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	hartrees
Energy at 0K	-317.605394
Energy at 298.15K
HF Energy	-317.605394
Nuclear repulsion energy	188.022233

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	3130	2994	34.19	52.08	0.71	0.83
2	A	3072	2939	2.87	244.13	0.01	0.01
3	A	3056	2923	7.88	58.19	0.36	0.52
4	A	1518	1452	0.74	12.46	0.74	0.85
5	A	1463	1399	12.68	7.16	0.66	0.80
6	A	1447	1384	6.21	1.99	0.34	0.51
7	A	1325	1267	0.68	19.31	0.71	0.83
8	A	1255	1200	0.80	7.53	0.68	0.81
9	A	1132	1083	22.29	1.95	0.73	0.84
10	A	1017	973	48.00	4.20	0.75	0.86
11	A	885	847	0.06	8.96	0.12	0.22
12	A	541	517	4.18	0.64	0.70	0.82
13	A	247	236	3.90	0.29	0.25	0.40
14	A	88	84	4.08	0.02	0.68	0.81
15	B	3130	2994	31.35	35.38	0.75	0.86
16	B	3106	2971	22.45	84.59	0.75	0.86
17	B	3068	2935	64.90	43.01	0.75	0.86
18	B	1521	1455	5.08	0.00	0.75	0.86
19	B	1430	1368	11.78	0.77	0.75	0.86
20	B	1400	1339	3.51	0.77	0.75	0.86
21	B	1272	1217	7.33	0.98	0.75	0.86
22	B	1132	1083	15.46	0.73	0.75	0.86
23	B	1098	1050	105.31	3.55	0.75	0.86
24	B	975	933	30.23	3.01	0.75	0.86
25	B	790	756	3.19	0.82	0.75	0.86
26	B	423	405	8.02	0.43	0.75	0.86
27	B	187	179	10.92	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.973
C2	0.000	1.260	0.134
C3	0.000	-1.260	0.134
F4	1.172	1.320	-0.616
F5	-1.172	-1.320	-0.616
H6	0.883	-0.005	1.619
H7	-0.883	0.005	1.619
H8	-0.841	1.264	-0.563
H9	-0.040	2.154	0.762
H10	0.841	-1.264	-0.563
H11	0.040	-2.154	0.762

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5140	1.5140	2.3744	2.3744	1.0948	1.0948	2.1595	2.1647	2.1595	2.1647
C2	1.5140		2.5208	1.3922	2.9312	2.1421	2.1360	1.0924	1.0927	2.7502	3.4718
C3	1.5140	2.5208		2.9312	1.3922	2.1360	2.1421	2.7502	3.4718	1.0924	1.0927
F4	2.3744	1.3922	2.9312		3.5298	2.6142	3.3086	2.0141	2.0150	2.6050	3.9045
F5	2.3744	2.9312	1.3922	3.5298		3.3086	2.6142	2.6050	3.9045	2.0141	2.0150
H6	1.0948	2.1421	2.1360	2.6142	3.3086		1.7668	3.0573	2.5000	2.5199	2.4627
H7	1.0948	2.1360	2.1421	3.3086	2.6142	1.7668		2.5199	2.4627	3.0573	2.5000
H8	2.1595	1.0924	2.7502	2.0141	2.6050	3.0573	2.5199		1.7861	3.0356	3.7697
H9	2.1647	1.0927	3.4718	2.0150	3.9045	2.5000	2.4627	1.7861		3.7697	4.3087
H10	2.1595	2.7502	1.0924	2.6050	2.0141	2.5199	3.0573	3.0356	3.7697		1.7861
H11	2.1647	3.4718	1.0927	3.9045	2.0150	2.4627	2.5000	3.7697	4.3087	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.500	C1	C2	H8	110.860
C1	C2	H9	111.261	C1	C3	F5	109.500
C1	C3	H10	110.860	C1	C3	H11	111.261
C2	C1	C3	112.713	C2	C1	H6	109.340
C2	C1	H7	108.864	C3	C1	H6	108.864
C3	C1	H7	109.340	F4	C2	H8	107.702
F4	C2	H9	107.754	F5	C3	H10	107.702
F5	C3	H11	107.754	H6	C1	H7	107.591
H8	C2	H9	109.647	H10	C3	H11	109.647

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

using model chemistry: wB97X-D/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	-0.340
2	C	0.086
3	C	0.086
4	F	-0.288
5	F	-0.288
6	H	0.133
7	H	0.133
8	H	0.124
9	H	0.115
10	H	0.124
11	H	0.115

	x	y	z
x	4.964	-0.044	0.000
y	-0.044	5.545	0.000
z	0.000	0.000	5.026

<r²>	129.108
(<r²>)^1/2	11.363

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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