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	hartrees
Energy at 0K	-317.548085
Energy at 298.15K
HF Energy	-317.188752
Nuclear repulsion energy	187.566527

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	3135	3008	23.15	40.66	0.72	0.84
2	A	3084	2959	3.91	270.86	0.01	0.03
3	A	3059	2934	6.71	92.74	0.14	0.24
4	A	1532	1470	0.47	7.35	0.73	0.84
5	A	1471	1411	8.43	4.20	0.74	0.85
6	A	1440	1381	6.99	0.80	0.08	0.15
7	A	1324	1271	0.85	10.00	0.61	0.76
8	A	1251	1200	0.91	3.72	0.58	0.73
9	A	1130	1084	15.67	1.36	0.75	0.86
10	A	999	959	53.21	4.57	0.63	0.77
11	A	879	843	0.35	11.54	0.06	0.11
12	A	533	512	3.20	0.57	0.64	0.78
13	A	245	235	4.45	0.38	0.17	0.29
14	A	83	80	4.31	0.10	0.72	0.84
15	B	3135	3007	19.49	39.42	0.75	0.86
16	B	3103	2977	28.57	57.02	0.75	0.86
17	B	3080	2955	44.02	41.13	0.75	0.86
18	B	1530	1468	5.01	0.17	0.75	0.86
19	B	1422	1364	9.38	0.06	0.75	0.86
20	B	1402	1345	2.64	0.39	0.75	0.86
21	B	1264	1213	6.25	0.51	0.75	0.86
22	B	1129	1084	9.99	0.80	0.75	0.86
23	B	1078	1034	106.86	2.91	0.75	0.86
24	B	963	924	41.68	2.77	0.75	0.86
25	B	787	755	3.79	0.93	0.75	0.86
26	B	418	401	8.36	0.27	0.75	0.86
27	B	175	168	10.02	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.261	0.127
C3	0.000	-1.261	0.127
F4	1.193	1.341	-0.600
F5	-1.193	-1.341	-0.600
H6	0.880	-0.006	1.603
H7	-0.880	0.006	1.603
H8	-0.817	1.266	-0.591
H9	-0.057	2.149	0.753
H10	0.817	-1.266	-0.591
H11	0.057	-2.149	0.753

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5104	1.5104	2.3778	2.3778	1.0909	1.0909	2.1616	2.1594	2.1616	2.1594
C2	1.5104		2.5212	1.3997	2.9535	2.1350	2.1283	1.0876	1.0880	2.7508	3.4668
C3	1.5104	2.5212		2.9535	1.3997	2.1283	2.1350	2.7508	3.4668	1.0876	1.0880
F4	2.3778	1.3997	2.9535		3.5907	2.6018	3.3075	2.0115	2.0115	2.6345	3.9118
F5	2.3778	2.9535	1.3997	3.5907		3.3075	2.6018	2.6345	3.9118	2.0115	2.0115
H6	1.0909	2.1350	2.1283	2.6018	3.3075		1.7601	3.0517	2.4988	2.5317	2.4482
H7	1.0909	2.1283	2.1350	3.3075	2.6018	1.7601		2.5317	2.4482	3.0517	2.4988
H8	2.1616	1.0876	2.7508	2.0115	2.6345	3.0517	2.5317		1.7782	3.0133	3.7724
H9	2.1594	1.0880	3.4668	2.0115	3.9118	2.4988	2.4482	1.7782		3.7724	4.2991
H10	2.1616	2.7508	1.0876	2.6345	2.0115	2.5317	3.0517	3.0133	3.7724		1.7782
H11	2.1594	3.4668	1.0880	3.9118	2.0115	2.4482	2.4988	3.7724	4.2991	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.534	C1	C2	H8	111.580
C1	C2	H9	111.379	C1	C3	F5	109.534
C1	C3	H10	111.580	C1	C3	H11	111.379
C2	C1	C3	113.156	C2	C1	H6	109.255
C2	C1	H7	108.736	C3	C1	H6	108.736
C3	C1	H7	109.255	F4	C2	H8	107.275
F4	C2	H9	107.256	F5	C3	H10	107.275
F5	C3	H11	107.256	H6	C1	H7	107.552
H8	C2	H9	109.638	H10	C3	H11	109.638

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

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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