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	hartrees
Energy at 0K	-317.296371
Energy at 298.15K
HF Energy	-317.052505
Nuclear repulsion energy	188.521848

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	3162	2999	35.97	47.84	0.75	0.86
2	A	3106	2946	5.64	200.38	0.01	0.02
3	A	3088	2929	6.64	52.93	0.40	0.57
4	A	1568	1487	0.68	17.01	0.73	0.84
5	A	1515	1437	6.76	10.82	0.75	0.86
6	A	1477	1401	14.66	2.51	0.67	0.80
7	A	1339	1270	0.01	26.02	0.71	0.83
8	A	1269	1203	0.92	10.35	0.71	0.83
9	A	1145	1086	19.23	1.86	0.74	0.85
10	A	1032	979	41.18	5.22	0.69	0.82
11	A	896	850	0.04	9.87	0.14	0.25
12	A	554	525	3.71	0.69	0.72	0.83
13	A	253	240	3.70	0.20	0.25	0.39
14	A	90	85	3.12	0.01	0.58	0.73
15	B	3164	3000	39.66	30.92	0.75	0.86
16	B	3136	2974	19.29	80.36	0.75	0.86
17	B	3103	2943	68.62	44.30	0.75	0.86
18	B	1571	1490	2.86	0.06	0.75	0.86
19	B	1450	1375	14.13	2.69	0.75	0.86
20	B	1430	1356	5.02	0.92	0.75	0.86
21	B	1280	1214	6.98	1.07	0.75	0.86
22	B	1154	1095	18.11	0.68	0.75	0.86
23	B	1112	1054	77.95	4.38	0.75	0.86
24	B	990	939	25.56	4.09	0.75	0.86
25	B	799	758	2.29	0.87	0.75	0.86
26	B	420	398	7.02	0.29	0.75	0.86
27	B	203	193	11.08	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.996
C2	0.000	1.255	0.147
C3	0.000	-1.255	0.147
F4	1.155	1.272	-0.639
F5	-1.155	-1.272	-0.639
H6	0.884	-0.004	1.643
H7	-0.884	0.004	1.643
H8	-0.864	1.270	-0.522
H9	-0.003	2.158	0.764
H10	0.864	-1.270	-0.522
H11	0.003	-2.158	0.764

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5158	1.5158	2.3720	2.3720	1.0952	1.0952	2.1595	2.1706	2.1595	2.1706
C2	1.5158		2.5108	1.3969	2.8878	2.1457	2.1416	1.0922	1.0935	2.7516	3.4688
C3	1.5158	2.5108		2.8878	1.3969	2.1416	2.1457	2.7516	3.4688	1.0922	1.0935
F4	2.3720	1.3969	2.8878		3.4359	2.6282	3.3125	2.0217	2.0235	2.5616	3.8809
F5	2.3720	2.8878	1.3969	3.4359		3.3125	2.6282	2.5616	3.8809	2.0217	2.0235
H6	1.0952	2.1457	2.1416	2.6282	3.3125		1.7683	3.0596	2.4965	2.5078	2.4880
H7	1.0952	2.1416	2.1457	3.3125	2.6282	1.7683		2.5078	2.4880	3.0596	2.4965
H8	2.1595	1.0922	2.7516	2.0217	2.5616	3.0596	2.5078		1.7836	3.0720	3.7626
H9	2.1706	1.0935	3.4688	2.0235	3.8809	2.4965	2.4880	1.7836		3.7626	4.3162
H10	2.1595	2.7516	1.0922	2.5616	2.0217	2.5078	3.0596	3.0720	3.7626		1.7836
H11	2.1706	3.4688	1.0935	3.8809	2.0235	2.4880	2.4965	3.7626	4.3162	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.986	C1	C2	H8	110.745
C1	C2	H9	111.556	C1	C3	F5	108.986
C1	C3	H10	110.745	C1	C3	H11	111.556
C2	C1	C3	111.828	C2	C1	H6	109.476
C2	C1	H7	109.152	C3	C1	H6	109.152
C3	C1	H7	109.476	F4	C2	H8	108.002
F4	C2	H9	108.069	F5	C3	H10	108.002
F5	C3	H11	108.069	H6	C1	H7	107.664
H8	C2	H9	109.378	H10	C3	H11	109.378

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

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

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