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	hartrees
Energy at 0K	-317.340844
Energy at 298.15K
HF Energy	-317.084427
Nuclear repulsion energy	186.782955

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	3178	3027	23.14	47.57	0.75	0.86
2	A	3115	2967	4.19	225.17	0.02	0.04
3	A	3082	2935	9.01	94.42	0.15	0.26
4	A	1539	1466	0.25	11.61	0.75	0.86
5	A	1484	1413	9.35	7.00	0.74	0.85
6	A	1445	1376	10.43	1.49	0.33	0.49
7	A	1323	1260	0.31	16.95	0.70	0.82
8	A	1247	1187	0.88	6.47	0.67	0.81
9	A	1128	1075	15.54	1.75	0.74	0.85
10	A	994	947	56.08	5.99	0.65	0.79
11	A	880	838	1.05	10.64	0.08	0.15
12	A	536	510	3.95	0.72	0.67	0.80
13	A	245	233	5.08	0.28	0.20	0.34
14	A	84	80	4.95	0.09	0.74	0.85
15	B	3178	3027	20.51	50.04	0.75	0.86
16	B	3134	2984	29.27	60.49	0.75	0.86
17	B	3112	2964	47.16	48.91	0.75	0.86
18	B	1538	1465	3.65	0.07	0.75	0.86
19	B	1432	1363	10.87	0.52	0.75	0.86
20	B	1405	1338	7.40	1.13	0.75	0.86
21	B	1260	1200	5.82	0.96	0.75	0.86
22	B	1135	1081	9.82	1.26	0.75	0.86
23	B	1077	1025	103.00	3.31	0.75	0.86
24	B	962	916	50.89	3.76	0.75	0.86
25	B	790	752	5.07	1.09	0.75	0.86
26	B	418	398	8.93	0.39	0.75	0.86
27	B	179	170	11.72	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.968
C2	0.000	1.265	0.134
C3	0.000	-1.265	0.134
F4	1.198	1.333	-0.611
F5	-1.198	-1.333	-0.611
H6	0.883	-0.005	1.615
H7	-0.883	0.005	1.615
H8	-0.821	1.279	-0.583
H9	-0.037	2.159	0.759
H10	0.821	-1.279	-0.583
H11	0.037	-2.159	0.759

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5155	1.5155	2.3881	2.3881	1.0945	1.0945	2.1719	2.1691	2.1719	2.1691
C2	1.5155		2.5306	1.4118	2.9562	2.1416	2.1356	1.0904	1.0910	2.7683	3.4808
C3	1.5155	2.5306		2.9562	1.4118	2.1356	2.1416	2.7683	3.4808	1.0904	1.0910
F4	2.3881	1.4118	2.9562		3.5839	2.6156	3.3233	2.0200	2.0202	2.6393	3.9262
F5	2.3881	2.9562	1.4118	3.5839		3.3233	2.6156	2.6393	3.9262	2.0200	2.0202
H6	1.0945	2.1416	2.1356	2.6156	3.3233		1.7661	3.0635	2.5020	2.5411	2.4671
H7	1.0945	2.1356	2.1416	3.3233	2.6156	1.7661		2.5411	2.4671	3.0635	2.5020
H8	2.1719	1.0904	2.7683	2.0200	2.6393	3.0635	2.5411		1.7862	3.0407	3.7891
H9	2.1691	1.0910	3.4808	2.0202	3.9262	2.5020	2.4671	1.7862		3.7891	4.3180
H10	2.1719	2.7683	1.0904	2.6393	2.0200	2.5411	3.0635	3.0407	3.7891		1.7862
H11	2.1691	3.4808	1.0910	3.9262	2.0202	2.4671	2.5020	3.7891	4.3180	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.282	C1	C2	H8	111.877
C1	C2	H9	111.609	C1	C3	F5	109.282
C1	C3	H10	111.877	C1	C3	H11	111.609
C2	C1	C3	113.211	C2	C1	H6	109.215
C2	C1	H7	108.742	C3	C1	H6	108.742
C3	C1	H7	109.215	F4	C2	H8	106.965
F4	C2	H9	106.942	F5	C3	H10	106.965
F5	C3	H11	106.942	H6	C1	H7	107.564
H8	C2	H9	109.934	H10	C3	H11	109.934

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

using model chemistry: B2PLYP/6-31+G**

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	-0.306
2	C	0.057
3	C	0.057
4	F	-0.354
5	F	-0.354
6	H	0.161
7	H	0.161
8	H	0.154
9	H	0.135
10	H	0.154
11	H	0.135

	x	y	z
x	5.401	0.051	0.000
y	0.051	5.852	0.000
z	0.000	0.000	5.373

<r²>	131.503
(<r²>)^1/2	11.467

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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