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	hartrees
Energy at 0K	-117.873110
Energy at 298.15K	-117.879459
HF Energy	-117.873110
Nuclear repulsion energy	74.819770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3170	3047	0.00
2	A₁'	1523	1464	0.00
3	A₁'	1213	1166	0.00
4	A₁"	1145	1101	0.00
5	A₂'	1129	1085	0.00
6	A₂"	3275	3148	62.18
7	A₂"	863	830	5.80
8	E'	3154	3031	31.80
8	E'	3154	3031	31.80
9	E'	1489	1431	5.88
9	E'	1489	1431	5.88
10	E'	1079	1037	24.21
10	E'	1079	1037	24.21
11	E'	864	830	25.31
11	E'	864	830	25.31
12	E"	3249	3123	0.00
12	E"	3249	3123	0.00
13	E"	1214	1167	0.00
13	E"	1214	1167	0.00
14	E"	758	729	0.00
14	E"	758	729	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.000
C2	0.766	-0.443	0.000
C3	-0.766	-0.443	0.000
H4	0.000	1.476	0.911
H5	1.278	-0.738	0.911
H6	-1.278	-0.738	0.911
H7	0.000	1.476	-0.911
H8	1.278	-0.738	-0.911
H9	-1.278	-0.738	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5329	1.5329	1.0862	2.2580	2.2580	1.0862	2.2580	2.2580
C2	1.5329		1.5329	2.2580	1.0862	2.2580	2.2580	1.0862	2.2580
C3	1.5329	1.5329		2.2580	2.2580	1.0862	2.2580	2.2580	1.0862
H4	1.0862	2.2580	2.2580		2.5564	2.5564	1.8228	3.1397	3.1397
H5	2.2580	1.0862	2.2580	2.5564		2.5564	3.1397	1.8228	3.1397
H6	2.2580	2.2580	1.0862	2.5564	2.5564		3.1397	3.1397	1.8228
H7	1.0862	2.2580	2.2580	1.8228	3.1397	3.1397		2.5564	2.5564
H8	2.2580	1.0862	2.2580	3.1397	1.8228	3.1397	2.5564		2.5564
H9	2.2580	2.2580	1.0862	3.1397	3.1397	1.8228	2.5564	2.5564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.107
C1	C2	H8	118.107	C1	C3	C2	60.000
C1	C3	H6	118.107	C1	C3	H9	118.107
C2	C1	C3	60.000	C2	C1	H4	118.107
C2	C1	H7	118.107	C2	C3	H6	118.107
C2	C3	H9	118.107	C3	C1	H4	118.107
C3	C1	H7	118.107	C3	C2	H5	118.107
C3	C2	H8	118.107	H4	C1	H7	114.086
H5	C2	H8	114.086	H6	C3	H9	114.086

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYPultrafine/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	-0.435
2	C	-0.435
3	C	-0.435
4	H	0.217
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217
9	H	0.217

<r²>	44.414
(<r²>)^1/2	6.664

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)