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	hartrees
Energy at 0K	-117.847944
Energy at 298.15K	-117.854333
HF Energy	-117.847944
Nuclear repulsion energy	75.148692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3208	3047	0.00
2	A₁'	1541	1464	0.00
3	A₁'	1241	1179	0.00
4	A₁"	1158	1100	0.00
5	A₂'	1143	1086	0.00
6	A₂"	3315	3149	54.86
7	A₂"	873	829	5.57
8	E'	3191	3031	29.70
8	E'	3191	3031	29.70
9	E'	1501	1426	7.33
9	E'	1501	1426	7.33
10	E'	1093	1038	22.84
10	E'	1093	1038	22.84
11	E'	896	851	28.07
11	E'	896	851	28.07
12	E"	3290	3126	0.00
12	E"	3290	3126	0.00
13	E"	1227	1165	0.00
13	E"	1227	1165	0.00
14	E"	768	729	0.00
14	E"	768	729	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	1.470	0.909
H5	1.273	-0.735	0.909
H6	-1.273	-0.735	0.909
H7	0.000	1.470	-0.909
H8	1.273	-0.735	-0.909
H9	-1.273	-0.735	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5243	1.5243	1.0839	2.2485	2.2485	1.0839	2.2485	2.2485
C2	1.5243		1.5243	2.2485	1.0839	2.2485	2.2485	1.0839	2.2485
C3	1.5243	1.5243		2.2485	2.2485	1.0839	2.2485	2.2485	1.0839
H4	1.0839	2.2485	2.2485		2.5461	2.5461	1.8185	3.1288	3.1288
H5	2.2485	1.0839	2.2485	2.5461		2.5461	3.1288	1.8185	3.1288
H6	2.2485	2.2485	1.0839	2.5461	2.5461		3.1288	3.1288	1.8185
H7	1.0839	2.2485	2.2485	1.8185	3.1288	3.1288		2.5461	2.5461
H8	2.2485	1.0839	2.2485	3.1288	1.8185	3.1288	2.5461		2.5461
H9	2.2485	2.2485	1.0839	3.1288	3.1288	1.8185	2.5461	2.5461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.122
C1	C2	H8	118.122	C1	C3	C2	60.000
C1	C3	H6	118.122	C1	C3	H9	118.122
C2	C1	C3	60.000	C2	C1	H4	118.122
C2	C1	H7	118.122	C2	C3	H6	118.122
C2	C3	H9	118.122	C3	C1	H4	118.122
C3	C1	H7	118.122	C3	C2	H5	118.122
C3	C2	H8	118.122	H4	C1	H7	114.052
H5	C2	H8	114.051	H6	C3	H9	114.051

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: mPW1PW91/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	-0.455
2	C	-0.455
3	C	-0.455
4	H	0.228
5	H	0.228
6	H	0.228
7	H	0.228
8	H	0.228
9	H	0.228

<r²>	44.090
(<r²>)^1/2	6.640

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: mPW1PW91/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)