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	hartrees
Energy at 0K	-317.522764
Energy at 298.15K
HF Energy	-317.522764
Nuclear repulsion energy	186.711135

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	2997	2981	46.18	42.93	0.66	0.80
2	A	2961	2944	8.18	188.72	0.04	0.07
3	A	2947	2931	0.00	92.24	0.17	0.29
4	A	1471	1463	1.57	15.09	0.71	0.83
5	A	1420	1413	3.32	9.94	0.75	0.86
6	A	1398	1391	11.63	2.71	0.74	0.85
7	A	1271	1264	0.14	23.77	0.71	0.83
8	A	1211	1204	0.80	7.91	0.69	0.82
9	A	1084	1078	16.72	1.41	0.75	0.85
10	A	972	966	41.36	4.80	0.69	0.81
11	A	841	836	0.00	10.05	0.14	0.24
12	A	518	515	2.79	0.65	0.68	0.81
13	A	237	235	2.58	0.20	0.28	0.44
14	A	83	83	2.37	0.03	0.61	0.76
15	B	3008	2992	44.98	15.50	0.75	0.86
16	B	2989	2972	17.02	103.21	0.75	0.86
17	B	2947	2931	78.02	39.32	0.75	0.86
18	B	1475	1467	4.34	0.03	0.75	0.86
19	B	1364	1357	11.72	3.26	0.75	0.86
20	B	1347	1340	0.08	0.84	0.75	0.86
21	B	1222	1215	5.35	1.33	0.75	0.86
22	B	1086	1080	19.59	0.33	0.75	0.86
23	B	1039	1033	72.56	2.92	0.75	0.86
24	B	936	931	24.06	3.98	0.75	0.86
25	B	754	750	1.99	0.86	0.75	0.86
26	B	399	397	5.51	0.25	0.75	0.86
27	B	177	176	8.24	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.997
C2	0.000	1.271	0.142
C3	0.000	-1.271	0.142
F4	1.164	1.309	-0.636
F5	-1.164	-1.309	-0.636
H6	0.890	-0.007	1.650
H7	-0.890	0.007	1.650
H8	-0.869	1.275	-0.538
H9	-0.029	2.178	0.770
H10	0.869	-1.275	-0.538
H11	0.029	-2.178	0.770

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5320	1.5320	2.3954	2.3954	1.1036	1.1036	2.1769	2.1902	2.1769	2.1902
C2	1.5320		2.5416	1.4010	2.9354	2.1678	2.1597	1.1033	1.1039	2.7746	3.5058
C3	1.5320	2.5416		2.9354	1.4010	2.1597	2.1678	2.7746	3.5058	1.1033	1.1039
F4	2.3954	1.4010	2.9354		3.5038	2.6523	3.3381	2.0358	2.0386	2.6027	3.9278
F5	2.3954	2.9354	1.4010	3.5038		3.3381	2.6523	2.6027	3.9278	2.0358	2.0386
H6	1.1036	2.1678	2.1597	2.6523	3.3381		1.7797	3.0863	2.5284	2.5293	2.4962
H7	1.1036	2.1597	2.1678	3.3381	2.6523	1.7797		2.5293	2.4962	3.0863	2.5284
H8	2.1769	1.1033	2.7746	2.0358	2.6027	3.0863	2.5293		1.7981	3.0858	3.8001
H9	2.1902	1.1039	3.5058	2.0386	3.9278	2.5284	2.4962	1.7981		3.8001	4.3568
H10	2.1769	2.7746	1.1033	2.6027	2.0358	2.5293	3.0863	3.0858	3.8001		1.7981
H11	2.1902	3.5058	1.1039	3.9278	2.0386	2.4962	2.5284	3.8001	4.3568	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.438	C1	C2	H8	110.326
C1	C2	H9	111.353	C1	C3	F5	109.438
C1	C3	H10	110.326	C1	C3	H11	111.353
C2	C1	C3	112.098	C2	C1	H6	109.604
C2	C1	H7	108.973	C3	C1	H6	108.973
C3	C1	H7	109.604	F4	C2	H8	108.182
F4	C2	H9	108.367	F5	C3	H10	108.182
F5	C3	H11	108.367	H6	C1	H7	107.478
H8	C2	H9	109.098	H10	C3	H11	109.098

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

using model chemistry: BLYP/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	-0.196
2	C	-0.051
3	C	-0.051
4	F	-0.136
5	F	-0.136
6	H	0.095
7	H	0.095
8	H	0.103
9	H	0.087
10	H	0.103
11	H	0.087

	x	y	z
x	5.246	0.033	0.000
y	0.033	6.000	0.000
z	0.000	0.000	5.301

<r²>	129.785
(<r²>)^1/2	11.392

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

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

States and conformations

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