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	hartrees
Energy at 0K	-317.262877
Energy at 298.15K
HF Energy	-317.262877
Nuclear repulsion energy	188.917967

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	3142	2986	38.47	48.83	0.74	0.85
2	A	3090	2936	6.65	229.73	0.00	0.01
3	A	3079	2926	2.57	39.25	0.75	0.85
4	A	1545	1468	0.97	17.12	0.72	0.84
5	A	1488	1414	9.52	10.32	0.75	0.86
6	A	1463	1390	13.10	2.90	0.69	0.81
7	A	1329	1263	0.13	26.39	0.71	0.83
8	A	1262	1199	0.37	9.84	0.70	0.82
9	A	1149	1092	29.61	1.41	0.74	0.85
10	A	1044	992	33.14	5.12	0.71	0.83
11	A	898	854	0.01	9.25	0.16	0.28
12	A	550	522	3.27	0.64	0.72	0.84
13	A	248	235	3.45	0.19	0.24	0.38
14	A	90	85	2.90	0.01	0.43	0.60
15	B	3146	2990	41.25	15.62	0.75	0.86
16	B	3128	2972	14.07	103.76	0.75	0.86
17	B	3084	2931	72.88	42.80	0.75	0.86
18	B	1549	1472	3.96	0.06	0.75	0.86
19	B	1437	1366	15.07	2.72	0.75	0.86
20	B	1412	1341	4.46	0.94	0.75	0.86
21	B	1275	1211	6.94	1.04	0.75	0.86
22	B	1147	1090	40.17	0.54	0.75	0.86
23	B	1129	1073	71.12	4.26	0.75	0.86
24	B	989	940	16.23	3.81	0.75	0.86
25	B	791	752	1.09	0.71	0.75	0.86
26	B	418	397	6.44	0.27	0.75	0.86
27	B	197	187	10.22	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.989
C2	0.000	1.255	0.143
C3	0.000	-1.255	0.143
F4	1.146	1.286	-0.633
F5	-1.146	-1.286	-0.633
H6	0.885	-0.005	1.637
H7	-0.885	0.005	1.637
H8	-0.867	1.266	-0.526
H9	-0.018	2.156	0.767
H10	0.867	-1.266	-0.526
H11	0.018	-2.156	0.767

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5132	1.5132	2.3659	2.3659	1.0971	1.0971	2.1565	2.1672	2.1565	2.1672
C2	1.5132		2.5098	1.3847	2.8932	2.1453	2.1399	1.0954	1.0963	2.7490	3.4674
C3	1.5132	2.5098		2.8932	1.3847	2.1399	2.1453	2.7490	3.4674	1.0954	1.0963
F4	2.3659	1.3847	2.8932		3.4449	2.6247	3.3048	2.0164	2.0182	2.5696	3.8832
F5	2.3659	2.8932	1.3847	3.4449		3.3048	2.6247	2.5696	3.8832	2.0164	2.0182
H6	1.0971	2.1453	2.1399	2.6247	3.3048		1.7693	3.0603	2.4977	2.5047	2.4773
H7	1.0971	2.1399	2.1453	3.3048	2.6247	1.7693		2.5047	2.4773	3.0603	2.4977
H8	2.1565	1.0954	2.7490	2.0164	2.5696	3.0603	2.5047		1.7849	3.0699	3.7641
H9	2.1672	1.0963	3.4674	2.0182	3.8832	2.4977	2.4773	1.7849		3.7641	4.3118
H10	2.1565	2.7490	1.0954	2.5696	2.0164	2.5047	3.0603	3.0699	3.7641		1.7849
H11	2.1672	3.4674	1.0963	3.8832	2.0182	2.4773	2.4977	3.7641	4.3118	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.375	C1	C2	H8	110.497
C1	C2	H9	111.299	C1	C3	F5	109.375
C1	C3	H10	110.497	C1	C3	H11	111.299
C2	C1	C3	112.046	C2	C1	H6	109.507
C2	C1	H7	109.090	C3	C1	H6	109.090
C3	C1	H7	109.507	F4	C2	H8	108.222
F4	C2	H9	108.316	F5	C3	H10	108.222
F5	C3	H11	108.316	H6	C1	H7	107.493
H8	C2	H9	109.053	H10	C3	H11	109.053

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

using model chemistry: PBE1PBE/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	-0.411
2	C	0.003
3	C	0.003
4	F	-0.319
5	F	-0.319
6	H	0.184
7	H	0.184
8	H	0.175
9	H	0.162
10	H	0.175
11	H	0.162

	x	y	z
x	4.759	-0.011	0.000
y	-0.011	5.337	0.000
z	0.000	0.000	4.793

<r²>	126.727
(<r²>)^1/2	11.257

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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