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	hartrees
Energy at 0K	-317.534398
Energy at 298.15K
HF Energy	-317.534398
Nuclear repulsion energy	186.503305

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	3129	3018	25.53	43.44	0.72	0.84
2	A	3069	2961	4.61	298.44	0.01	0.02
3	A	3052	2944	6.35	74.26	0.19	0.32
4	A	1484	1432	0.20	7.49	0.72	0.84
5	A	1427	1377	11.01	4.59	0.74	0.85
6	A	1405	1355	4.83	0.79	0.06	0.11
7	A	1298	1252	1.12	10.50	0.63	0.77
8	A	1224	1181	0.54	3.91	0.58	0.74
9	A	1112	1073	21.10	1.48	0.75	0.85
10	A	994	959	48.88	4.28	0.69	0.81
11	A	877	846	0.46	10.74	0.06	0.11
12	A	524	505	2.90	0.58	0.67	0.80
13	A	238	230	4.39	0.35	0.20	0.33
14	A	82	79	4.21	0.10	0.73	0.85
15	B	3129	3018	21.33	38.65	0.75	0.86
16	B	3104	2994	20.23	73.47	0.75	0.86
17	B	3066	2957	57.12	33.90	0.75	0.86
18	B	1482	1430	5.68	0.17	0.75	0.86
19	B	1398	1348	10.23	0.12	0.75	0.86
20	B	1363	1315	2.47	0.45	0.75	0.86
21	B	1240	1196	5.53	0.51	0.75	0.86
22	B	1116	1076	7.65	0.90	0.75	0.86
23	B	1074	1036	118.34	2.86	0.75	0.86
24	B	951	917	35.65	2.68	0.75	0.86
25	B	772	745	2.65	0.83	0.75	0.86
26	B	411	396	8.28	0.28	0.75	0.86
27	B	170	164	9.58	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.954
C2	0.000	1.268	0.127
C3	0.000	-1.268	0.127
F4	1.197	1.364	-0.599
F5	-1.197	-1.364	-0.599
H6	0.886	-0.008	1.607
H7	-0.886	0.008	1.607
H8	-0.823	1.280	-0.601
H9	-0.063	2.161	0.765
H10	0.823	-1.280	-0.601
H11	0.063	-2.161	0.765

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5141	1.5141	2.3886	2.3886	1.1008	1.1008	2.1753	2.1700	2.1753	2.1700
C2	1.5141		2.5367	1.4035	2.9812	2.1459	2.1361	1.0985	1.0990	2.7747	3.4886
C3	1.5141	2.5367		2.9812	1.4035	2.1361	2.1459	2.7747	3.4886	1.0985	1.0990
F4	2.3886	1.4035	2.9812		3.6291	2.6163	3.3233	2.0216	2.0212	2.6696	3.9459
F5	2.3886	2.9812	1.4035	3.6291		3.3233	2.6163	2.6696	3.9459	2.0216	2.0212
H6	1.1008	2.1459	2.1361	2.6163	3.3233		1.7727	3.0746	2.5128	2.5483	2.4535
H7	1.1008	2.1361	2.1459	3.3233	2.6163	1.7727		2.5483	2.4535	3.0746	2.5128
H8	2.1753	1.0985	2.7747	2.0216	2.6696	3.0746	2.5483		1.7945	3.0426	3.8062
H9	2.1700	1.0990	3.4886	2.0212	3.9459	2.5128	2.4535	1.7945		3.8062	4.3235
H10	2.1753	2.7747	1.0985	2.6696	2.0216	2.5483	3.0746	3.0426	3.8062		1.7945
H11	2.1700	3.4886	1.0990	3.9459	2.0212	2.4535	2.5128	3.8062	4.3235	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.844	C1	C2	H8	111.749
C1	C2	H9	111.288	C1	C3	F5	109.844
C1	C3	H10	111.749	C1	C3	H11	111.288
C2	C1	C3	113.790	C2	C1	H6	109.281
C2	C1	H7	108.514	C3	C1	H6	108.514
C3	C1	H7	109.281	F4	C2	H8	107.172
F4	C2	H9	107.108	F5	C3	H10	107.172
F5	C3	H11	107.108	H6	C1	H7	107.261
H8	C2	H9	109.490	H10	C3	H11	109.490

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.426
2	C	0.898
3	C	0.898
4	F	-0.461
5	F	-0.461
6	H	-0.201
7	H	-0.201
8	H	-0.225
9	H	-0.224
10	H	-0.225
11	H	-0.224

	x	y	z
x	5.928	0.061	0.000
y	0.061	6.556	0.000
z	0.000	0.000	5.913

<r²>	132.394
(<r²>)^1/2	11.506

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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