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	hartrees
Energy at 0K	-317.423012
Energy at 298.15K
HF Energy	-317.423012
Nuclear repulsion energy	186.911209

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	3050	2990	54.37	46.77	0.75	0.86
2	A	3003	2944	12.99	235.89	0.01	0.01
3	A	2991	2932	1.18	54.86	0.51	0.68
4	A	1515	1485	0.91	18.17	0.71	0.83
5	A	1464	1435	5.62	11.32	0.75	0.86
6	A	1432	1404	15.44	3.45	0.71	0.83
7	A	1300	1275	0.00	27.10	0.71	0.83
8	A	1232	1208	0.59	11.26	0.72	0.84
9	A	1107	1086	16.87	1.72	0.74	0.85
10	A	994	974	45.52	5.03	0.71	0.83
11	A	858	841	0.00	9.33	0.16	0.27
12	A	535	524	3.26	0.75	0.72	0.84
13	A	246	241	3.08	0.24	0.28	0.44
14	A	87	85	2.82	0.02	0.55	0.71
15	B	3056	2996	59.86	13.76	0.75	0.86
16	B	3037	2977	15.63	117.51	0.75	0.86
17	B	2994	2935	95.96	44.12	0.75	0.86
18	B	1519	1489	3.28	0.05	0.75	0.86
19	B	1398	1371	16.19	4.34	0.75	0.86
20	B	1384	1356	2.22	0.60	0.75	0.86
21	B	1241	1217	5.34	1.61	0.75	0.86
22	B	1112	1091	18.94	0.40	0.75	0.86
23	B	1064	1043	80.93	3.43	0.75	0.86
24	B	957	938	27.97	4.16	0.75	0.86
25	B	774	759	2.37	0.96	0.75	0.86
26	B	411	403	6.15	0.32	0.75	0.86
27	B	197	193	9.49	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.990
C2	0.000	1.268	0.144
C3	0.000	-1.268	0.144
F4	1.164	1.314	-0.636
F5	-1.164	-1.314	-0.636
H6	0.888	-0.007	1.642
H7	-0.888	0.007	1.642
H8	-0.867	1.280	-0.533
H9	-0.024	2.168	0.779
H10	0.867	-1.280	-0.533
H11	0.024	-2.168	0.779

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5243	1.5243	2.3929	2.3929	1.1017	1.1017	2.1697	2.1786	2.1697	2.1786
C2	1.5243		2.5368	1.4021	2.9385	2.1580	2.1497	1.1001	1.1014	2.7755	3.4948
C3	1.5243	2.5368		2.9385	1.4021	2.1497	2.1580	2.7755	3.4948	1.1001	1.1014
F4	2.3929	1.4021	2.9385		3.5114	2.6476	3.3328	2.0337	2.0355	2.6133	3.9282
F5	2.3929	2.9385	1.4021	3.5114		3.3328	2.6476	2.6133	3.9282	2.0337	2.0355
H6	1.1017	2.1580	2.1497	2.6476	3.3328		1.7765	3.0763	2.5117	2.5194	2.4820
H7	1.1017	2.1497	2.1580	3.3328	2.6476	1.7765		2.5194	2.4820	3.0763	2.5117
H8	2.1697	1.1001	2.7755	2.0337	2.6133	3.0763	2.5194		1.7944	3.0916	3.7953
H9	2.1786	1.1014	3.4948	2.0355	3.9282	2.5117	2.4820	1.7944		3.7953	4.3367
H10	2.1697	2.7755	1.1001	2.6133	2.0337	2.5194	3.0763	3.0916	3.7953		1.7944
H11	2.1786	3.4948	1.1014	3.9282	2.0355	2.4820	2.5117	3.7953	4.3367	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.639	C1	C2	H8	110.491
C1	C2	H9	111.114	C1	C3	F5	109.639
C1	C3	H10	110.491	C1	C3	H11	111.114
C2	C1	C3	112.630	C2	C1	H6	109.477
C2	C1	H7	108.827	C3	C1	H6	108.827
C3	C1	H7	109.477	F4	C2	H8	108.130
F4	C2	H9	108.194	F5	C3	H10	108.130
F5	C3	H11	108.194	H6	C1	H7	107.469
H8	C2	H9	109.194	H10	C3	H11	109.194

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

using model chemistry: B97D3/6-31G*

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	-0.344
2	C	0.034
3	C	0.034
4	F	-0.309
5	F	-0.309
6	H	0.156
7	H	0.156
8	H	0.153
9	H	0.138
10	H	0.153
11	H	0.138

	x	y	z
x	4.922	0.003	0.000
y	0.003	5.551	0.000
z	0.000	0.000	4.957

<r²>	129.588
(<r²>)^1/2	11.384

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

using model chemistry: B97D3/6-31G*

States and conformations

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