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	hartrees
Energy at 0K	-317.489238
Energy at 298.15K
HF Energy	-317.186320
Nuclear repulsion energy	187.410850

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	3149	3005	27.26	45.79	0.74	0.85
2	A	3092	2951	3.47	242.41	0.01	0.03
3	A	3067	2926	7.22	85.80	0.17	0.29
4	A	1534	1464	0.57	11.56	0.73	0.84
5	A	1473	1405	9.61	6.17	0.73	0.84
6	A	1458	1391	8.30	1.77	0.39	0.56
7	A	1330	1269	0.40	18.86	0.70	0.82
8	A	1260	1202	0.98	7.40	0.65	0.79
9	A	1134	1082	15.67	2.01	0.74	0.85
10	A	1001	955	54.19	4.81	0.72	0.84
11	A	878	838	0.45	9.50	0.10	0.18
12	A	542	517	4.10	0.72	0.72	0.83
13	A	247	235	4.26	0.39	0.21	0.34
14	A	85	81	4.58	0.05	0.72	0.84
15	B	3149	3005	23.41	42.27	0.75	0.86
16	B	3114	2972	27.06	65.17	0.75	0.86
17	B	3089	2947	51.56	46.59	0.75	0.86
18	B	1534	1464	4.15	0.03	0.75	0.86
19	B	1434	1368	12.74	0.85	0.75	0.86
20	B	1414	1349	3.63	1.05	0.75	0.86
21	B	1277	1218	5.36	1.18	0.75	0.86
22	B	1135	1083	12.13	0.73	0.75	0.86
23	B	1082	1032	97.47	3.42	0.75	0.86
24	B	968	924	44.08	3.45	0.75	0.86
25	B	790	754	4.52	1.14	0.75	0.86
26	B	421	402	8.67	0.47	0.75	0.86
27	B	184	175	10.90	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.968
C2	0.000	1.264	0.136
C3	0.000	-1.264	0.136
F4	1.181	1.333	-0.615
F5	-1.181	-1.333	-0.615
H6	0.881	-0.007	1.613
H7	-0.881	0.007	1.613
H8	-0.833	1.278	-0.565
H9	-0.037	2.151	0.767
H10	0.833	-1.278	-0.565
H11	0.037	-2.151	0.767

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5128	1.5128	2.3832	2.3832	1.0923	1.0923	2.1629	2.1606	2.1629	2.1606
C2	1.5128		2.5272	1.4016	2.9503	2.1387	2.1299	1.0889	1.0895	2.7653	3.4726
C3	1.5128	2.5272		2.9503	1.4016	2.1299	2.1387	2.7653	3.4726	1.0889	1.0895
F4	2.3832	1.4016	2.9503		3.5627	2.6180	3.3133	2.0154	2.0153	2.6355	3.9195
F5	2.3832	2.9503	1.4016	3.5627		3.3133	2.6180	2.6355	3.9195	2.0154	2.0153
H6	1.0923	2.1387	2.1299	2.6180	3.3133		1.7626	3.0557	2.4935	2.5225	2.4544
H7	1.0923	2.1299	2.1387	3.3133	2.6180	1.7626		2.5225	2.4544	3.0557	2.4935
H8	2.1629	1.0889	2.7653	2.0154	2.6355	3.0557	2.5225		1.7805	3.0516	3.7804
H9	2.1606	1.0895	3.4726	2.0153	3.9195	2.4935	2.4544	1.7805		3.7804	4.3026
H10	2.1629	2.7653	1.0889	2.6355	2.0154	2.5225	3.0557	3.0516	3.7804		1.7805
H11	2.1606	3.4726	1.0895	3.9195	2.0153	2.4544	2.4935	3.7804	4.3026	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.658	C1	C2	H8	111.436
C1	C2	H9	111.217	C1	C3	F5	109.658
C1	C3	H10	111.436	C1	C3	H11	111.217
C2	C1	C3	113.286	C2	C1	H6	109.303
C2	C1	H7	108.611	C3	C1	H6	108.611
C3	C1	H7	109.303	F4	C2	H8	107.383
F4	C2	H9	107.342	F5	C3	H10	107.383
F5	C3	H11	107.342	H6	C1	H7	107.573
H8	C2	H9	109.645	H10	C3	H11	109.645

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

using model chemistry: B2PLYP=FULL/TZVP

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

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

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