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	hartrees
Energy at 0K	-117.737368
Energy at 298.15K
HF Energy	-117.737368
Nuclear repulsion energy	75.153094

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'	3075	3075	0.00	367.08	0.02	0.03
2	A₁'	1456	1456	0.00	1.81	0.22	0.36
3	A₁'	1198	1198	0.00	44.79	0.05	0.10
4	A₁"	1100	1100	0.00	0.00	0.75	0.86
5	A₂'	1005	1005	0.00	0.00	0.75	0.86
6	A₂"	3174	3174	30.34	0.00	0.75	0.86
7	A₂"	826	826	0.76	0.00	0.75	0.86
8	E'	3068	3068	25.58	28.94	0.75	0.86
8	E'	3068	3068	25.57	28.99	0.75	0.86
9	E'	1405	1405	1.13	5.22	0.75	0.86
9	E'	1405	1405	1.13	5.21	0.75	0.86
10	E'	983	983	8.85	0.77	0.75	0.86
10	E'	983	983	8.85	0.75	0.75	0.86
11	E'	875	875	18.51	6.20	0.75	0.86
11	E'	875	875	18.51	6.21	0.75	0.86
12	E"	3153	3153	0.00	107.52	0.75	0.86
12	E"	3153	3153	0.00	107.56	0.75	0.86
13	E"	1156	1156	0.00	0.95	0.75	0.86
13	E"	1156	1156	0.00	0.95	0.75	0.86
14	E"	705	705	0.00	0.53	0.75	0.86
14	E"	705	705	0.00	0.53	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	1.469	0.921
H5	1.272	-0.734	0.921
H6	-1.272	-0.734	0.921
H7	0.000	1.469	-0.921
H8	1.272	-0.734	-0.921
H9	-1.272	-0.734	-0.921

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5156	1.5156	1.0961	2.2487	2.2487	1.0961	2.2487	2.2487
C2	1.5156		1.5156	2.2487	1.0961	2.2487	2.2487	1.0961	2.2487
C3	1.5156	1.5156		2.2487	2.2487	1.0961	2.2487	2.2487	1.0961
H4	1.0961	2.2487	2.2487		2.5438	2.5438	1.8427	3.1411	3.1411
H5	2.2487	1.0961	2.2487	2.5438		2.5438	3.1411	1.8427	3.1411
H6	2.2487	2.2487	1.0961	2.5438	2.5438		3.1411	3.1411	1.8427
H7	1.0961	2.2487	2.2487	1.8427	3.1411	3.1411		2.5438	2.5438
H8	2.2487	1.0961	2.2487	3.1411	1.8427	3.1411	2.5438		2.5438
H9	2.2487	2.2487	1.0961	3.1411	3.1411	1.8427	2.5438	2.5438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.973
C1	C2	H8	117.973	C1	C3	C2	60.000
C1	C3	H6	117.973	C1	C3	H9	117.973
C2	C1	C3	60.000	C2	C1	H4	117.973
C2	C1	H7	117.973	C2	C3	H6	117.973
C2	C3	H9	117.973	C3	C1	H4	117.973
C3	C1	H7	117.973	C3	C2	H5	117.973
C3	C2	H8	117.973	H4	C1	H7	114.412
H5	C2	H8	114.412	H6	C3	H9	114.412

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/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	1.674
2	C	1.674
3	C	1.674
4	H	-0.837
5	H	-0.837
6	H	-0.837
7	H	-0.837
8	H	-0.837
9	H	-0.837

<r²>	44.476
(<r²>)^1/2	6.669

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)