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	hartrees
Energy at 0K	-117.908646
Energy at 298.15K
HF Energy	-117.908646
Nuclear repulsion energy	75.447498

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'	3137	3137	0.00	349.92	0.02	0.04
2	A₁'	1507	1507	0.00	2.26	0.17	0.29
3	A₁'	1213	1213	0.00	47.67	0.06	0.12
4	A₁"	1137	1137	0.00	0.00	0.75	0.86
5	A₂'	1054	1054	0.00	0.00	0.75	0.86
6	A₂"	3232	3232	33.83	0.00	0.75	0.86
7	A₂"	850	850	0.52	0.00	0.75	0.86
8	E'	3128	3128	26.30	26.53	0.75	0.86
8	E'	3128	3128	26.30	26.49	0.75	0.86
9	E'	1457	1457	0.95	4.57	0.75	0.86
9	E'	1457	1457	0.95	4.57	0.75	0.86
10	E'	1024	1024	8.42	1.08	0.75	0.86
10	E'	1024	1024	8.42	1.07	0.75	0.86
11	E'	878	878	19.31	7.66	0.75	0.86
11	E'	878	878	19.31	7.66	0.75	0.86
12	E"	3211	3211	0.00	101.49	0.75	0.86
12	E"	3211	3211	0.00	101.46	0.75	0.86
13	E"	1197	1197	0.00	1.07	0.75	0.86
13	E"	1197	1197	0.00	1.08	0.75	0.86
14	E"	729	729	0.00	0.62	0.75	0.86
14	E"	729	729	0.00	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.000
C2	0.756	-0.436	0.000
C3	-0.756	-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		1.5120	1.5120	1.0886	2.2395	2.2395	1.0886	2.2395	2.2395
C2	1.5120		1.5120	2.2395	1.0886	2.2395	2.2395	1.0886	2.2395
C3	1.5120	1.5120		2.2395	2.2395	1.0886	2.2395	2.2395	1.0886
H4	1.0886	2.2395	2.2395		2.5332	2.5332	1.8303	3.1252	3.1252
H5	2.2395	1.0886	2.2395	2.5332		2.5332	3.1252	1.8303	3.1252
H6	2.2395	2.2395	1.0886	2.5332	2.5332		3.1252	3.1252	1.8303
H7	1.0886	2.2395	2.2395	1.8303	3.1252	3.1252		2.5332	2.5332
H8	2.2395	1.0886	2.2395	3.1252	1.8303	3.1252	2.5332		2.5332
H9	2.2395	2.2395	1.0886	3.1252	3.1252	1.8303	2.5332	2.5332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.970
C1	C2	H8	117.970	C1	C3	C2	60.000
C1	C3	H6	117.970	C1	C3	H9	117.970
C2	C1	C3	60.000	C2	C1	H4	117.970
C2	C1	H7	117.970	C2	C3	H6	117.970
C2	C3	H9	117.970	C3	C1	H4	117.970
C3	C1	H7	117.970	C3	C2	H5	117.970
C3	C2	H8	117.970	H4	C1	H7	114.419
H5	C2	H8	114.419	H6	C3	H9	114.419

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/daug-cc-pVDZ

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	1.912
2	C	1.912
3	C	1.912
4	H	-0.956
5	H	-0.956
6	H	-0.956
7	H	-0.956
8	H	-0.956
9	H	-0.956

<r²>	44.233
(<r²>)^1/2	6.651

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)