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	hartrees
Energy at 0K	-315.971370
Energy at 298.15K
HF Energy	-315.971370
Nuclear repulsion energy	189.520613

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	3291	2970	46.27	48.96	0.74	0.85
2	A	3235	2920	6.23	196.99	0.01	0.03
3	A	3196	2885	13.27	67.55	0.29	0.44
4	A	1658	1496	0.33	15.13	0.74	0.85
5	A	1597	1442	10.54	9.74	0.71	0.83
6	A	1578	1424	13.13	2.17	0.56	0.72
7	A	1425	1286	0.54	24.46	0.71	0.83
8	A	1355	1223	1.30	7.75	0.67	0.80
9	A	1231	1111	31.44	2.23	0.73	0.84
10	A	1110	1002	47.48	5.02	0.71	0.83
11	A	931	840	0.05	12.61	0.14	0.24
12	A	585	528	4.96	0.57	0.71	0.83
13	A	262	236	4.38	0.20	0.15	0.26
14	A	93	84	4.39	0.00	0.31	0.47
15	B	3291	2970	46.15	43.27	0.75	0.86
16	B	3244	2928	61.12	53.72	0.75	0.86
17	B	3229	2914	54.43	68.73	0.75	0.86
18	B	1660	1498	1.89	0.03	0.75	0.86
19	B	1560	1408	19.81	0.74	0.75	0.86
20	B	1524	1375	4.78	0.84	0.75	0.86
21	B	1374	1240	8.05	0.64	0.75	0.86
22	B	1225	1106	53.39	0.62	0.75	0.86
23	B	1194	1077	89.32	5.69	0.75	0.86
24	B	1048	946	24.28	3.89	0.75	0.86
25	B	851	768	4.56	1.21	0.75	0.86
26	B	445	402	9.19	0.24	0.75	0.86
27	B	205	185	12.63	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.979
C2	0.000	1.260	0.138
C3	0.000	-1.260	0.138
F4	1.144	1.296	-0.624
F5	-1.144	-1.296	-0.624
H6	0.877	-0.005	1.620
H7	-0.877	0.005	1.620
H8	-0.848	1.282	-0.533
H9	-0.012	2.147	0.760
H10	0.848	-1.282	-0.533
H11	0.012	-2.147	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5146	1.5146	2.3570	2.3570	1.0866	1.0866	2.1564	2.1578	2.1564	2.1578
C2	1.5146		2.5196	1.3747	2.9015	2.1366	2.1310	1.0818	1.0832	2.7626	3.4628
C3	1.5146	2.5196		2.9015	1.3747	2.1310	2.1366	2.7626	3.4628	1.0818	1.0832
F4	2.3570	1.3747	2.9015		3.4564	2.6072	3.2842	1.9937	1.9938	2.5965	3.8787
F5	2.3570	2.9015	1.3747	3.4564		3.2842	2.6072	2.5965	3.8787	1.9937	1.9938
H6	1.0866	2.1366	2.1310	2.6072	3.2842		1.7544	3.0446	2.4818	2.5041	2.4650
H7	1.0866	2.1310	2.1366	3.2842	2.6072	1.7544		2.5041	2.4650	3.0446	2.4818
H8	2.1564	1.0818	2.7626	1.9937	2.5965	3.0446	2.5041		1.7658	3.0746	3.7643
H9	2.1578	1.0832	3.4628	1.9938	3.8787	2.4818	2.4650	1.7658		3.7643	4.2933
H10	2.1564	2.7626	1.0818	2.5965	1.9937	2.5041	3.0446	3.0746	3.7643		1.7658
H11	2.1578	3.4628	1.0832	3.8787	1.9938	2.4650	2.4818	3.7643	4.2933	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.230	C1	C2	H8	111.213
C1	C2	H9	111.242	C1	C3	F5	109.230
C1	C3	H10	111.213	C1	C3	H11	111.242
C2	C1	C3	112.563	C2	C1	H6	109.341
C2	C1	H7	108.906	C3	C1	H6	108.906
C3	C1	H7	109.341	F4	C2	H8	107.909
F4	C2	H9	107.834	F5	C3	H10	107.909
F5	C3	H11	107.834	H6	C1	H7	107.663
H8	C2	H9	109.295	H10	C3	H11	109.295

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

using model chemistry: HF/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	-0.309
2	C	0.205
3	C	0.205
4	F	-0.421
5	F	-0.421
6	H	0.131
7	H	0.131
8	H	0.128
9	H	0.111
10	H	0.128
11	H	0.111

	x	y	z
x	4.565	-0.013	0.000
y	-0.013	5.042	0.000
z	0.000	0.000	4.594

<r²>	126.970
(<r²>)^1/2	11.268

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

using model chemistry: HF/6-31G**

States and conformations

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