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	hartrees
Energy at 0K	-317.377837
Energy at 298.15K
HF Energy	-317.377837
Nuclear repulsion energy	188.425630

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	3135	3008	38.94	52.11	0.74	0.85
2	A	3080	2955	3.43	231.33	0.01	0.02
3	A	3059	2935	9.20	68.81	0.30	0.46
4	A	1527	1465	0.58	13.29	0.74	0.85
5	A	1466	1407	12.28	7.31	0.70	0.82
6	A	1451	1392	9.03	2.27	0.37	0.54
7	A	1328	1275	0.51	20.59	0.71	0.83
8	A	1259	1208	0.79	8.51	0.69	0.82
9	A	1135	1089	23.65	1.98	0.74	0.85
10	A	1022	981	46.69	4.13	0.75	0.86
11	A	890	854	0.07	8.07	0.14	0.24
12	A	543	521	3.96	0.64	0.72	0.83
13	A	245	235	3.87	0.29	0.23	0.38
14	A	89	85	3.82	0.02	0.62	0.76
15	B	3136	3009	37.37	38.06	0.75	0.86
16	B	3106	2980	29.12	82.72	0.75	0.86
17	B	3075	2951	67.95	47.90	0.75	0.86
18	B	1529	1468	5.31	0.00	0.75	0.86
19	B	1430	1373	12.89	1.37	0.75	0.86
20	B	1403	1346	4.09	0.88	0.75	0.86
21	B	1274	1223	7.23	1.03	0.75	0.86
22	B	1137	1091	14.66	0.61	0.75	0.86
23	B	1104	1059	107.17	3.60	0.75	0.86
24	B	975	935	26.86	3.26	0.75	0.86
25	B	786	754	2.38	0.68	0.75	0.86
26	B	419	402	7.37	0.45	0.75	0.86
27	B	189	181	10.67	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.974
C2	0.000	1.257	0.137
C3	0.000	-1.257	0.137
F4	1.164	1.311	-0.620
F5	-1.164	-1.311	-0.620
H6	0.883	-0.004	1.623
H7	-0.883	0.004	1.623
H8	-0.846	1.268	-0.555
H9	-0.031	2.153	0.763
H10	0.846	-1.268	-0.555
H11	0.031	-2.153	0.763

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5096	1.5096	2.3693	2.3693	1.0959	1.0959	2.1585	2.1639	2.1585	2.1639
C2	1.5096		2.5134	1.3896	2.9195	2.1394	2.1344	1.0929	1.0935	2.7510	3.4670
C3	1.5096	2.5134		2.9195	1.3896	2.1344	2.1394	2.7510	3.4670	1.0929	1.0935
F4	2.3693	1.3896	2.9195		3.5072	2.6156	3.3058	2.0113	2.0120	2.5998	3.8985
F5	2.3693	2.9195	1.3896	3.5072		3.3058	2.6156	2.5998	3.8985	2.0113	2.0120
H6	1.0959	2.1394	2.1344	2.6156	3.3058		1.7652	3.0577	2.4963	2.5184	2.4665
H7	1.0959	2.1344	2.1394	3.3058	2.6156	1.7652		2.5184	2.4665	3.0577	2.4963
H8	2.1585	1.0929	2.7510	2.0113	2.5998	3.0577	2.5184		1.7840	3.0481	3.7696
H9	2.1639	1.0935	3.4670	2.0120	3.8985	2.4963	2.4665	1.7840		3.7696	4.3071
H10	2.1585	2.7510	1.0929	2.5998	2.0113	2.5184	3.0577	3.0481	3.7696		1.7840
H11	2.1639	3.4670	1.0935	3.8985	2.0120	2.4665	2.4963	3.7696	4.3071	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.548	C1	C2	H8	111.064
C1	C2	H9	111.457	C1	C3	F5	109.548
C1	C3	H10	111.064	C1	C3	H11	111.457
C2	C1	C3	112.713	C2	C1	H6	109.370
C2	C1	H7	108.976	C3	C1	H6	108.976
C3	C1	H7	109.370	F4	C2	H8	107.629
F4	C2	H9	107.649	F5	C3	H10	107.629
F5	C3	H11	107.649	H6	C1	H7	107.291
H8	C2	H9	109.360	H10	C3	H11	109.360

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

using model chemistry: HSEh1PBE/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	-0.543
2	C	-0.118
3	C	-0.118
4	F	-0.278
5	F	-0.278
6	H	0.232
7	H	0.232
8	H	0.223
9	H	0.214
10	H	0.223
11	H	0.214

	x	y	z
x	4.911	-0.051	0.000
y	-0.051	5.508	0.000
z	0.000	0.000	4.982

<r²>	128.470
(<r²>)^1/2	11.334

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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