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	hartrees
Energy at 0K	-317.525357
Energy at 298.15K
HF Energy	-317.199133
Nuclear repulsion energy	187.616865

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	3139	3139	26.62	44.74	0.72	0.84
2	A	3085	3085	3.41	255.85	0.01	0.03
3	A	3061	3061	6.82	82.47	0.18	0.30
4	A	1529	1529	0.43	9.20	0.73	0.84
5	A	1468	1468	7.19	5.12	0.74	0.85
6	A	1445	1445	8.14	1.38	0.11	0.20
7	A	1325	1325	0.61	13.83	0.66	0.80
8	A	1251	1251	0.89	5.40	0.63	0.77
9	A	1132	1132	17.55	1.78	0.72	0.84
10	A	1005	1005	49.58	4.14	0.73	0.84
11	A	879	879	0.20	9.94	0.08	0.15
12	A	535	535	3.39	0.64	0.68	0.81
13	A	245	245	4.05	0.31	0.24	0.39
14	A	84	84	4.07	0.07	0.75	0.86
15	B	3139	3139	22.63	39.97	0.75	0.86
16	B	3108	3108	26.10	64.56	0.75	0.86
17	B	3081	3081	50.94	42.59	0.75	0.86
18	B	1528	1528	4.28	0.10	0.75	0.86
19	B	1423	1423	11.22	0.32	0.75	0.86
20	B	1404	1404	1.53	0.51	0.75	0.86
21	B	1268	1268	6.09	0.89	0.75	0.86
22	B	1129	1129	11.38	0.72	0.75	0.86
23	B	1084	1084	104.67	2.99	0.75	0.86
24	B	966	966	35.20	2.89	0.75	0.86
25	B	789	789	3.52	0.94	0.75	0.86
26	B	419	419	8.08	0.36	0.75	0.86
27	B	180	180	9.76	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.261	0.129
C3	0.000	-1.261	0.129
F4	1.188	1.338	-0.604
F5	-1.188	-1.338	-0.604
H6	0.880	-0.005	1.608
H7	-0.880	0.005	1.608
H8	-0.823	1.268	-0.583
H9	-0.054	2.150	0.755
H10	0.823	-1.268	-0.583
H11	0.054	-2.150	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5123	1.5123	2.3785	2.3785	1.0914	1.0914	2.1621	2.1610	2.1621	2.1610
C2	1.5123		2.5227	1.3976	2.9505	2.1373	2.1310	1.0882	1.0886	2.7531	3.4690
C3	1.5123	2.5227		2.9505	1.3976	2.1310	2.1373	2.7531	3.4690	1.0882	1.0886
F4	2.3785	1.3976	2.9505		3.5785	2.6064	3.3086	2.0119	2.0117	2.6313	3.9118
F5	2.3785	2.9505	1.3976	3.5785		3.3086	2.6064	2.6313	3.9118	2.0119	2.0117
H6	1.0914	2.1373	2.1310	2.6064	3.3086		1.7606	3.0534	2.4994	2.5295	2.4520
H7	1.0914	2.1310	2.1373	3.3086	2.6064	1.7606		2.5295	2.4520	3.0534	2.4994
H8	2.1621	1.0882	2.7531	2.0119	2.6313	3.0534	2.5295		1.7780	3.0226	3.7737
H9	2.1610	1.0886	3.4690	2.0117	3.9118	2.4994	2.4520	1.7780		3.7737	4.3019
H10	2.1621	2.7531	1.0882	2.6313	2.0119	2.5295	3.0534	3.0226	3.7737		1.7780
H11	2.1610	3.4690	1.0886	3.9118	2.0117	2.4520	2.4994	3.7737	4.3019	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.580	C1	C2	H8	111.448
C1	C2	H9	111.333	C1	C3	F5	109.580
C1	C3	H10	111.448	C1	C3	H11	111.333
C2	C1	C3	113.038	C2	C1	H6	109.275
C2	C1	H7	108.787	C3	C1	H6	108.787
C3	C1	H7	109.275	F4	C2	H8	107.415
F4	C2	H9	107.373	F5	C3	H10	107.415
F5	C3	H11	107.373	H6	C1	H7	107.532
H8	C2	H9	109.530	H10	C3	H11	109.530

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.123
2	C	0.083
3	C	0.083
4	F	-0.263
5	F	-0.263
6	H	0.069
7	H	0.069
8	H	0.088
9	H	0.084
10	H	0.088
11	H	0.084

	x	y	z
x	5.499	0.020	0.000
y	0.020	6.099	0.000
z	0.000	0.000	5.513

<r²>	130.548
(<r²>)^1/2	11.426

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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