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	hartrees
Energy at 0K	-317.369502
Energy at 298.15K
HF Energy	-317.369502
Nuclear repulsion energy	186.250898

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	3022	2997	27.03	46.87	0.67	0.80
2	A	2973	2949	5.02	322.67	0.01	0.02
3	A	2962	2937	3.29	56.75	0.36	0.53
4	A	1456	1444	0.44	8.76	0.72	0.84
5	A	1399	1387	9.06	4.22	0.75	0.86
6	A	1371	1359	6.53	1.05	0.13	0.22
7	A	1265	1255	0.81	10.99	0.63	0.77
8	A	1196	1186	0.38	4.23	0.61	0.76
9	A	1081	1072	16.72	1.27	0.74	0.85
10	A	961	953	52.63	4.36	0.66	0.80
11	A	851	844	0.14	9.66	0.07	0.13
12	A	515	510	2.66	0.62	0.67	0.80
13	A	235	233	4.06	0.38	0.18	0.31
14	A	82	81	3.72	0.12	0.72	0.84
15	B	3024	2999	23.48	27.92	0.75	0.86
16	B	3005	2980	17.88	91.50	0.75	0.86
17	B	2968	2944	56.75	35.65	0.75	0.86
18	B	1454	1442	6.25	0.17	0.75	0.86
19	B	1349	1338	8.46	0.42	0.75	0.86
20	B	1335	1324	0.93	0.37	0.75	0.86
21	B	1210	1200	5.27	0.73	0.75	0.86
22	B	1082	1073	9.25	0.59	0.75	0.86
23	B	1034	1025	106.55	2.69	0.75	0.86
24	B	926	918	37.98	2.88	0.75	0.86
25	B	752	746	2.02	0.72	0.75	0.86
26	B	401	398	7.53	0.32	0.75	0.86
27	B	168	167	9.00	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.962
C2	0.000	1.269	0.130
C3	0.000	-1.269	0.130
F4	1.195	1.359	-0.606
F5	-1.195	-1.359	-0.606
H6	0.886	-0.008	1.617
H7	-0.886	0.008	1.617
H8	-0.830	1.277	-0.592
H9	-0.061	2.165	0.766
H10	0.830	-1.277	-0.592
H11	0.061	-2.165	0.766

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5174	1.5174	2.3949	2.3949	1.1019	1.1019	2.1762	2.1745	2.1762	2.1745
C2	1.5174		2.5374	1.4068	2.9789	2.1510	2.1416	1.1001	1.1003	2.7731	3.4923
C3	1.5174	2.5374		2.9789	1.4068	2.1416	2.1510	2.7731	3.4923	1.1001	1.1003
F4	2.3949	1.4068	2.9789		3.6191	2.6281	3.3319	2.0268	2.0273	2.6607	3.9476
F5	2.3949	2.9789	1.4068	3.6191		3.3319	2.6281	2.6607	3.9476	2.0268	2.0273
H6	1.1019	2.1510	2.1416	2.6281	3.3319		1.7728	3.0784	2.5185	2.5483	2.4614
H7	1.1019	2.1416	2.1510	3.3319	2.6281	1.7728		2.5483	2.4614	3.0784	2.5185
H8	2.1762	1.1001	2.7731	2.0268	2.6607	3.0784	2.5483		1.7954	3.0457	3.8054
H9	2.1745	1.1003	3.4923	2.0273	3.9476	2.5185	2.4614	1.7954		3.8054	4.3312
H10	2.1762	2.7731	1.1001	2.6607	2.0268	2.5483	3.0784	3.0457	3.8054		1.7954
H11	2.1745	3.4923	1.1003	3.9476	2.0273	2.4614	2.5185	3.8054	4.3312	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.915	C1	C2	H8	111.489
C1	C2	H9	111.344	C1	C3	F5	109.915
C1	C3	H10	111.489	C1	C3	H11	111.344
C2	C1	C3	113.456	C2	C1	H6	109.386
C2	C1	H7	108.657	C3	C1	H6	108.657
C3	C1	H7	109.386	F4	C2	H8	107.270
F4	C2	H9	107.292	F5	C3	H10	107.270
F5	C3	H11	107.292	H6	C1	H7	107.106
H8	C2	H9	109.360	H10	C3	H11	109.360

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.207
2	C	0.139
3	C	0.139
4	F	-0.419
5	F	-0.419
6	H	0.133
7	H	0.133
8	H	0.135
9	H	0.115
10	H	0.135
11	H	0.115

	x	y	z
x	6.104	0.077	0.000
y	0.077	6.821	0.000
z	0.000	0.000	6.110

<r²>	132.599
(<r²>)^1/2	11.515

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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