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	hartrees
Energy at 0K	-317.628595
Energy at 298.15K
HF Energy	-317.628595
Nuclear repulsion energy	188.594284

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	3132	3132	28.78	48.33	0.67	0.80
2	A	3080	3080	3.55	291.01	0.01	0.01
3	A	3067	3067	4.42	57.02	0.35	0.52
4	A	1516	1516	0.52	9.78	0.71	0.83
5	A	1453	1453	8.34	5.11	0.74	0.85
6	A	1434	1434	7.94	1.28	0.12	0.22
7	A	1317	1317	0.92	14.28	0.67	0.80
8	A	1246	1246	0.46	5.28	0.62	0.76
9	A	1134	1134	26.00	1.84	0.71	0.83
10	A	1021	1021	43.69	3.84	0.73	0.84
11	A	887	887	0.02	9.31	0.09	0.17
12	A	533	533	3.13	0.59	0.70	0.82
13	A	242	242	4.00	0.29	0.24	0.39
14	A	85	85	3.82	0.05	0.75	0.85
15	B	3134	3134	25.88	25.79	0.75	0.86
16	B	3114	3114	18.39	87.08	0.75	0.86
17	B	3075	3075	57.97	38.56	0.75	0.86
18	B	1515	1515	5.24	0.10	0.75	0.86
19	B	1416	1416	11.82	0.36	0.75	0.86
20	B	1390	1390	1.68	0.56	0.75	0.86
21	B	1264	1264	6.76	0.83	0.75	0.86
22	B	1126	1126	14.47	0.74	0.75	0.86
23	B	1102	1102	119.77	2.97	0.75	0.86
24	B	968	968	22.85	2.73	0.75	0.86
25	B	785	785	2.00	0.76	0.75	0.86
26	B	414	414	7.65	0.31	0.75	0.86
27	B	179	179	9.27	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.254	0.126
C3	0.000	-1.254	0.126
F4	1.178	1.330	-0.601
F5	-1.178	-1.330	-0.601
H6	0.879	-0.005	1.606
H7	-0.879	0.005	1.606
H8	-0.826	1.256	-0.583
H9	-0.059	2.145	0.750
H10	0.826	-1.256	-0.583
H11	0.059	-2.145	0.750

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5063	1.5063	2.3652	2.3652	1.0904	1.0904	2.1545	2.1564	2.1545	2.1564
C2	1.5063		2.5089	1.3864	2.9318	2.1323	2.1266	1.0887	1.0888	2.7363	3.4568
C3	1.5063	2.5089		2.9318	1.3864	2.1266	2.1323	2.7363	3.4568	1.0887	1.0888
F4	2.3652	1.3864	2.9318		3.5530	2.5964	3.2948	2.0047	2.0049	2.6099	3.8926
F5	2.3652	2.9318	1.3864	3.5530		3.2948	2.5964	2.6099	3.8926	2.0047	2.0049
H6	1.0904	2.1323	2.1266	2.5964	3.2948		1.7576	3.0474	2.4972	2.5220	2.4466
H7	1.0904	2.1266	2.1323	3.2948	2.5964	1.7576		2.5220	2.4466	3.0474	2.4972
H8	2.1545	1.0887	2.7363	2.0047	2.6099	3.0474	2.5220		1.7762	3.0060	3.7588
H9	2.1564	1.0888	3.4568	2.0049	3.8926	2.4972	2.4466	1.7762		3.7588	4.2921
H10	2.1545	2.7363	1.0887	2.6099	2.0047	2.5220	3.0474	3.0060	3.7588		1.7762
H11	2.1564	3.4568	1.0888	3.8926	2.0049	2.4466	2.4972	3.7588	4.2921	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.627	C1	C2	H8	111.230
C1	C2	H9	111.372	C1	C3	F5	109.627
C1	C3	H10	111.230	C1	C3	H11	111.372
C2	C1	C3	112.770	C2	C1	H6	109.353
C2	C1	H7	108.907	C3	C1	H6	108.907
C3	C1	H7	109.353	F4	C2	H8	107.577
F4	C2	H9	107.583	F5	C3	H10	107.577
F5	C3	H11	107.583	H6	C1	H7	107.407
H8	C2	H9	109.310	H10	C3	H11	109.310

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

using model chemistry: B1B95/Def2TZVPP

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	-0.171
2	C	0.062
3	C	0.062
4	F	-0.245
5	F	-0.245
6	H	0.087
7	H	0.087
8	H	0.093
9	H	0.088
10	H	0.093
11	H	0.088

	x	y	z
x	5.473	0.010	0.000
y	0.010	6.134	0.000
z	0.000	0.000	5.511

<r²>	129.039
(<r²>)^1/2	11.360

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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