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	hartrees
Energy at 0K	-317.311495
Energy at 298.15K
HF Energy	-317.061602
Nuclear repulsion energy	188.570962

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	3161	3161	35.66	48.16	0.75	0.86
2	A	3103	3103	6.19	214.63	0.00	0.01
3	A	3090	3090	5.44	43.71	0.54	0.70
4	A	1553	1553	0.85	16.41	0.73	0.84
5	A	1500	1500	6.62	10.49	0.75	0.86
6	A	1469	1469	13.65	2.33	0.67	0.81
7	A	1333	1333	0.03	25.43	0.71	0.83
8	A	1264	1264	0.89	9.61	0.70	0.83
9	A	1142	1142	20.58	1.78	0.75	0.85
10	A	1030	1030	39.82	5.24	0.70	0.82
11	A	894	894	0.04	10.02	0.14	0.24
12	A	551	551	3.75	0.68	0.71	0.83
13	A	249	249	3.54	0.20	0.24	0.39
14	A	90	90	3.03	0.01	0.60	0.75
15	B	3163	3163	39.98	26.03	0.75	0.86
16	B	3140	3140	16.04	86.07	0.75	0.86
17	B	3099	3099	70.80	41.18	0.75	0.86
18	B	1557	1557	3.04	0.06	0.75	0.86
19	B	1443	1443	13.52	2.37	0.75	0.86
20	B	1421	1421	4.45	0.86	0.75	0.86
21	B	1276	1276	7.06	0.96	0.75	0.86
22	B	1149	1149	19.06	0.67	0.75	0.86
23	B	1110	1110	78.30	4.33	0.75	0.86
24	B	986	986	23.78	4.01	0.75	0.86
25	B	794	794	2.22	0.85	0.75	0.86
26	B	420	420	7.02	0.28	0.75	0.86
27	B	199	199	11.15	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.997
C2	0.000	1.255	0.147
C3	0.000	-1.255	0.147
F4	1.154	1.272	-0.640
F5	-1.154	-1.272	-0.640
H6	0.883	-0.004	1.642
H7	-0.883	0.004	1.642
H8	-0.864	1.267	-0.519
H9	-0.005	2.156	0.764
H10	0.864	-1.267	-0.519
H11	0.005	-2.156	0.764

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5156	1.5156	2.3723	2.3723	1.0936	1.0936	2.1566	2.1689	2.1566	2.1689
C2	1.5156		2.5100	1.3969	2.8873	2.1450	2.1397	1.0914	1.0924	2.7481	3.4667
C3	1.5156	2.5100		2.8873	1.3969	2.1397	2.1450	2.7481	3.4667	1.0914	1.0924
F4	2.3723	1.3969	2.8873		3.4352	2.6286	3.3110	2.0220	2.0242	2.5585	3.8786
F5	2.3723	2.8873	1.3969	3.4352		3.3110	2.6286	2.5585	3.8786	2.0220	2.0242
H6	1.0936	2.1450	2.1397	2.6286	3.3110		1.7656	3.0563	2.4958	2.5033	2.4842
H7	1.0936	2.1397	2.1450	3.3110	2.6286	1.7656		2.5033	2.4842	3.0563	2.4958
H8	2.1566	1.0914	2.7481	2.0220	2.5585	3.0563	2.5033		1.7820	3.0676	3.7582
H9	2.1689	1.0924	3.4667	2.0242	3.8786	2.4958	2.4842	1.7820		3.7582	4.3127
H10	2.1566	2.7481	1.0914	2.5585	2.0220	2.5033	3.0563	3.0676	3.7582		1.7820
H11	2.1689	3.4667	1.0924	3.8786	2.0242	2.4842	2.4958	3.7582	4.3127	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.014	C1	C2	H8	110.581
C1	C2	H9	111.507	C1	C3	F5	109.014
C1	C3	H10	110.581	C1	C3	H11	111.507
C2	C1	C3	111.802	C2	C1	H6	109.530
C2	C1	H7	109.116	C3	C1	H6	109.116
C3	C1	H7	109.530	F4	C2	H8	108.078
F4	C2	H9	108.190	F5	C3	H10	108.078
F5	C3	H11	108.190	H6	C1	H7	107.655
H8	C2	H9	109.377	H10	C3	H11	109.377

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	-0.269
2	C	0.143
3	C	0.143
4	F	-0.341
5	F	-0.341
6	H	0.118
7	H	0.118
8	H	0.116
9	H	0.099
10	H	0.116
11	H	0.099

	x	y	z
x	4.788	0.002	0.000
y	0.002	5.309	0.000
z	0.000	0.000	4.800

<r²>	126.850
(<r²>)^1/2	11.263

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)