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	hartrees
Energy at 0K	-317.690850
Energy at 298.15K
HF Energy	-317.690850
Nuclear repulsion energy	187.448810

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	3117	3002	44.44	53.40	0.75	0.86
2	A	3062	2950	4.25	233.96	0.01	0.03
3	A	3036	2924	12.64	74.64	0.28	0.44
4	A	1536	1479	0.32	13.49	0.74	0.85
5	A	1480	1425	7.58	7.88	0.72	0.84
6	A	1447	1394	11.60	2.36	0.36	0.53
7	A	1322	1273	0.16	20.91	0.70	0.83
8	A	1250	1204	1.09	9.32	0.70	0.83
9	A	1119	1078	16.34	2.11	0.75	0.85
10	A	995	958	52.77	4.30	0.75	0.86
11	A	871	839	0.17	9.13	0.13	0.23
12	A	530	511	4.12	0.71	0.71	0.83
13	A	235	227	3.85	0.29	0.26	0.42
14	A	87	84	3.83	0.03	0.66	0.80
15	B	3117	3003	42.42	44.68	0.75	0.86
16	B	3080	2967	42.45	75.41	0.75	0.86
17	B	3057	2945	68.51	54.97	0.75	0.86
18	B	1538	1481	2.86	0.01	0.75	0.86
19	B	1419	1367	13.03	1.77	0.75	0.86
20	B	1403	1351	2.94	0.70	0.75	0.86
21	B	1262	1216	6.50	1.22	0.75	0.86
22	B	1127	1086	14.62	0.50	0.75	0.86
23	B	1071	1031	93.66	3.54	0.75	0.86
24	B	959	923	36.80	3.63	0.75	0.86
25	B	777	748	3.61	0.86	0.75	0.86
26	B	406	391	7.28	0.46	0.75	0.86
27	B	182	175	10.74	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.981
C2	0.000	1.263	0.140
C3	0.000	-1.263	0.140
F4	1.175	1.310	-0.625
F5	-1.175	-1.310	-0.625
H6	0.884	-0.004	1.629
H7	-0.884	0.004	1.629
H8	-0.842	1.277	-0.556
H9	-0.019	2.162	0.763
H10	0.842	-1.277	-0.556
H11	0.019	-2.162	0.763

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5179	1.5179	2.3827	2.3827	1.0961	1.0961	2.1681	2.1728	2.1681	2.1728
C2	1.5179		2.5268	1.4031	2.9307	2.1463	2.1412	1.0921	1.0931	2.7649	3.4812
C3	1.5179	2.5268		2.9307	1.4031	2.1412	2.1463	2.7649	3.4812	1.0921	1.0931
F4	2.3827	1.4031	2.9307		3.5200	2.6255	3.3207	2.0185	2.0189	2.6091	3.9135
F5	2.3827	2.9307	1.4031	3.5200		3.3207	2.6255	2.6091	3.9135	2.0185	2.0189
H6	1.0961	2.1463	2.1412	2.6255	3.3207		1.7681	3.0648	2.5015	2.5288	2.4808
H7	1.0961	2.1412	2.1463	3.3207	2.6255	1.7681		2.5288	2.4808	3.0648	2.5015
H8	2.1681	1.0921	2.7649	2.0185	2.6091	3.0648	2.5288		1.7884	3.0583	3.7816
H9	2.1728	1.0931	3.4812	2.0189	3.9135	2.5015	2.4808	1.7884		3.7816	4.3235
H10	2.1681	2.7649	1.0921	2.6091	2.0185	2.5288	3.0648	3.0583	3.7816		1.7884
H11	2.1728	3.4812	1.0931	3.9135	2.0189	2.4808	2.5015	3.7816	4.3235	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.257	C1	C2	H8	111.298
C1	C2	H9	111.613	C1	C3	F5	109.257
C1	C3	H10	111.298	C1	C3	H11	111.613
C2	C1	C3	112.680	C2	C1	H6	109.326
C2	C1	H7	108.928	C3	C1	H6	108.928
C3	C1	H7	109.326	F4	C2	H8	107.333
F4	C2	H9	107.308	F5	C3	H10	107.333
F5	C3	H11	107.308	H6	C1	H7	107.520
H8	C2	H9	109.856	H10	C3	H11	109.856

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

using model chemistry: TPSSh/6-311G*

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	-0.493
2	C	-0.080
3	C	-0.080
4	F	-0.289
5	F	-0.289
6	H	0.212
7	H	0.212
8	H	0.207
9	H	0.197
10	H	0.207
11	H	0.197

	x	y	z
x	4.974	-0.033	0.000
y	-0.033	5.597	0.000
z	0.000	0.000	5.045

<r²>	129.441
(<r²>)^1/2	11.377

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

using model chemistry: TPSSh/6-311G*

States and conformations

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