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	hartrees
Energy at 0K	-317.465040
Energy at 298.15K
HF Energy	-317.186303
Nuclear repulsion energy	187.375185

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	3149	3005	27.38	45.81	0.74	0.85
2	A	3092	2951	3.49	242.65	0.01	0.03
3	A	3067	2927	7.26	85.86	0.17	0.29
4	A	1534	1464	0.57	11.56	0.73	0.84
5	A	1473	1406	9.57	6.19	0.73	0.84
6	A	1458	1391	8.35	1.77	0.39	0.56
7	A	1329	1269	0.39	18.87	0.70	0.82
8	A	1260	1202	0.99	7.40	0.65	0.79
9	A	1133	1082	15.65	2.01	0.74	0.85
10	A	1001	955	54.23	4.82	0.72	0.84
11	A	878	838	0.46	9.53	0.10	0.18
12	A	542	517	4.11	0.72	0.72	0.83
13	A	246	235	4.26	0.39	0.21	0.34
14	A	85	81	4.58	0.05	0.72	0.84
15	B	3149	3005	23.52	42.32	0.75	0.86
16	B	3114	2972	27.34	65.08	0.75	0.86
17	B	3089	2948	51.52	46.81	0.75	0.86
18	B	1534	1464	4.10	0.03	0.75	0.86
19	B	1434	1368	12.77	0.85	0.75	0.86
20	B	1414	1349	3.66	1.05	0.75	0.86
21	B	1276	1218	5.35	1.18	0.75	0.86
22	B	1135	1083	12.16	0.73	0.75	0.86
23	B	1082	1032	97.42	3.43	0.75	0.86
24	B	968	923	44.13	3.45	0.75	0.86
25	B	790	754	4.54	1.14	0.75	0.86
26	B	421	401	8.67	0.48	0.75	0.86
27	B	184	175	10.90	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.968
C2	0.000	1.264	0.136
C3	0.000	-1.264	0.136
F4	1.181	1.334	-0.615
F5	-1.181	-1.334	-0.615
H6	0.881	-0.008	1.614
H7	-0.881	0.008	1.614
H8	-0.833	1.279	-0.565
H9	-0.036	2.151	0.767
H10	0.833	-1.279	-0.565
H11	0.036	-2.151	0.767

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5131	1.5131	2.3836	2.3836	1.0925	1.0925	2.1634	2.1611	2.1634	2.1611
C2	1.5131		2.5277	1.4018	2.9509	2.1392	2.1303	1.0891	1.0897	2.7660	3.4733
C3	1.5131	2.5277		2.9509	1.4018	2.1303	2.1392	2.7660	3.4733	1.0891	1.0897
F4	2.3836	1.4018	2.9509		3.5633	2.6185	3.3139	2.0158	2.0157	2.6360	3.9203
F5	2.3836	2.9509	1.4018	3.5633		3.3139	2.6185	2.6360	3.9203	2.0158	2.0157
H6	1.0925	2.1392	2.1303	2.6185	3.3139		1.7630	3.0563	2.4939	2.5229	2.4549
H7	1.0925	2.1303	2.1392	3.3139	2.6185	1.7630		2.5229	2.4549	3.0563	2.4939
H8	2.1634	1.0891	2.7660	2.0158	2.6360	3.0563	2.5229		1.7809	3.0524	3.7812
H9	2.1611	1.0897	3.4733	2.0157	3.9203	2.4939	2.4549	1.7809		3.7812	4.3034
H10	2.1634	2.7660	1.0891	2.6360	2.0158	2.5229	3.0563	3.0524	3.7812		1.7809
H11	2.1611	3.4733	1.0897	3.9203	2.0157	2.4549	2.4939	3.7812	4.3034	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.655	C1	C2	H8	111.438
C1	C2	H9	111.216	C1	C3	F5	109.655
C1	C3	H10	111.438	C1	C3	H11	111.216
C2	C1	C3	113.289	C2	C1	H6	109.304
C2	C1	H7	108.606	C3	C1	H6	108.606
C3	C1	H7	109.304	F4	C2	H8	107.382
F4	C2	H9	107.340	F5	C3	H10	107.382
F5	C3	H11	107.340	H6	C1	H7	107.577
H8	C2	H9	109.651	H10	C3	H11	109.651

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

using model chemistry: B2PLYP/TZVP

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	-0.205
2	C	0.022
3	C	0.022
4	F	-0.263
5	F	-0.263
6	H	0.115
7	H	0.115
8	H	0.118
9	H	0.111
10	H	0.118
11	H	0.111

	x	y	z
x	5.294	0.004	0.000
y	0.004	5.797	0.000
z	0.000	0.000	5.299

<r²>	130.716
(<r²>)^1/2	11.433

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

using model chemistry: B2PLYP/TZVP

States and conformations

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