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	hartrees
Energy at 0K	-316.952924
Energy at 298.15K
HF Energy	-315.984520
Nuclear repulsion energy	190.260007

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	3193	3001	22.82	41.56	0.75	0.85
2	A	3130	2942	6.59	196.24	0.00	0.01
3	A	3122	2935	0.43	37.98	0.53	0.70
4	A	1553	1460	0.96	12.88	0.73	0.84
5	A	1494	1404	7.84	7.61	0.74	0.85
6	A	1473	1384	9.72	1.44	0.59	0.74
7	A	1348	1267	0.45	20.31	0.70	0.83
8	A	1280	1203	0.57	6.28	0.63	0.77
9	A	1161	1091	27.97	1.22	0.74	0.85
10	A	1050	987	29.62	4.37	0.65	0.79
11	A	913	859	0.00	9.65	0.11	0.20
12	A	552	519	2.85	0.51	0.67	0.80
13	A	255	240	3.46	0.16	0.24	0.39
14	A	85	80	2.76	0.02	0.67	0.80
15	B	3199	3006	24.46	10.95	0.75	0.86
16	B	3183	2991	8.01	85.40	0.75	0.86
17	B	3125	2938	57.77	32.83	0.75	0.86
18	B	1557	1463	4.09	0.01	0.75	0.86
19	B	1445	1358	13.22	1.44	0.75	0.86
20	B	1417	1332	1.40	0.49	0.75	0.86
21	B	1298	1220	8.79	0.63	0.75	0.86
22	B	1154	1084	22.07	0.64	0.75	0.86
23	B	1142	1074	74.20	3.67	0.75	0.86
24	B	995	935	15.20	3.24	0.75	0.86
25	B	796	748	0.92	0.60	0.75	0.86
26	B	419	394	6.18	0.20	0.75	0.86
27	B	209	196	9.87	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.998
C2	0.000	1.243	0.141
C3	0.000	-1.243	0.141
F4	1.140	1.251	-0.635
F5	-1.140	-1.251	-0.635
H6	0.883	-0.003	1.639
H7	-0.883	0.003	1.639
H8	-0.866	1.247	-0.520
H9	-0.010	2.148	0.750
H10	0.866	-1.247	-0.520
H11	0.010	-2.148	0.750

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5093	1.5093	2.3518	2.3518	1.0908	1.0908	2.1471	2.1620	2.1471	2.1620
C2	1.5093		2.4852	1.3788	2.8497	2.1383	2.1352	1.0897	1.0906	2.7176	3.4444
C3	1.5093	2.4852		2.8497	1.3788	2.1352	2.1383	2.7176	3.4444	1.0897	1.0906
F4	2.3518	1.3788	2.8497		3.3850	2.6090	3.2892	2.0088	2.0103	2.5160	3.8402
F5	2.3518	2.8497	1.3788	3.3850		3.2892	2.6090	2.5160	3.8402	2.0088	2.0103
H6	1.0908	2.1383	2.1352	2.6090	3.2892		1.7660	3.0464	2.4921	2.4918	2.4806
H7	1.0908	2.1352	2.1383	3.2892	2.6090	1.7660		2.4918	2.4806	3.0464	2.4921
H8	2.1471	1.0897	2.7176	2.0088	2.5160	3.0464	2.4918		1.7768	3.0364	3.7287
H9	2.1620	1.0906	3.4444	2.0103	3.8402	2.4921	2.4806	1.7768		3.7287	4.2953
H10	2.1471	2.7176	1.0897	2.5160	2.0088	2.4918	3.0464	3.0364	3.7287		1.7768
H11	2.1620	3.4444	1.0906	3.8402	2.0103	2.4806	2.4921	3.7287	4.2953	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.953	C1	C2	H8	110.360
C1	C2	H9	111.500	C1	C3	F5	108.953
C1	C3	H10	110.360	C1	C3	H11	111.500
C2	C1	C3	110.827	C2	C1	H6	109.591
C2	C1	H7	109.347	C3	C1	H6	109.347
C3	C1	H7	109.591	F4	C2	H8	108.363
F4	C2	H9	108.428	F5	C3	H10	108.363
F5	C3	H11	108.428	H6	C1	H7	108.090
H8	C2	H9	109.163	H10	C3	H11	109.163

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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