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	hartrees
Energy at 0K	-117.873110
Energy at 298.15K
HF Energy	-117.873110
Nuclear repulsion energy	74.822339

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'	3170	3047	0.00	261.94	0.03	0.06
2	A₁'	1523	1464	0.00	5.87	0.42	0.59
3	A₁'	1214	1167	0.00	38.27	0.07	0.13
4	A₁"	1145	1101	0.00	0.00	0.75	0.86
5	A₂'	1129	1085	0.00	0.00	0.75	0.86
6	A₂"	3276	3148	62.17	0.00	0.75	0.86
7	A₂"	863	830	5.80	0.00	0.75	0.86
8	E'	3154	3031	31.80	20.04	0.75	0.86
8	E'	3154	3031	31.80	20.04	0.75	0.86
9	E'	1489	1431	5.89	5.16	0.75	0.86
9	E'	1489	1431	5.89	5.16	0.75	0.86
10	E'	1079	1037	24.21	1.05	0.75	0.86
10	E'	1079	1037	24.21	1.05	0.75	0.86
11	E'	864	830	25.31	19.34	0.75	0.86
11	E'	864	830	25.31	19.34	0.75	0.86
12	E"	3249	3123	0.00	74.70	0.75	0.86
12	E"	3249	3123	0.00	74.70	0.75	0.86
13	E"	1214	1167	0.00	7.38	0.75	0.86
13	E"	1214	1167	0.00	7.38	0.75	0.86
14	E"	758	729	0.00	1.39	0.75	0.86
14	E"	758	729	0.00	1.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.000
C2	0.766	-0.442	0.000
C3	-0.766	-0.442	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		1.5328	1.5328	1.0862	2.2579	2.2579	1.0862	2.2579	2.2579
C2	1.5328		1.5328	2.2579	1.0862	2.2579	2.2579	1.0862	2.2579
C3	1.5328	1.5328		2.2579	2.2579	1.0862	2.2579	2.2579	1.0862
H4	1.0862	2.2579	2.2579		2.5562	2.5562	1.8228	3.1396	3.1396
H5	2.2579	1.0862	2.2579	2.5562		2.5562	3.1396	1.8228	3.1396
H6	2.2579	2.2579	1.0862	2.5562	2.5562		3.1396	3.1396	1.8228
H7	1.0862	2.2579	2.2579	1.8228	3.1396	3.1396		2.5562	2.5562
H8	2.2579	1.0862	2.2579	3.1396	1.8228	3.1396	2.5562		2.5562
H9	2.2579	2.2579	1.0862	3.1396	3.1396	1.8228	2.5562	2.5562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.105
C1	C2	H8	118.105	C1	C3	C2	60.000
C1	C3	H6	118.105	C1	C3	H9	118.105
C2	C1	C3	60.000	C2	C1	H4	118.105
C2	C1	H7	118.105	C2	C3	H6	118.105
C2	C3	H9	118.105	C3	C1	H4	118.105
C3	C1	H7	118.105	C3	C2	H5	118.105
C3	C2	H8	118.105	H4	C1	H7	114.091
H5	C2	H8	114.091	H6	C3	H9	114.091

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/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	0.218
5	H	0.218
6	H	0.218
7	H	0.218
8	H	0.218
9	H	0.218

<r²>	44.412
(<r²>)^1/2	6.664

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)