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	hartrees
Energy at 0K	-316.043070
Energy at 298.15K
HF Energy	-316.043070
Nuclear repulsion energy	189.246548

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	3299	2984	50.65	48.60	0.74	0.85
2	A	3246	2936	6.24	201.76	0.02	0.04
3	A	3194	2889	18.14	80.70	0.23	0.38
4	A	1662	1503	0.21	12.26	0.75	0.86
5	A	1599	1446	12.14	7.88	0.62	0.77
6	A	1581	1430	12.21	1.96	0.33	0.49
7	A	1434	1297	1.13	20.60	0.71	0.83
8	A	1361	1231	1.90	7.11	0.66	0.80
9	A	1227	1110	28.45	2.58	0.70	0.82
10	A	1101	996	58.42	4.44	0.75	0.86
11	A	925	837	0.22	11.37	0.13	0.23
12	A	580	525	5.49	0.56	0.71	0.83
13	A	262	237	4.63	0.27	0.18	0.31
14	A	93	84	5.23	0.01	0.70	0.83
15	B	3299	2983	47.23	49.05	0.75	0.86
16	B	3247	2936	115.31	26.38	0.75	0.86
17	B	3229	2921	15.80	93.63	0.75	0.86
18	B	1664	1505	1.97	0.01	0.75	0.86
19	B	1566	1416	20.38	0.36	0.75	0.86
20	B	1526	1380	5.15	0.84	0.75	0.86
21	B	1384	1252	8.68	0.68	0.75	0.86
22	B	1221	1104	39.90	0.76	0.75	0.86
23	B	1184	1071	120.58	5.00	0.75	0.86
24	B	1042	943	31.74	3.33	0.75	0.86
25	B	851	770	6.97	1.16	0.75	0.86
26	B	447	404	9.72	0.35	0.75	0.86
27	B	202	183	12.54	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.966
C2	0.000	1.263	0.132
C3	0.000	-1.263	0.132
F4	1.153	1.321	-0.611
F5	-1.153	-1.321	-0.611
H6	0.876	-0.004	1.609
H7	-0.876	0.004	1.609
H8	-0.832	1.285	-0.557
H9	-0.028	2.146	0.756
H10	0.832	-1.285	-0.557
H11	0.028	-2.146	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5134	1.5134	2.3585	2.3585	1.0863	1.0863	2.1592	2.1562	2.1592	2.1562
C2	1.5134		2.5254	1.3728	2.9251	2.1336	2.1291	1.0805	1.0818	2.7669	3.4653
C3	1.5134	2.5254		2.9251	1.3728	2.1291	2.1336	2.7669	3.4653	1.0805	1.0818
F4	2.3585	1.3728	2.9251		3.5061	2.6001	3.2832	1.9860	1.9861	2.6256	3.8927
F5	2.3585	2.9251	1.3728	3.5061		3.2832	2.6001	2.6256	3.8927	1.9860	1.9861
H6	1.0863	2.1336	2.1291	2.6001	3.2832		1.7518	3.0442	2.4827	2.5163	2.4565
H7	1.0863	2.1291	2.1336	3.2832	2.6001	1.7518		2.5163	2.4565	3.0442	2.4827
H8	2.1592	1.0805	2.7669	1.9860	2.6256	3.0442	2.5163		1.7643	3.0612	3.7723
H9	2.1562	1.0818	3.4653	1.9861	3.8927	2.4827	2.4565	1.7643		3.7723	4.2919
H10	2.1592	2.7669	1.0805	2.6256	1.9860	2.5163	3.0442	3.0612	3.7723		1.7643
H11	2.1562	3.4653	1.0818	3.8927	1.9861	2.4565	2.4827	3.7723	4.2919	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.503	C1	C2	H8	111.606
C1	C2	H9	111.284	C1	C3	F5	109.503
C1	C3	H10	111.606	C1	C3	H11	111.284
C2	C1	C3	113.096	C2	C1	H6	109.205
C2	C1	H7	108.854	C3	C1	H6	108.854
C3	C1	H7	109.205	F4	C2	H8	107.500
F4	C2	H9	107.427	F5	C3	H10	107.500
F5	C3	H11	107.427	H6	C1	H7	107.474
H8	C2	H9	109.360	H10	C3	H11	109.360

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

using model chemistry: HF/6-311G*

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	-0.516
2	C	-0.015
3	C	-0.015
4	F	-0.361
5	F	-0.361
6	H	0.219
7	H	0.219
8	H	0.214
9	H	0.202
10	H	0.214
11	H	0.202

	x	y	z
x	4.576	-0.047	0.000
y	-0.047	5.025	0.000
z	0.000	0.000	4.612

<r²>	128.323
(<r²>)^1/2	11.328

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

using model chemistry: HF/6-311G*

States and conformations

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