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	hartrees
Energy at 0K	-317.616054
Energy at 298.15K
HF Energy	-317.616054
Nuclear repulsion energy	187.237121

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	3097	3004	38.63	56.55	0.72	0.83
2	A	3045	2954	5.06	276.56	0.00	0.01
3	A	3032	2941	5.00	45.18	0.69	0.82
4	A	1480	1435	0.76	15.04	0.73	0.84
5	A	1430	1387	9.37	9.58	0.72	0.84
6	A	1422	1380	10.18	1.82	0.45	0.62
7	A	1299	1261	0.25	21.25	0.70	0.82
8	A	1230	1193	0.96	8.71	0.71	0.83
9	A	1115	1082	20.81	1.98	0.72	0.84
10	A	1003	972	44.27	5.01	0.75	0.86
11	A	877	851	0.20	9.07	0.13	0.23
12	A	529	513	3.54	0.67	0.69	0.81
13	A	243	236	3.33	0.24	0.30	0.46
14	A	89	86	3.32	0.02	0.44	0.61
15	B	3099	3006	37.57	29.43	0.75	0.86
16	B	3079	2986	20.47	106.38	0.75	0.86
17	B	3039	2948	67.11	47.08	0.75	0.86
18	B	1484	1439	3.76	0.02	0.75	0.86
19	B	1402	1360	10.55	1.36	0.75	0.86
20	B	1377	1336	5.07	0.86	0.75	0.86
21	B	1242	1205	7.11	1.16	0.75	0.86
22	B	1115	1081	12.77	0.87	0.75	0.86
23	B	1082	1050	95.99	3.35	0.75	0.86
24	B	961	932	29.58	3.61	0.75	0.86
25	B	778	754	3.08	0.91	0.75	0.86
26	B	414	402	7.11	0.33	0.75	0.86
27	B	181	175	10.12	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.979
C2	0.000	1.262	0.134
C3	0.000	-1.262	0.134
F4	1.178	1.320	-0.618
F5	-1.178	-1.320	-0.618
H6	0.890	-0.005	1.632
H7	-0.890	0.005	1.632
H8	-0.849	1.258	-0.569
H9	-0.049	2.168	0.761
H10	0.849	-1.258	-0.569
H11	0.049	-2.168	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5187	1.5187	2.3832	2.3832	1.1040	1.1040	2.1678	2.1791	2.1678	2.1791
C2	1.5187		2.5239	1.3988	2.9361	2.1542	2.1488	1.1025	1.1028	2.7503	3.4868
C3	1.5187	2.5239		2.9361	1.3988	2.1488	2.1542	2.7503	3.4868	1.1025	1.1028
F4	2.3832	1.3988	2.9361		3.5392	2.6266	3.3270	2.0291	2.0312	2.5993	3.9167
F5	2.3832	2.9361	1.3988	3.5392		3.3270	2.6266	2.5993	3.9167	2.0291	2.0312
H6	1.1040	2.1542	2.1488	2.6266	3.3270		1.7801	3.0763	2.5218	2.5331	2.4786
H7	1.1040	2.1488	2.1542	3.3270	2.6266	1.7801		2.5331	2.4786	3.0763	2.5218
H8	2.1678	1.1025	2.7503	2.0291	2.5993	3.0763	2.5331		1.7993	3.0350	3.7828
H9	2.1791	1.1028	3.4868	2.0312	3.9167	2.5218	2.4786	1.7993		3.7828	4.3363
H10	2.1678	2.7503	1.1025	2.5993	2.0291	2.5331	3.0763	3.0350	3.7828		1.7993
H11	2.1791	3.4868	1.1028	3.9167	2.0312	2.4786	2.5218	3.7828	4.3363	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.482	C1	C2	H8	110.583
C1	C2	H9	111.466	C1	C3	F5	109.482
C1	C3	H10	110.583	C1	C3	H11	111.466
C2	C1	C3	112.394	C2	C1	H6	109.431
C2	C1	H7	109.004	C3	C1	H6	109.004
C3	C1	H7	109.431	F4	C2	H8	107.844
F4	C2	H9	108.001	F5	C3	H10	107.844
F5	C3	H11	108.001	H6	C1	H7	107.452
H8	C2	H9	109.360	H10	C3	H11	109.360

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

using model chemistry: B3LYPultrafine/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	-0.082
2	C	0.236
3	C	0.236
4	F	-0.257
5	F	-0.257
6	H	0.021
7	H	0.021
8	H	0.026
9	H	0.015
10	H	0.026
11	H	0.015

	x	y	z
x	4.935	-0.048	0.000
y	-0.048	5.583	0.000
z	0.000	0.000	4.999

<r²>	129.777
(<r²>)^1/2	11.392

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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