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	hartrees
Energy at 0K	-317.447222
Energy at 298.15K
HF Energy	-317.447222
Nuclear repulsion energy	186.293171

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	3042	3016	48.38	55.71	0.71	0.83
2	A	2991	2965	9.62	283.44	0.01	0.02
3	A	2979	2954	2.19	61.25	0.43	0.60
4	A	1452	1439	0.60	15.67	0.73	0.84
5	A	1403	1391	6.76	9.86	0.74	0.85
6	A	1395	1383	12.72	2.06	0.47	0.64
7	A	1277	1266	0.10	21.38	0.70	0.82
8	A	1207	1197	0.87	9.30	0.71	0.83
9	A	1090	1081	17.44	1.88	0.73	0.84
10	A	974	966	48.46	4.87	0.75	0.85
11	A	857	850	0.27	8.77	0.13	0.23
12	A	520	515	3.38	0.74	0.69	0.81
13	A	241	239	3.01	0.28	0.33	0.49
14	A	88	87	3.15	0.03	0.48	0.65
15	B	3047	3021	46.56	17.02	0.75	0.86
16	B	3030	3004	17.57	130.73	0.75	0.86
17	B	2982	2956	86.29	43.68	0.75	0.86
18	B	1456	1443	3.19	0.01	0.75	0.86
19	B	1371	1359	10.91	2.06	0.75	0.86
20	B	1350	1338	4.91	0.83	0.75	0.86
21	B	1218	1208	6.11	1.45	0.75	0.86
22	B	1091	1082	11.46	0.74	0.75	0.86
23	B	1050	1041	92.19	2.79	0.75	0.86
24	B	940	932	36.05	3.70	0.75	0.86
25	B	763	756	3.49	0.96	0.75	0.86
26	B	410	407	6.72	0.37	0.75	0.86
27	B	182	180	9.31	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.977
C2	0.000	1.268	0.134
C3	0.000	-1.268	0.134
F4	1.185	1.339	-0.618
F5	-1.185	-1.339	-0.618
H6	0.892	-0.007	1.633
H7	-0.892	0.007	1.633
H8	-0.851	1.264	-0.573
H9	-0.057	2.173	0.769
H10	0.851	-1.264	-0.573
H11	0.057	-2.173	0.769

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5225	1.5225	2.3961	2.3961	1.1073	1.1073	2.1734	2.1833	2.1734	2.1833
C2	1.5225		2.5361	1.4055	2.9610	2.1603	2.1524	1.1065	1.1070	2.7630	3.4994
C3	1.5225	2.5361		2.9610	1.4055	2.1524	2.1603	2.7630	3.4994	1.1065	1.1070
F4	2.3961	1.4055	2.9610		3.5765	2.6388	3.3401	2.0380	2.0402	2.6246	3.9410
F5	2.3961	2.9610	1.4055	3.5765		3.3401	2.6388	2.6246	3.9410	2.0380	2.0402
H6	1.1073	2.1603	2.1524	2.6388	3.3401		1.7843	3.0852	2.5288	2.5392	2.4768
H7	1.1073	2.1524	2.1603	3.3401	2.6388	1.7843		2.5392	2.4768	3.0852	2.5288
H8	2.1734	1.1065	2.7630	2.0380	2.6246	3.0852	2.5392		1.8056	3.0470	3.7994
H9	2.1833	1.1070	3.4994	2.0402	3.9410	2.5288	2.4768	1.8056		3.7994	4.3469
H10	2.1734	2.7630	1.1065	2.6246	2.0380	2.5392	3.0852	3.0470	3.7994		1.8056
H11	2.1833	3.4994	1.1070	3.9410	2.0402	2.4768	2.5288	3.7994	4.3469	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.773	C1	C2	H8	110.518
C1	C2	H9	111.275	C1	C3	F5	109.773
C1	C3	H10	110.518	C1	C3	H11	111.275
C2	C1	C3	112.785	C2	C1	H6	109.447
C2	C1	H7	108.833	C3	C1	H6	108.833
C3	C1	H7	109.447	F4	C2	H8	107.861
F4	C2	H9	107.999	F5	C3	H10	107.861
F5	C3	H11	107.999	H6	C1	H7	107.349
H8	C2	H9	109.318	H10	C3	H11	109.318

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

using model chemistry: B97D3/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	-0.086
2	C	0.234
3	C	0.234
4	F	-0.251
5	F	-0.251
6	H	0.022
7	H	0.022
8	H	0.025
9	H	0.013
10	H	0.025
11	H	0.013

	x	y	z
x	5.048	-0.044	0.000
y	-0.044	5.768	0.000
z	0.000	0.000	5.127

<r²>	131.202
(<r²>)^1/2	11.454

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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