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	hartrees
Energy at 0K	-312.847028
Energy at 298.15K
HF Energy	-312.781291
Nuclear repulsion energy	183.365635

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	3394	3394	11.16	19.58	0.23	0.38
2	A	3382	3382	1.08	47.78	0.38	0.55
3	A	3288	3288	0.32	57.27	0.02	0.04
4	A	1688	1688	0.24	16.05	0.75	0.86
5	A	1665	1665	1.30	16.19	0.75	0.86
6	A	1563	1563	10.03	5.60	0.66	0.80
7	A	1404	1404	0.21	27.52	0.74	0.85
8	A	1321	1321	1.43	9.05	0.73	0.84
9	A	1228	1228	9.08	1.53	0.75	0.86
10	A	1113	1113	0.96	5.27	0.58	0.73
11	A	918	918	1.05	9.79	0.19	0.32
12	A	531	531	0.31	0.97	0.72	0.84
13	A	226	226	1.44	0.26	0.37	0.54
14	A	74	74	1.14	0.09	0.74	0.85
15	B	3501	3501	1.13	27.60	0.75	0.86
16	B	3389	3389	9.37	34.94	0.75	0.86
17	B	3288	3288	24.36	19.69	0.75	0.86
18	B	1686	1686	0.71	2.01	0.75	0.86
19	B	1528	1528	17.68	2.86	0.75	0.86
20	B	1513	1513	9.47	0.36	0.75	0.86
21	B	1328	1328	6.11	0.37	0.75	0.86
22	B	1249	1249	18.39	1.86	0.75	0.86
23	B	1177	1177	6.08	5.09	0.75	0.86
24	B	1044	1044	0.06	3.43	0.75	0.86
25	B	848	848	0.58	1.38	0.75	0.86
26	B	406	406	1.87	0.40	0.75	0.86
27	B	117	117	2.21	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.014
C2	0.000	1.297	0.131
C3	0.000	-1.297	0.131
F4	1.174	1.391	-0.638
F5	-1.174	-1.391	-0.638
H6	0.893	-0.009	1.660
H7	-0.893	0.009	1.660
H8	-0.893	1.277	-0.537
H9	-0.095	2.191	0.793
H10	0.893	-1.277	-0.537
H11	0.095	-2.191	0.793

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5694	1.5694	2.4583	2.4583	1.1026	1.1026	2.1987	2.2037	2.1987	2.2037
C2	1.5694		2.5949	1.4065	3.0328	2.2008	2.1901	1.1157	1.1156	2.8055	3.5515
C3	1.5694	2.5949		3.0328	1.4065	2.1901	2.2008	2.8055	3.5515	1.1157	1.1156
F4	2.4583	1.4065	3.0328		3.6400	2.7061	3.3863	2.0725	2.0729	2.6844	4.0050
F5	2.4583	3.0328	1.4065	3.6400		3.3863	2.7061	2.6844	4.0050	2.0725	2.0729
H6	1.1026	2.2008	2.1901	2.7061	3.3863		1.7867	3.1103	2.5626	2.5369	2.4797
H7	1.1026	2.1901	2.2008	3.3863	2.7061	1.7867		2.5369	2.4797	3.1103	2.5626
H8	2.1987	1.1157	2.8055	2.0725	2.6844	3.1103	2.5369		1.8004	3.1163	3.8428
H9	2.2037	1.1156	3.5515	2.0729	4.0050	2.5626	2.4797	1.8004		3.8428	4.3851
H10	2.1987	2.8055	1.1157	2.6844	2.0725	2.5369	3.1103	3.1163	3.8428		1.8004
H11	2.2037	3.5515	1.1156	4.0050	2.0729	2.4797	2.5626	3.8428	4.3851	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.274	C1	C2	H8	108.758
C1	C2	H9	109.149	C1	C3	F5	111.274
C1	C3	H10	108.758	C1	C3	H11	109.149
C2	C1	C3	111.525	C2	C1	H6	109.664
C2	C1	H7	108.845	C3	C1	H6	108.845
C3	C1	H7	109.664	F4	C2	H8	109.973
F4	C2	H9	110.015	F5	C3	H10	109.973
F5	C3	H11	110.015	H6	C1	H7	108.236
H8	C2	H9	107.585	H10	C3	H11	107.585

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

using model chemistry: B2PLYP/STO-3G

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	-0.139
2	C	-0.013
3	C	-0.013
4	F	-0.117
5	F	-0.117
6	H	0.072
7	H	0.072
8	H	0.065
9	H	0.062
10	H	0.065
11	H	0.062

	x	y	z
x	2.760	0.057	0.000
y	0.057	2.737	0.000
z	0.000	0.000	2.589

<r²>	134.035
(<r²>)^1/2	11.577

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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