	15.46	0.75	0.86
8	E'	3185	3057	15.21	15.46	0.75	0.86
9	E'	1514	1454	5.45	8.73	0.75	0.86
9	E'	1514	1454	5.45	8.73	0.75	0.86
10	E'	1091	1047	27.85	0.04	0.75	0.86
10	E'	1091	1047	27.85	0.04	0.75	0.86
11	E'	885	850	17.09	16.24	0.75	0.86
11	E'	885	850	17.09	16.24	0.75	0.86
12	E"	3268	3137	0.00	80.45	0.75	0.86
12	E"	3268	3137	0.00	80.45	0.75	0.86
13	E"	1233	1184	0.00	12.53	0.75	0.86
13	E"	1233	1184	0.00	12.53	0.75	0.86
14	E"	769	738	0.00	3.49	0.75	0.86
14	E"	769	738	0.00	3.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.000
C2	0.759	-0.438	0.000
C3	-0.759	-0.438	0.000
H4	0.000	1.458	0.914
H5	1.262	-0.729	0.914
H6	-1.262	-0.729	0.914
H7	0.000	1.458	-0.914
H8	1.262	-0.729	-0.914
H9	-1.262	-0.729	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5173	1.5173	1.0835	2.2371	2.2371	1.0835	2.2371	2.2371
C2	1.5173		1.5173	2.2371	1.0835	2.2371	2.2371	1.0835	2.2371
C3	1.5173	1.5173		2.2371	2.2371	1.0835	2.2371	2.2371	1.0835
H4	1.0835	2.2371	2.2371		2.5247	2.5247	1.8284	3.1172	3.1172
H5	2.2371	1.0835	2.2371	2.5247		2.5247	3.1172	1.8284	3.1172
H6	2.2371	2.2371	1.0835	2.5247	2.5247		3.1172	3.1172	1.8284
H7	1.0835	2.2371	2.2371	1.8284	3.1172	3.1172		2.5247	2.5247
H8	2.2371	1.0835	2.2371	3.1172	1.8284	3.1172	2.5247		2.5247
H9	2.2371	2.2371	1.0835	3.1172	3.1172	1.8284	2.5247	2.5247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.699
C1	C2	H8	117.699	C1	C3	C2	60.000
C1	C3	H6	117.699	C1	C3	H9	117.699
C2	C1	C3	60.000	C2	C1	H4	117.699
C2	C1	H7	117.699	C2	C3	H6	117.699
C2	C3	H9	117.699	C3	C1	H4	117.699
C3	C1	H7	117.699	C3	C2	H5	117.699
C3	C2	H8	117.699	H4	C1	H7	115.076
H5	C2	H8	115.076	H6	C3	H9	115.076

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: HSEh1PBE/3-21G*

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	-0.457
2	C	-0.457
3	C	-0.457
4	H	0.228
5	H	0.228
6	H	0.228
7	H	0.228
8	H	0.228
9	H	0.228

<r²>	43.879
(<r²>)^1/2	6.624

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)