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	hartrees
Energy at 0K	-317.290814
Energy at 298.15K
HF Energy	-317.052482
Nuclear repulsion energy	188.470941

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	3002	35.95	47.91	0.75	0.86
2	A	3106	2948	5.66	200.30	0.01	0.02
3	A	3088	2931	6.68	53.09	0.39	0.57
4	A	1568	1488	0.67	17.00	0.73	0.84
5	A	1515	1438	6.71	10.85	0.75	0.86
6	A	1476	1401	14.72	2.50	0.67	0.80
7	A	1338	1270	0.01	26.01	0.71	0.83
8	A	1268	1204	0.92	10.38	0.71	0.83
9	A	1145	1087	19.21	1.86	0.74	0.85
10	A	1031	979	41.30	5.22	0.69	0.82
11	A	896	850	0.05	9.90	0.14	0.25
12	A	554	526	3.72	0.69	0.72	0.83
13	A	253	240	3.70	0.20	0.25	0.40
14	A	90	86	3.12	0.01	0.58	0.74
15	B	3164	3003	39.69	31.06	0.75	0.86
16	B	3135	2976	19.38	80.21	0.75	0.86
17	B	3103	2945	68.59	44.39	0.75	0.86
18	B	1571	1491	2.82	0.06	0.75	0.86
19	B	1449	1376	14.11	2.69	0.75	0.86
20	B	1430	1357	5.07	0.93	0.75	0.86
21	B	1279	1214	6.96	1.07	0.75	0.86
22	B	1154	1096	18.04	0.68	0.75	0.86
23	B	1111	1055	77.78	4.39	0.75	0.86
24	B	989	939	25.69	4.10	0.75	0.86
25	B	799	758	2.29	0.88	0.75	0.86
26	B	420	398	7.03	0.29	0.75	0.86
27	B	203	193	11.09	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.997
C2	0.000	1.256	0.147
C3	0.000	-1.256	0.147
F4	1.154	1.272	-0.640
F5	-1.154	-1.272	-0.640
H6	0.884	-0.004	1.643
H7	-0.884	0.004	1.643
H8	-0.864	1.271	-0.521
H9	-0.002	2.159	0.764
H10	0.864	-1.271	-0.521
H11	0.002	-2.159	0.764

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5163	1.5163	2.3728	2.3728	1.0953	1.0953	2.1601	2.1710	2.1601	2.1710
C2	1.5163		2.5118	1.3974	2.8884	2.1462	2.1420	1.0923	1.0936	2.7531	3.4698
C3	1.5163	2.5118		2.8884	1.3974	2.1420	2.1462	2.7531	3.4698	1.0923	1.0936
F4	2.3728	1.3974	2.8884		3.4357	2.6294	3.3134	2.0222	2.0239	2.5627	3.8820
F5	2.3728	2.8884	1.3974	3.4357		3.3134	2.6294	2.5627	3.8820	2.0222	2.0239
H6	1.0953	2.1462	2.1420	2.6294	3.3134		1.7685	3.0602	2.4966	2.5080	2.4888
H7	1.0953	2.1420	2.1462	3.3134	2.6294	1.7685		2.5080	2.4888	3.0602	2.4966
H8	2.1601	1.0923	2.7531	2.0222	2.5627	3.0602	2.5080		1.7838	3.0744	3.7638
H9	2.1710	1.0936	3.4698	2.0239	3.8820	2.4966	2.4888	1.7838		3.7638	4.3172
H10	2.1601	2.7531	1.0923	2.5627	2.0222	2.5080	3.0602	3.0744	3.7638		1.7838
H11	2.1710	3.4698	1.0936	3.8820	2.0239	2.4888	2.4966	3.7638	4.3172	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.983	C1	C2	H8	110.751
C1	C2	H9	111.553	C1	C3	F5	108.983
C1	C3	H10	110.751	C1	C3	H11	111.553
C2	C1	C3	111.838	C2	C1	H6	109.477
C2	C1	H7	109.144	C3	C1	H6	109.144
C3	C1	H7	109.477	F4	C2	H8	107.999
F4	C2	H9	108.063	F5	C3	H10	107.999
F5	C3	H11	108.063	H6	C1	H7	107.667
H8	C2	H9	109.385	H10	C3	H11	109.385

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.355
2	C	0.050
3	C	0.050
4	F	-0.338
5	F	-0.338
6	H	0.161
7	H	0.161
8	H	0.160
9	H	0.145
10	H	0.160
11	H	0.145

	x	y	z
x	4.741	0.003	0.000
y	0.003	5.243	0.000
z	0.000	0.000	4.747

<r²>	126.960
(<r²>)^1/2	11.268

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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