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	hartrees
Energy at 0K	-317.310874
Energy at 298.15K
HF Energy	-317.310874
Nuclear repulsion energy	189.287108

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	3111	2979	36.80	46.11	0.66	0.80
2	A	3065	2935	6.85	183.29	0.04	0.07
3	A	3053	2924	0.04	85.27	0.15	0.26
4	A	1511	1447	1.43	13.70	0.71	0.83
5	A	1452	1391	8.40	7.97	0.75	0.86
6	A	1442	1381	9.21	2.25	0.67	0.80
7	A	1313	1258	0.66	21.82	0.71	0.83
8	A	1252	1199	0.31	6.61	0.64	0.78
9	A	1142	1094	32.30	1.08	0.75	0.86
10	A	1034	991	29.27	4.58	0.69	0.82
11	A	890	853	0.02	9.53	0.13	0.24
12	A	540	517	2.76	0.53	0.68	0.81
13	A	243	232	3.04	0.17	0.23	0.38
14	A	87	83	2.62	0.01	0.57	0.73
15	B	3123	2991	32.22	17.20	0.75	0.86
16	B	3103	2972	17.39	95.63	0.75	0.86
17	B	3053	2924	69.87	37.53	0.75	0.86
18	B	1515	1451	5.41	0.02	0.75	0.86
19	B	1413	1353	12.80	2.15	0.75	0.86
20	B	1388	1329	1.16	0.44	0.75	0.86
21	B	1268	1214	7.27	0.78	0.75	0.86
22	B	1135	1087	67.61	0.89	0.75	0.86
23	B	1120	1072	43.25	3.07	0.75	0.86
24	B	975	934	13.13	3.37	0.75	0.86
25	B	778	745	0.85	0.61	0.75	0.86
26	B	414	397	5.91	0.21	0.75	0.86
27	B	184	176	8.89	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.986
C2	0.000	1.254	0.138
C3	0.000	-1.254	0.138
F4	1.143	1.291	-0.627
F5	-1.143	-1.291	-0.627
H6	0.884	-0.006	1.634
H7	-0.884	0.006	1.634
H8	-0.866	1.258	-0.534
H9	-0.031	2.155	0.761
H10	0.866	-1.258	-0.534
H11	0.031	-2.155	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5137	1.5137	2.3610	2.3610	1.0961	1.0961	2.1546	2.1669	2.1546	2.1669
C2	1.5137		2.5076	1.3758	2.8926	2.1464	2.1393	1.0961	1.0964	2.7402	3.4656
C3	1.5137	2.5076		2.8926	1.3758	2.1393	2.1464	2.7402	3.4656	1.0961	1.0964
F4	2.3610	1.3758	2.8926		3.4484	2.6193	3.2972	2.0113	2.0131	2.5653	3.8780
F5	2.3610	2.8926	1.3758	3.4484		3.2972	2.6193	2.5653	3.8780	2.0113	2.0131
H6	1.0961	2.1464	2.1393	2.6193	3.2972		1.7683	3.0594	2.5038	2.5035	2.4712
H7	1.0961	2.1393	2.1464	3.2972	2.6193	1.7683		2.5035	2.4712	3.0594	2.5038
H8	2.1546	1.0961	2.7402	2.0113	2.5653	3.0594	2.5035		1.7836	3.0537	3.7589
H9	2.1669	1.0964	3.4656	2.0131	3.8780	2.5038	2.4712	1.7836		3.7589	4.3106
H10	2.1546	2.7402	1.0961	2.5653	2.0113	2.5035	3.0594	3.0537	3.7589		1.7836
H11	2.1669	3.4656	1.0964	3.8780	2.0131	2.4712	2.5038	3.7589	4.3106	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.499	C1	C2	H8	110.270
C1	C2	H9	111.238	C1	C3	F5	109.499
C1	C3	H10	110.270	C1	C3	H11	111.238
C2	C1	C3	111.853	C2	C1	H6	109.620
C2	C1	H7	109.061	C3	C1	H6	109.061
C3	C1	H7	109.620	F4	C2	H8	108.378
F4	C2	H9	108.512	F5	C3	H10	108.378
F5	C3	H11	108.512	H6	C1	H7	107.528
H8	C2	H9	108.878	H10	C3	H11	108.878

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.311
2	C	-0.072
3	C	-0.072
4	F	-0.177
5	F	-0.177
6	H	0.141
7	H	0.141
8	H	0.139
9	H	0.125
10	H	0.139
11	H	0.125

	x	y	z
x	5.046	0.014	0.000
y	0.014	5.742	0.000
z	0.000	0.000	5.107

<r²>	126.505
(<r²>)^1/2	11.247

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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