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	hartrees
Energy at 0K	-317.700850
Energy at 298.15K
HF Energy	-317.700850
Nuclear repulsion energy	187.322507

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	3104	3001	34.99	52.26	0.73	0.85
2	A	3051	2950	2.74	238.27	0.01	0.02
3	A	3030	2929	8.72	76.26	0.26	0.41
4	A	1510	1460	0.81	12.85	0.74	0.85
5	A	1457	1408	8.83	7.42	0.71	0.83
6	A	1436	1388	8.30	1.91	0.32	0.48
7	A	1313	1269	0.44	19.06	0.70	0.83
8	A	1244	1202	1.02	7.92	0.70	0.82
9	A	1118	1081	16.16	2.05	0.74	0.85
10	A	995	962	51.06	4.33	0.75	0.86
11	A	870	842	0.09	8.71	0.12	0.22
12	A	533	515	4.09	0.68	0.70	0.82
13	A	243	235	3.88	0.31	0.26	0.41
14	A	88	85	4.00	0.03	0.64	0.78
15	B	3104	3001	31.38	42.83	0.75	0.86
16	B	3072	2970	33.40	74.71	0.75	0.86
17	B	3047	2945	55.95	52.45	0.75	0.86
18	B	1512	1462	4.75	0.01	0.75	0.86
19	B	1412	1365	9.88	1.14	0.75	0.86
20	B	1395	1349	3.04	0.65	0.75	0.86
21	B	1258	1216	6.75	1.21	0.75	0.86
22	B	1120	1083	15.47	0.49	0.75	0.86
23	B	1071	1036	92.02	3.41	0.75	0.86
24	B	961	929	36.98	3.31	0.75	0.86
25	B	783	757	3.95	0.87	0.75	0.86
26	B	416	403	7.92	0.44	0.75	0.86
27	B	181	175	10.93	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.264	0.135
C3	0.000	-1.264	0.135
F4	1.182	1.323	-0.617
F5	-1.182	-1.323	-0.617
H6	0.883	-0.004	1.623
H7	-0.883	0.004	1.623
H8	-0.837	1.266	-0.567
H9	-0.040	2.159	0.760
H10	0.837	-1.266	-0.567
H11	0.040	-2.159	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5175	1.5175	2.3838	2.3838	1.0955	1.0955	2.1635	2.1704	2.1635	2.1704
C2	1.5175		2.5272	1.4020	2.9416	2.1454	2.1402	1.0923	1.0929	2.7552	3.4797
C3	1.5175	2.5272		2.9416	1.4020	2.1402	2.1454	2.7552	3.4797	1.0923	1.0929
F4	2.3838	1.4020	2.9416		3.5483	2.6208	3.3199	2.0206	2.0217	2.6124	3.9149
F5	2.3838	2.9416	1.4020	3.5483		3.3199	2.6208	2.6124	3.9149	2.0206	2.0217
H6	1.0955	2.1454	2.1402	2.6208	3.3199		1.7669	3.0609	2.5059	2.5274	2.4699
H7	1.0955	2.1402	2.1454	3.3199	2.6208	1.7669		2.5274	2.4699	3.0609	2.5059
H8	2.1635	1.0923	2.7552	2.0206	2.6124	3.0609	2.5274		1.7870	3.0354	3.7763
H9	2.1704	1.0929	3.4797	2.0217	3.9149	2.5059	2.4699	1.7870		3.7763	4.3193
H10	2.1635	2.7552	1.0923	2.6124	2.0206	2.5274	3.0609	3.0354	3.7763		1.7870
H11	2.1704	3.4797	1.0929	3.9149	2.0217	2.4699	2.5059	3.7763	4.3193	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.408	C1	C2	H8	110.944
C1	C2	H9	111.459	C1	C3	F5	109.408
C1	C3	H10	110.944	C1	C3	H11	111.459
C2	C1	C3	112.748	C2	C1	H6	109.320
C2	C1	H7	108.908	C3	C1	H6	108.908
C3	C1	H7	109.320	F4	C2	H8	107.559
F4	C2	H9	107.607	F5	C3	H10	107.559
F5	C3	H11	107.607	H6	C1	H7	107.503
H8	C2	H9	109.727	H10	C3	H11	109.727

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

using model chemistry: B3LYP/6-311G**

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	-0.297
2	C	0.100
3	C	0.100
4	F	-0.292
5	F	-0.292
6	H	0.119
7	H	0.119
8	H	0.115
9	H	0.107
10	H	0.115
11	H	0.107

	x	y	z
x	5.034	-0.039	0.000
y	-0.039	5.654	0.000
z	0.000	0.000	5.101

<r²>	130.096
(<r²>)^1/2	11.406

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

using model chemistry: B3LYP/6-311G**

States and conformations

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