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	hartrees
Energy at 0K	-317.339479
Energy at 298.15K
HF Energy	-317.339479
Nuclear repulsion energy	186.632258

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	3030	3003	36.33	56.92	0.68	0.81
2	A	2978	2951	3.66	287.82	0.00	0.01
3	A	2969	2942	5.12	47.67	0.62	0.77
4	A	1455	1442	0.85	13.95	0.73	0.84
5	A	1400	1387	9.96	7.62	0.72	0.84
6	A	1384	1371	7.45	2.25	0.41	0.58
7	A	1269	1258	0.30	19.92	0.71	0.83
8	A	1202	1191	0.67	8.67	0.70	0.82
9	A	1083	1073	16.75	1.97	0.75	0.86
10	A	968	959	47.32	4.32	0.75	0.86
11	A	858	850	0.10	7.80	0.13	0.23
12	A	517	512	3.62	0.70	0.70	0.82
13	A	236	233	3.39	0.32	0.27	0.43
14	A	88	87	3.35	0.03	0.59	0.74
15	B	3033	3005	33.14	27.33	0.75	0.86
16	B	3014	2986	20.24	106.05	0.75	0.86
17	B	2973	2946	67.70	44.07	0.75	0.86
18	B	1457	1444	5.21	0.01	0.75	0.86
19	B	1360	1347	8.76	1.84	0.75	0.86
20	B	1342	1330	3.18	0.79	0.75	0.86
21	B	1215	1204	6.35	1.49	0.75	0.86
22	B	1089	1079	10.99	0.45	0.75	0.86
23	B	1042	1033	91.37	3.01	0.75	0.86
24	B	933	925	33.20	3.51	0.75	0.86
25	B	755	748	2.63	0.68	0.75	0.86
26	B	405	401	6.94	0.47	0.75	0.86
27	B	178	176	9.91	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.978
C2	0.000	1.264	0.136
C3	0.000	-1.264	0.136
F4	1.187	1.326	-0.620
F5	-1.187	-1.326	-0.620
H6	0.889	-0.005	1.632
H7	-0.889	0.005	1.632
H8	-0.846	1.261	-0.570
H9	-0.046	2.168	0.765
H10	0.846	-1.261	-0.570
H11	0.046	-2.168	0.765

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5194	1.5194	2.3918	2.3918	1.1036	1.1036	2.1685	2.1789	2.1685	2.1789
C2	1.5194		2.5289	1.4086	2.9480	2.1540	2.1483	1.1018	1.1020	2.7551	3.4900
C3	1.5194	2.5289		2.9480	1.4086	2.1483	2.1540	2.7551	3.4900	1.1018	1.1020
F4	2.3918	1.4086	2.9480		3.5597	2.6321	3.3356	2.0351	2.0364	2.6096	3.9279
F5	2.3918	2.9480	1.4086	3.5597		3.3356	2.6321	2.6096	3.9279	2.0351	2.0364
H6	1.1036	2.1540	2.1483	2.6321	3.3356		1.7788	3.0758	2.5193	2.5350	2.4783
H7	1.1036	2.1483	2.1540	3.3356	2.6321	1.7788		2.5350	2.4783	3.0758	2.5193
H8	2.1685	1.1018	2.7551	2.0351	2.6096	3.0758	2.5350		1.8016	3.0367	3.7860
H9	2.1789	1.1020	3.4900	2.0364	3.9279	2.5193	2.4783	1.8016		3.7860	4.3370
H10	2.1685	2.7551	1.1018	2.6096	2.0351	2.5350	3.0758	3.0367	3.7860		1.8016
H11	2.1789	3.4900	1.1020	3.9279	2.0364	2.4783	2.5193	3.7860	4.3370	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.491	C1	C2	H8	110.631
C1	C2	H9	111.454	C1	C3	F5	109.491
C1	C3	H10	110.631	C1	C3	H11	111.454
C2	C1	C3	112.656	C2	C1	H6	109.388
C2	C1	H7	108.942	C3	C1	H6	108.942
C3	C1	H7	109.388	F4	C2	H8	107.692
F4	C2	H9	107.784	F5	C3	H10	107.692
F5	C3	H11	107.784	H6	C1	H7	107.387
H8	C2	H9	109.672	H10	C3	H11	109.672

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

using model chemistry: PBEPBE/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	-0.337
2	C	0.050
3	C	0.050
4	F	-0.258
5	F	-0.258
6	H	0.134
7	H	0.134
8	H	0.125
9	H	0.118
10	H	0.125
11	H	0.118

<r²>	130.743
(<r²>)^1/2	11.434

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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