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	hartrees
Energy at 0K	-117.725468
Energy at 298.15K	-117.731854
HF Energy	-117.725468
Nuclear repulsion energy	75.127893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3203	3203	0.00
2	A₁'	1536	1536	0.00
3	A₁'	1243	1243	0.00
4	A₁"	1155	1155	0.00
5	A₂'	1140	1140	0.00
6	A₂"	3310	3310	50.70
7	A₂"	871	871	5.83
8	E'	3186	3186	27.69
8	E'	3186	3186	27.69
9	E'	1495	1495	7.91
9	E'	1495	1495	7.91
10	E'	1090	1090	23.30
10	E'	1090	1090	23.31
11	E'	899	899	28.24
11	E'	899	899	28.23
12	E"	3286	3286	0.00
12	E"	3286	3286	0.00
13	E"	1223	1223	0.00
13	E"	1223	1223	0.00
14	E"	765	765	0.00
14	E"	765	765	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.000
C2	0.762	-0.440	0.000
C3	-0.762	-0.440	0.000
H4	0.000	1.471	0.910
H5	1.274	-0.735	0.910
H6	-1.274	-0.735	0.910
H7	0.000	1.471	-0.910
H8	1.274	-0.735	-0.910
H9	-1.274	-0.735	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5240	1.5240	1.0852	2.2493	2.2493	1.0852	2.2493	2.2493
C2	1.5240		1.5240	2.2493	1.0852	2.2493	2.2493	1.0852	2.2493
C3	1.5240	1.5240		2.2493	2.2493	1.0852	2.2493	2.2493	1.0852
H4	1.0852	2.2493	2.2493		2.5471	2.5471	1.8207	3.1309	3.1309
H5	2.2493	1.0852	2.2493	2.5471		2.5471	3.1309	1.8207	3.1309
H6	2.2493	2.2493	1.0852	2.5471	2.5471		3.1309	3.1309	1.8207
H7	1.0852	2.2493	2.2493	1.8207	3.1309	3.1309		2.5471	2.5471
H8	2.2493	1.0852	2.2493	3.1309	1.8207	3.1309	2.5471		2.5471
H9	2.2493	2.2493	1.0852	3.1309	3.1309	1.8207	2.5471	2.5471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.126
C1	C2	H8	118.126	C1	C3	C2	60.000
C1	C3	H6	118.126	C1	C3	H9	118.126
C2	C1	C3	60.000	C2	C1	H4	118.126
C2	C1	H7	118.126	C2	C3	H6	118.126
C2	C3	H9	118.126	C3	C1	H4	118.126
C3	C1	H7	118.126	C3	C2	H5	118.126
C3	C2	H8	118.126	H4	C1	H7	114.041
H5	C2	H8	114.041	H6	C3	H9	114.041

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBE1PBE/LANL2DZ

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	-0.462
2	C	-0.462
3	C	-0.462
4	H	0.231
5	H	0.231
6	H	0.231
7	H	0.231
8	H	0.231
9	H	0.231

<r²>	44.148
(<r²>)^1/2	6.644

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBE1PBE/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)