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	hartrees
Energy at 0K	-317.379989
Energy at 298.15K
HF Energy	-317.379989
Nuclear repulsion energy	185.967506

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	3024	2990	27.11	47.22	0.65	0.78
2	A	2975	2942	4.44	346.08	0.01	0.01
3	A	2964	2931	3.55	61.02	0.32	0.49
4	A	1454	1438	0.43	8.70	0.70	0.82
5	A	1396	1380	8.82	4.44	0.75	0.86
6	A	1369	1354	6.61	0.78	0.16	0.27
7	A	1265	1251	0.75	10.70	0.61	0.76
8	A	1194	1180	0.50	4.02	0.60	0.75
9	A	1080	1068	15.96	1.28	0.75	0.86
10	A	958	948	52.40	4.39	0.67	0.80
11	A	849	840	0.22	10.31	0.07	0.12
12	A	512	506	2.70	0.61	0.68	0.81
13	A	234	231	3.99	0.43	0.17	0.28
14	A	82	81	3.74	0.12	0.71	0.83
15	B	3025	2992	22.33	28.74	0.75	0.86
16	B	3007	2973	18.44	91.55	0.75	0.86
17	B	2971	2938	56.23	36.25	0.75	0.86
18	B	1452	1435	6.10	0.23	0.75	0.86
19	B	1349	1334	7.95	0.31	0.75	0.86
20	B	1334	1319	1.95	0.39	0.75	0.86
21	B	1206	1193	5.33	0.66	0.75	0.86
22	B	1081	1069	8.56	0.59	0.75	0.86
23	B	1031	1019	108.31	2.81	0.75	0.86
24	B	924	913	39.77	2.91	0.75	0.86
25	B	752	743	2.33	0.79	0.75	0.86
26	B	401	397	7.62	0.29	0.75	0.86
27	B	166	164	8.74	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.270	0.128
C3	0.000	-1.270	0.128
F4	1.203	1.367	-0.602
F5	-1.203	-1.367	-0.602
H6	0.886	-0.008	1.612
H7	-0.886	0.008	1.612
H8	-0.824	1.276	-0.601
H9	-0.069	2.164	0.764
H10	0.824	-1.276	-0.601
H11	0.069	-2.164	0.764

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5171	1.5171	2.3976	2.3976	1.1019	1.1019	2.1763	2.1738	2.1763	2.1738
C2	1.5171		2.5395	1.4102	2.9887	2.1498	2.1409	1.1001	1.1001	2.7728	3.4931
C3	1.5171	2.5395		2.9887	1.4102	2.1409	2.1498	2.7728	3.4931	1.1001	1.1001
F4	2.3976	1.4102	2.9887		3.6424	2.6251	3.3340	2.0294	2.0295	2.6698	3.9526
F5	2.3976	2.9887	1.4102	3.6424		3.3340	2.6251	2.6698	3.9526	2.0294	2.0295
H6	1.1019	2.1498	2.1409	2.6251	3.3340		1.7729	3.0775	2.5194	2.5515	2.4573
H7	1.1019	2.1409	2.1498	3.3340	2.6251	1.7729		2.5515	2.4573	3.0775	2.5194
H8	2.1763	1.1001	2.7728	2.0294	2.6698	3.0775	2.5515		1.7958	3.0374	3.8070
H9	2.1738	1.1001	3.4931	2.0295	3.9526	2.5194	2.4573	1.7958		3.8070	4.3304
H10	2.1763	2.7728	1.1001	2.6698	2.0294	2.5515	3.0775	3.0374	3.8070		1.7958
H11	2.1738	3.4931	1.1001	3.9526	2.0295	2.4573	2.5194	3.8070	4.3304	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.925	C1	C2	H8	111.522
C1	C2	H9	111.320	C1	C3	F5	109.925
C1	C3	H10	111.522	C1	C3	H11	111.320
C2	C1	C3	113.640	C2	C1	H6	109.317
C2	C1	H7	108.620	C3	C1	H6	108.620
C3	C1	H7	109.317	F4	C2	H8	107.245
F4	C2	H9	107.246	F5	C3	H10	107.245
F5	C3	H11	107.246	H6	C1	H7	107.125
H8	C2	H9	109.408	H10	C3	H11	109.408

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.220
2	C	-0.079
3	C	-0.079
4	F	-0.418
5	F	-0.418
6	H	0.174
7	H	0.174
8	H	0.241
9	H	0.193
10	H	0.241
11	H	0.193

	x	y	z
x	6.273	0.066	0.000
y	0.066	6.988	0.000
z	0.000	0.000	6.261

<r²>	133.218
(<r²>)^1/2	11.542

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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