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	hartrees
Energy at 0K	-317.572016
Energy at 298.15K
HF Energy	-317.572016
Nuclear repulsion energy	189.021522

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	3144	3013	38.69	53.63	0.73	0.84
2	A	3089	2961	3.28	233.09	0.01	0.02
3	A	3070	2943	8.90	65.47	0.33	0.50
4	A	1529	1465	0.61	13.23	0.74	0.85
5	A	1470	1409	11.37	7.42	0.70	0.82
6	A	1451	1391	9.46	2.26	0.37	0.54
7	A	1328	1273	0.55	20.98	0.71	0.83
8	A	1260	1208	0.77	8.33	0.68	0.81
9	A	1134	1087	25.87	1.94	0.74	0.85
10	A	1024	981	45.06	4.11	0.75	0.85
11	A	893	856	0.05	8.51	0.14	0.25
12	A	540	518	4.14	0.63	0.72	0.83
13	A	237	228	3.95	0.26	0.23	0.37
14	A	88	85	3.73	0.02	0.60	0.75
15	B	3145	3014	38.59	35.14	0.75	0.86
16	B	3117	2988	27.16	85.46	0.75	0.86
17	B	3084	2957	68.88	46.89	0.75	0.86
18	B	1532	1468	4.86	0.00	0.75	0.86
19	B	1430	1371	12.96	1.30	0.75	0.86
20	B	1402	1344	4.06	0.92	0.75	0.86
21	B	1276	1223	7.54	0.96	0.75	0.86
22	B	1136	1089	17.29	0.65	0.75	0.86
23	B	1106	1060	106.25	3.71	0.75	0.86
24	B	975	935	24.76	3.33	0.75	0.86
25	B	783	751	2.23	0.65	0.75	0.86
26	B	415	397	7.28	0.43	0.75	0.86
27	B	182	174	11.11	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.978
C2	0.000	1.252	0.138
C3	0.000	-1.252	0.138
F4	1.160	1.294	-0.622
F5	-1.160	-1.294	-0.622
H6	0.881	-0.004	1.625
H7	-0.881	0.004	1.625
H8	-0.846	1.261	-0.550
H9	-0.025	2.150	0.756
H10	0.846	-1.261	-0.550
H11	0.025	-2.150	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5075	1.5075	2.3626	2.3626	1.0930	1.0930	2.1541	2.1620	2.1541	2.1620
C2	1.5075		2.5033	1.3876	2.8993	2.1363	2.1319	1.0902	1.0908	2.7386	3.4577
C3	1.5075	2.5033		2.8993	1.3876	2.1319	2.1363	2.7386	3.4577	1.0902	1.0908
F4	2.3626	1.3876	2.8993		3.4767	2.6099	3.2987	2.0076	2.0085	2.5754	3.8799
F5	2.3626	2.8993	1.3876	3.4767		3.2987	2.6099	2.5754	3.8799	2.0076	2.0085
H6	1.0930	2.1363	2.1319	2.6099	3.2987		1.7620	3.0515	2.4933	2.5124	2.4692
H7	1.0930	2.1319	2.1363	3.2987	2.6099	1.7620		2.5124	2.4692	3.0515	2.4933
H8	2.1541	1.0902	2.7386	2.0076	2.5754	3.0515	2.5124		1.7806	3.0361	3.7546
H9	2.1620	1.0908	3.4577	2.0085	3.8799	2.4933	2.4692	1.7806		3.7546	4.3010
H10	2.1541	2.7386	1.0902	2.5754	2.0076	2.5124	3.0515	3.0361	3.7546		1.7806
H11	2.1620	3.4577	1.0908	3.8799	2.0085	2.4692	2.4933	3.7546	4.3010	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.316	C1	C2	H8	111.015
C1	C2	H9	111.619	C1	C3	F5	109.316
C1	C3	H10	111.015	C1	C3	H11	111.619
C2	C1	C3	112.250	C2	C1	H6	109.434
C2	C1	H7	109.088	C3	C1	H6	109.088
C3	C1	H7	109.434	F4	C2	H8	107.629
F4	C2	H9	107.672	F5	C3	H10	107.629
F5	C3	H11	107.672	H6	C1	H7	107.426
H8	C2	H9	109.452	H10	C3	H11	109.452

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

using model chemistry: B1B95/6-311G*

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	-0.536
2	C	-0.114
3	C	-0.114
4	F	-0.279
5	F	-0.279
6	H	0.230
7	H	0.230
8	H	0.221
9	H	0.211
10	H	0.221
11	H	0.211

	x	y	z
x	4.883	-0.052	0.000
y	-0.052	5.489	0.000
z	0.000	0.000	4.958

<r²>	127.312
(<r²>)^1/2	11.283

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

using model chemistry: B1B95/6-311G*

States and conformations

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