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	hartrees
Energy at 0K	-117.045228
Energy at 298.15K
HF Energy	-116.954891
Nuclear repulsion energy	75.205164

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'	3201	3201	0.00	195.47	0.05	0.09
2	A₁'	1565	1565	0.00	8.71	0.71	0.83
3	A₁'	1161	1161	0.00	24.67	0.07	0.13
4	A₁"	1191	1191	0.00	0.00	0.73	0.85
5	A₂'	1154	1154	0.00	0.00	0.75	0.86
6	A₂"	3295	3295	22.81	0.00	0.75	0.86
7	A₂"	877	877	0.83	0.00	0.75	0.86
8	E'	3191	3191	16.75	15.07	0.75	0.86
8	E'	3191	3191	16.75	15.07	0.75	0.86
9	E'	1543	1543	2.75	8.99	0.75	0.86
9	E'	1543	1543	2.75	8.99	0.75	0.86
10	E'	1113	1113	21.00	0.13	0.75	0.86
10	E'	1113	1113	21.00	0.13	0.75	0.86
11	E'	855	855	15.54	16.73	0.75	0.86
11	E'	855	855	15.54	16.73	0.75	0.86
12	E"	3272	3272	0.00	79.55	0.75	0.86
12	E"	3272	3272	0.00	79.55	0.75	0.86
13	E"	1247	1247	0.00	13.18	0.75	0.86
13	E"	1247	1247	0.00	13.18	0.75	0.86
14	E"	780	780	0.00	3.58	0.75	0.86
14	E"	780	780	0.00	3.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.000
C2	0.763	-0.440	0.000
C3	-0.763	-0.440	0.000
H4	0.000	1.462	0.912
H5	1.266	-0.731	0.912
H6	-1.266	-0.731	0.912
H7	0.000	1.462	-0.912
H8	1.266	-0.731	-0.912
H9	-1.266	-0.731	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5256	1.5256	1.0814	2.2432	2.2432	1.0814	2.2432	2.2432
C2	1.5256		1.5256	2.2432	1.0814	2.2432	2.2432	1.0814	2.2432
C3	1.5256	1.5256		2.2432	2.2432	1.0814	2.2432	2.2432	1.0814
H4	1.0814	2.2432	2.2432		2.5320	2.5320	1.8240	3.1206	3.1206
H5	2.2432	1.0814	2.2432	2.5320		2.5320	3.1206	1.8240	3.1206
H6	2.2432	2.2432	1.0814	2.5320	2.5320		3.1206	3.1206	1.8240
H7	1.0814	2.2432	2.2432	1.8240	3.1206	3.1206		2.5320	2.5320
H8	2.2432	1.0814	2.2432	3.1206	1.8240	3.1206	2.5320		2.5320
H9	2.2432	2.2432	1.0814	3.1206	3.1206	1.8240	2.5320	2.5320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.732
C1	C2	H8	117.732	C1	C3	C2	60.000
C1	C3	H6	117.732	C1	C3	H9	117.732
C2	C1	C3	60.000	C2	C1	H4	117.732
C2	C1	H7	117.732	C2	C3	H6	117.732
C2	C3	H9	117.732	C3	C1	H4	117.732
C3	C1	H7	117.732	C3	C2	H5	117.732
C3	C2	H8	117.732	H4	C1	H7	114.997
H5	C2	H8	114.997	H6	C3	H9	114.997

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B2PLYP/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	-0.405
2	C	-0.405
3	C	-0.405
4	H	0.203
5	H	0.203
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.203

<r²>	44.246
(<r²>)^1/2	6.652

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)