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	hartrees
Energy at 0K	-117.736632
Energy at 298.15K
HF Energy	-117.736632
Nuclear repulsion energy	75.124362

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'	3078	3059	0.00	358.13	0.02	0.03
2	A₁'	1458	1449	0.00	1.71	0.20	0.33
3	A₁'	1199	1192	0.00	43.76	0.06	0.11
4	A₁"	1101	1094	0.00	0.00	0.75	0.86
5	A₂'	1008	1002	0.00	0.00	0.75	0.86
6	A₂"	3175	3155	29.87	0.00	0.75	0.86
7	A₂"	829	824	0.77	0.00	0.75	0.86
8	E'	3070	3052	24.38	28.27	0.75	0.86
8	E'	3070	3052	24.38	28.31	0.75	0.86
9	E'	1407	1398	1.20	5.31	0.75	0.86
9	E'	1407	1398	1.20	5.33	0.75	0.86
10	E'	992	986	9.00	0.94	0.75	0.86
10	E'	992	986	9.00	0.95	0.75	0.86
11	E'	875	869	18.03	7.29	0.75	0.86
11	E'	875	869	18.03	7.30	0.75	0.86
12	E"	3154	3135	0.00	105.78	0.75	0.86
12	E"	3154	3135	0.00	105.79	0.75	0.86
13	E"	1156	1148	0.00	1.02	0.75	0.86
13	E"	1156	1148	0.00	1.02	0.75	0.86
14	E"	708	703	0.00	0.47	0.75	0.86
14	E"	708	703	0.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.000
C2	0.758	-0.438	0.000
C3	-0.758	-0.438	0.000
H4	0.000	1.470	0.921
H5	1.273	-0.735	0.921
H6	-1.273	-0.735	0.921
H7	0.000	1.470	-0.921
H8	1.273	-0.735	-0.921
H9	-1.273	-0.735	-0.921

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5158	1.5158	1.0968	2.2500	2.2500	1.0968	2.2500	2.2500
C2	1.5158		1.5158	2.2500	1.0968	2.2500	2.2500	1.0968	2.2500
C3	1.5158	1.5158		2.2500	2.2500	1.0968	2.2500	2.2500	1.0968
H4	1.0968	2.2500	2.2500		2.5462	2.5462	1.8429	3.1432	3.1432
H5	2.2500	1.0968	2.2500	2.5462		2.5462	3.1432	1.8429	3.1432
H6	2.2500	2.2500	1.0968	2.5462	2.5462		3.1432	3.1432	1.8429
H7	1.0968	2.2500	2.2500	1.8429	3.1432	3.1432		2.5462	2.5462
H8	2.2500	1.0968	2.2500	3.1432	1.8429	3.1432	2.5462		2.5462
H9	2.2500	2.2500	1.0968	3.1432	3.1432	1.8429	2.5462	2.5462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.017
C1	C2	H8	118.017	C1	C3	C2	60.000
C1	C3	H6	118.017	C1	C3	H9	118.017
C2	C1	C3	60.000	C2	C1	H4	118.017
C2	C1	H7	118.017	C2	C3	H6	118.017
C2	C3	H9	118.017	C3	C1	H4	118.017
C3	C1	H7	118.017	C3	C2	H5	118.017
C3	C2	H8	118.017	H4	C1	H7	114.306
H5	C2	H8	114.306	H6	C3	H9	114.306

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBE/aug-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	1.075
2	C	1.075
3	C	1.075
4	H	-0.537
5	H	-0.537
6	H	-0.537
7	H	-0.537
8	H	-0.537
9	H	-0.537

<r²>	44.508
(<r²>)^1/2	6.671

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)