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	hartrees
Energy at 0K	-317.731921
Energy at 298.15K
HF Energy	-317.731921
Nuclear repulsion energy	187.183342

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	3096	2997	34.97	48.45	0.71	0.83
2	A	3045	2949	3.98	285.55	0.01	0.02
3	A	3029	2933	6.51	64.58	0.32	0.49
4	A	1521	1473	0.33	10.30	0.72	0.83
5	A	1463	1417	6.32	6.01	0.75	0.85
6	A	1430	1385	7.79	1.59	0.15	0.27
7	A	1310	1269	0.47	13.89	0.67	0.80
8	A	1238	1198	0.91	5.86	0.66	0.80
9	A	1120	1084	17.04	1.75	0.72	0.84
10	A	994	963	49.29	4.13	0.75	0.86
11	A	866	839	0.04	9.69	0.09	0.17
12	A	522	506	3.21	0.63	0.67	0.80
13	A	235	228	3.76	0.29	0.29	0.44
14	A	86	83	3.63	0.06	0.71	0.83
15	B	3096	2998	30.89	35.25	0.75	0.86
16	B	3072	2974	26.25	83.18	0.75	0.86
17	B	3040	2944	61.19	43.09	0.75	0.86
18	B	1520	1471	3.06	0.08	0.75	0.86
19	B	1404	1359	10.53	0.61	0.75	0.86
20	B	1390	1346	1.13	0.41	0.75	0.86
21	B	1251	1211	6.17	1.03	0.75	0.86
22	B	1116	1081	14.55	0.56	0.75	0.86
23	B	1068	1034	103.44	2.87	0.75	0.86
24	B	954	924	31.42	3.00	0.75	0.86
25	B	776	751	3.04	0.93	0.75	0.86
26	B	405	392	7.50	0.33	0.75	0.86
27	B	171	165	9.26	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.965
C2	0.000	1.264	0.127
C3	0.000	-1.264	0.127
F4	1.192	1.340	-0.604
F5	-1.192	-1.340	-0.604
H6	0.883	-0.005	1.612
H7	-0.883	0.005	1.612
H8	-0.823	1.267	-0.590
H9	-0.055	2.158	0.753
H10	0.823	-1.267	-0.590
H11	0.055	-2.158	0.753

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5164	1.5164	2.3830	2.3830	1.0944	1.0944	2.1679	2.1687	2.1679	2.1687
C2	1.5164		2.5282	1.4006	2.9561	2.1433	2.1374	1.0918	1.0923	2.7561	3.4790
C3	1.5164	2.5282		2.9561	1.4006	2.1374	2.1433	2.7561	3.4790	1.0918	1.0923
F4	2.3830	1.4006	2.9561		3.5874	2.6105	3.3162	2.0164	2.0161	2.6328	3.9205
F5	2.3830	2.9561	1.4006	3.5874		3.3162	2.6105	2.6328	3.9205	2.0164	2.0161
H6	1.0944	2.1433	2.1374	2.6105	3.3162		1.7654	3.0619	2.5087	2.5386	2.4611
H7	1.0944	2.1374	2.1433	3.3162	2.6105	1.7654		2.5386	2.4611	3.0619	2.5087
H8	2.1679	1.0918	2.7561	2.0164	2.6328	3.0619	2.5386		1.7857	3.0207	3.7816
H9	2.1687	1.0923	3.4790	2.0161	3.9205	2.5087	2.4611	1.7857		3.7816	4.3167
H10	2.1679	2.7561	1.0918	2.6328	2.0164	2.5386	3.0619	3.0207	3.7816		1.7857
H11	2.1687	3.4790	1.0923	3.9205	2.0161	2.4611	2.5087	3.7816	4.3167	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.491	C1	C2	H8	111.402
C1	C2	H9	111.440	C1	C3	F5	109.491
C1	C3	H10	111.402	C1	C3	H11	111.440
C2	C1	C3	112.943	C2	C1	H6	109.288
C2	C1	H7	108.827	C3	C1	H6	108.827
C3	C1	H7	109.288	F4	C2	H8	107.349
F4	C2	H9	107.300	F5	C3	H10	107.349
F5	C3	H11	107.300	H6	C1	H7	107.525
H8	C2	H9	109.690	H10	C3	H11	109.690

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

using model chemistry: TPSSh/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	-0.140
2	C	0.152
3	C	0.152
4	F	-0.253
5	F	-0.253
6	H	0.067
7	H	0.067
8	H	0.051
9	H	0.054
10	H	0.051
11	H	0.054

	x	y	z
x	5.446	0.006	0.000
y	0.006	6.159	0.000
z	0.000	0.000	5.500

<r²>	130.773
(<r²>)^1/2	11.436

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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