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	hartrees
Energy at 0K	-317.322846
Energy at 298.15K
HF Energy	-317.322846
Nuclear repulsion energy	187.345424

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	3149	3007	24.98	50.19	0.73	0.84
2	A	3089	2950	3.81	251.40	0.02	0.03
3	A	3068	2929	6.83	84.76	0.19	0.32
4	A	1514	1445	0.41	12.29	0.75	0.86
5	A	1456	1390	12.37	6.90	0.74	0.85
6	A	1431	1366	8.51	1.51	0.33	0.50
7	A	1314	1255	0.69	17.55	0.70	0.83
8	A	1241	1185	0.41	6.24	0.66	0.80
9	A	1128	1077	23.98	1.86	0.74	0.85
10	A	1013	967	49.76	5.28	0.64	0.78
11	A	885	845	0.19	9.44	0.10	0.19
12	A	534	510	3.43	0.66	0.69	0.82
13	A	242	231	4.82	0.27	0.20	0.33
14	A	85	81	4.57	0.07	0.74	0.85
15	B	3150	3007	22.04	44.05	0.75	0.86
16	B	3121	2980	20.05	79.37	0.75	0.86
17	B	3086	2946	55.96	43.06	0.75	0.86
18	B	1513	1444	5.63	0.06	0.75	0.86
19	B	1419	1355	12.78	0.75	0.75	0.86
20	B	1386	1324	4.75	1.13	0.75	0.86
21	B	1257	1200	6.05	0.97	0.75	0.86
22	B	1127	1076	9.79	1.20	0.75	0.86
23	B	1093	1044	128.02	3.37	0.75	0.86
24	B	966	922	32.10	3.30	0.75	0.86
25	B	784	749	2.31	0.82	0.75	0.86
26	B	417	398	8.38	0.36	0.75	0.86
27	B	175	167	10.82	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.961
C2	0.000	1.263	0.129
C3	0.000	-1.263	0.129
F4	1.187	1.342	-0.605
F5	-1.187	-1.342	-0.605
H6	0.884	-0.006	1.611
H7	-0.884	0.006	1.611
H8	-0.827	1.274	-0.588
H9	-0.052	2.156	0.760
H10	0.827	-1.274	-0.588
H11	0.052	-2.156	0.760

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5122	1.5122	2.3792	2.3792	1.0969	1.0969	2.1684	2.1661	2.1684	2.1661
C2	1.5122		2.5265	1.3981	2.9557	2.1413	2.1346	1.0942	1.0945	2.7627	3.4775
C3	1.5122	2.5265		2.9557	1.3981	2.1346	2.1413	2.7627	3.4775	1.0942	1.0945
F4	2.3792	1.3981	2.9557		3.5838	2.6107	3.3138	2.0152	2.0152	2.6404	3.9229
F5	2.3792	2.9557	1.3981	3.5838		3.3138	2.6107	2.6404	3.9229	2.0152	2.0152
H6	1.0969	2.1413	2.1346	2.6107	3.3138		1.7672	3.0648	2.5045	2.5382	2.4575
H7	1.0969	2.1346	2.1413	3.3138	2.6107	1.7672		2.5382	2.4575	3.0648	2.5045
H8	2.1684	1.0942	2.7627	2.0152	2.6404	3.0648	2.5382		1.7877	3.0365	3.7883
H9	2.1661	1.0945	3.4775	2.0152	3.9229	2.5045	2.4575	1.7877		3.7883	4.3136
H10	2.1684	2.7627	1.0942	2.6404	2.0152	2.5382	3.0648	3.0365	3.7883		1.7877
H11	2.1661	3.4775	1.0945	3.9229	2.0152	2.4575	2.5045	3.7883	4.3136	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.611	C1	C2	H8	111.589
C1	C2	H9	111.388	C1	C3	F5	109.611
C1	C3	H10	111.589	C1	C3	H11	111.388
C2	C1	C3	113.309	C2	C1	H6	109.276
C2	C1	H7	108.747	C3	C1	H6	108.747
C3	C1	H7	109.276	F4	C2	H8	107.286
F4	C2	H9	107.269	F5	C3	H10	107.286
F5	C3	H11	107.269	H6	C1	H7	107.314
H8	C2	H9	109.520	H10	C3	H11	109.520

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

using model chemistry: HSEh1PBE/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	-0.349
2	C	-0.019
3	C	-0.019
4	F	-0.320
5	F	-0.320
6	H	0.186
7	H	0.186
8	H	0.173
9	H	0.155
10	H	0.173
11	H	0.155

	x	y	z
x	5.405	0.032	0.000
y	0.032	5.934	0.000
z	0.000	0.000	5.403

<r²>	130.927
(<r²>)^1/2	11.442

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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