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	hartrees
Energy at 0K	-117.942676
Energy at 298.15K
HF Energy	-117.942676
Nuclear repulsion energy	75.887356

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'	3134	3029	0.00	300.95	0.03	0.06
2	A₁'	1521	1470	0.00	1.76	0.75	0.86
3	A₁'	1213	1172	0.00	36.55	0.07	0.12
4	A₁"	1156	1117	0.00	0.00	0.75	0.86
5	A₂'	1097	1060	0.00	0.00	0.75	0.86
6	A₂"	3221	3113	33.41	0.00	0.75	0.86
7	A₂"	863	834	0.56	0.00	0.75	0.86
8	E'	3127	3022	27.41	23.34	0.75	0.86
8	E'	3127	3022	27.41	23.34	0.75	0.86
9	E'	1478	1428	0.84	6.65	0.75	0.86
9	E'	1478	1428	0.84	6.65	0.75	0.86
10	E'	1056	1021	9.53	0.64	0.75	0.86
10	E'	1056	1021	9.53	0.64	0.75	0.86
11	E'	882	852	18.60	11.58	0.75	0.86
11	E'	882	852	18.60	11.58	0.75	0.86
12	E"	3199	3092	0.00	101.40	0.75	0.86
12	E"	3199	3092	0.00	101.40	0.75	0.86
13	E"	1215	1174	0.00	3.68	0.75	0.86
13	E"	1215	1174	0.00	3.68	0.75	0.86
14	E"	745	720	0.00	1.07	0.75	0.86
14	E"	745	720	0.00	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.868	0.000
C2	0.752	-0.434	0.000
C3	-0.752	-0.434	0.000
H4	0.000	1.455	0.908
H5	1.260	-0.728	0.908
H6	-1.260	-0.728	0.908
H7	0.000	1.455	-0.908
H8	1.260	-0.728	-0.908
H9	-1.260	-0.728	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5041	1.5041	1.0808	2.2271	2.2271	1.0808	2.2271	2.2271
C2	1.5041		1.5041	2.2271	1.0808	2.2271	2.2271	1.0808	2.2271
C3	1.5041	1.5041		2.2271	2.2271	1.0808	2.2271	2.2271	1.0808
H4	1.0808	2.2271	2.2271		2.5209	2.5209	1.8150	3.1063	3.1063
H5	2.2271	1.0808	2.2271	2.5209		2.5209	3.1063	1.8150	3.1063
H6	2.2271	2.2271	1.0808	2.5209	2.5209		3.1063	3.1063	1.8150
H7	1.0808	2.2271	2.2271	1.8150	3.1063	3.1063		2.5209	2.5209
H8	2.2271	1.0808	2.2271	3.1063	1.8150	3.1063	2.5209		2.5209
H9	2.2271	2.2271	1.0808	3.1063	3.1063	1.8150	2.5209	2.5209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.059
C1	C2	H8	118.059	C1	C3	C2	60.000
C1	C3	H6	118.059	C1	C3	H9	118.059
C2	C1	C3	60.000	C2	C1	H4	118.059
C2	C1	H7	118.059	C2	C3	H6	118.059
C2	C3	H9	118.059	C3	C1	H4	118.059
C3	C1	H7	118.059	C3	C2	H5	118.059
C3	C2	H8	118.059	H4	C1	H7	114.203
H5	C2	H8	114.203	H6	C3	H9	114.203

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/cc-pVTZ

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	-0.209
2	C	-0.209
3	C	-0.209
4	H	0.104
5	H	0.104
6	H	0.104
7	H	0.104
8	H	0.104
9	H	0.104

<r²>	43.775
(<r²>)^1/2	6.616

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)