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	hartrees
Energy at 0K	-317.603493
Energy at 298.15K
HF Energy	-317.603493
Nuclear repulsion energy	185.486499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3023	3015	45.31	52.59	0.75	0.86
2	A	2973	2966	4.89	243.55	0.01	0.03
3	A	2951	2944	11.00	76.33	0.30	0.46
4	A	1485	1481	0.50	14.59	0.74	0.85
5	A	1433	1430	7.70	8.06	0.74	0.85
6	A	1401	1397	10.22	2.73	0.44	0.62
7	A	1282	1279	0.05	20.88	0.70	0.83
8	A	1211	1208	0.98	10.73	0.72	0.84
9	A	1082	1080	9.72	2.17	0.75	0.86
10	A	942	940	54.41	4.25	0.75	0.86
11	A	837	835	0.28	8.37	0.13	0.23
12	A	520	519	4.06	0.81	0.71	0.83
13	A	238	237	3.54	0.35	0.27	0.43
14	A	86	86	3.65	0.03	0.62	0.76
15	B	3024	3016	41.44	46.72	0.75	0.86
16	B	2988	2981	45.36	79.10	0.75	0.86
17	B	2968	2960	64.23	58.93	0.75	0.86
18	B	1486	1483	3.84	0.01	0.75	0.86
19	B	1371	1368	11.55	2.73	0.75	0.86
20	B	1364	1361	1.33	0.48	0.75	0.86
21	B	1220	1217	5.16	1.63	0.75	0.86
22	B	1089	1086	13.14	0.25	0.75	0.86
23	B	1019	1017	67.70	3.03	0.75	0.86
24	B	924	922	52.72	3.93	0.75	0.86
25	B	758	756	5.38	1.05	0.75	0.86
26	B	404	403	7.23	0.53	0.75	0.86
27	B	180	180	10.27	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.983
C2	0.000	1.276	0.142
C3	0.000	-1.276	0.142
F4	1.192	1.336	-0.628
F5	-1.192	-1.336	-0.628
H6	0.888	-0.005	1.638
H7	-0.888	0.005	1.638
H8	-0.846	1.289	-0.560
H9	-0.028	2.175	0.775
H10	0.846	-1.289	-0.560
H11	0.028	-2.175	0.775

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5277	1.5277	2.4091	2.4091	1.1032	1.1032	2.1812	2.1856	2.1812	2.1856
C2	1.5277		2.5510	1.4207	2.9726	2.1599	2.1535	1.0993	1.1003	2.7903	3.5086
C3	1.5277	2.5510		2.9726	1.4207	2.1535	2.1599	2.7903	3.5086	1.0993	1.1003
F4	2.4091	1.4207	2.9726		3.5813	2.6510	3.3515	2.0394	2.0400	2.6490	3.9568
F5	2.4091	2.9726	1.4207	3.5813		3.3515	2.6510	2.6490	3.9568	2.0394	2.0400
H6	1.1032	2.1599	2.1535	2.6510	3.3515		1.7761	3.0839	2.5180	2.5452	2.4886
H7	1.1032	2.1535	2.1599	3.3515	2.6510	1.7761		2.5452	2.4886	3.0839	2.5180
H8	2.1812	1.0993	2.7903	2.0394	2.6490	3.0839	2.5452		1.7987	3.0836	3.8142
H9	2.1856	1.1003	3.5086	2.0400	3.9568	2.5180	2.4886	1.7987		3.8142	4.3513
H10	2.1812	2.7903	1.0993	2.6490	2.0394	2.5452	3.0839	3.0836	3.8142		1.7987
H11	2.1856	3.5086	1.1003	3.9568	2.0400	2.4886	2.5180	3.8142	4.3513	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.531	C1	C2	H8	111.214
C1	C2	H9	111.501	C1	C3	F5	109.531
C1	C3	H10	111.214	C1	C3	H11	111.501
C2	C1	C3	113.211	C2	C1	H6	109.306
C2	C1	H7	108.809	C3	C1	H6	108.809
C3	C1	H7	109.306	F4	C2	H8	107.365
F4	C2	H9	107.350	F5	C3	H10	107.365
F5	C3	H11	107.350	H6	C1	H7	107.227
H8	C2	H9	109.717	H10	C3	H11	109.717

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: BLYP/6-311G*

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	-0.453
2	C	-0.092
3	C	-0.092
4	F	-0.268
5	F	-0.268
6	H	0.199
7	H	0.199
8	H	0.197
9	H	0.191
10	H	0.197
11	H	0.191

	x	y	z
x	5.187	-0.036	0.000
y	-0.036	5.861	0.000
z	0.000	0.000	5.265

<r²>	132.482
(<r²>)^1/2	11.510

All results from a given calculation for CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)