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	hartrees
Energy at 0K	-315.765789
Energy at 298.15K
HF Energy	-315.765789
Nuclear repulsion energy	188.410489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3009	30.13
2	A	3092	2966	4.71
3	A	3076	2951	0.01
4	A	1561	1498	1.86
5	A	1516	1455	9.56
6	A	1465	1405	5.63
7	A	1347	1292	0.41
8	A	1268	1216	0.02
9	A	1131	1085	8.50
10	A	1020	979	32.37
11	A	889	853	0.69
12	A	548	526	2.70
13	A	257	246	4.63
14	A	92	88	3.10
15	B	3150	3022	26.80
16	B	3126	2999	13.05
17	B	3075	2950	70.48
18	B	1575	1511	7.06
19	B	1438	1379	9.60
20	B	1417	1359	4.27
21	B	1259	1208	7.09
22	B	1134	1088	18.30
23	B	1091	1047	38.31
24	B	991	951	19.95
25	B	795	762	2.56
26	B	390	374	7.12
27	B	205	197	15.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.037
C2	0.000	1.238	0.152
C3	0.000	-1.238	0.152
F4	1.172	1.197	-0.661
F5	-1.172	-1.197	-0.661
H6	0.892	-0.006	1.674
H7	-0.892	0.006	1.674
H8	-0.882	1.201	-0.494
H9	-0.003	2.159	0.743
H10	0.882	-1.201	-0.494
H11	0.003	-2.159	0.743

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5219	1.5219	2.3854	2.3854	1.0954	1.0954	2.1369	2.1792	2.1369	2.1792
C2	1.5219		2.4753	1.4264	2.8217	2.1584	2.1511	1.0939	1.0951	2.6725	3.4480
C3	1.5219	2.4753		2.8217	1.4264	2.1511	2.1584	2.6725	3.4480	1.0939	1.0951
F4	2.3854	1.4264	2.8217		3.3506	2.6412	3.3354	2.0604	2.0677	2.4214	3.8216
F5	2.3854	2.8217	1.4264	3.3506		3.3354	2.6412	2.4214	3.8216	2.0604	2.0677
H6	1.0954	2.1584	2.1511	2.6412	3.3354		1.7834	3.0501	2.5209	2.4753	2.5082
H7	1.0954	2.1511	2.1584	3.3354	2.6412	1.7834		2.4753	2.5082	3.0501	2.5209
H8	2.1369	1.0939	2.6725	2.0604	2.4214	3.0501	2.4753		1.7954	2.9800	3.6885
H9	2.1792	1.0951	3.4480	2.0677	3.8216	2.5209	2.5082	1.7954		3.6885	4.3185
H10	2.1369	2.6725	1.0939	2.4214	2.0604	2.4753	3.0501	2.9800	3.6885		1.7954
H11	2.1792	3.4480	1.0951	3.8216	2.0677	2.5082	2.5209	3.6885	4.3185	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.965	C1	C2	H8	108.447
C1	C2	H9	111.720	C1	C3	F5	107.965
C1	C3	H10	108.447	C1	C3	H11	111.720
C2	C1	C3	108.827	C2	C1	H6	110.044
C2	C1	H7	109.466	C3	C1	H6	109.466
C3	C1	H7	110.044	F4	C2	H8	108.962
F4	C2	H9	109.471	F5	C3	H10	108.962
F5	C3	H11	109.471	H6	C1	H7	108.986
H8	C2	H9	110.207	H10	C3	H11	110.207

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

using model chemistry: B3PW91/3-21G*

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	-0.544
2	C	-0.097
3	C	-0.097
4	F	-0.304
5	F	-0.304
6	H	0.234
7	H	0.234
8	H	0.228
9	H	0.211
10	H	0.228
11	H	0.211

	x	y	z
x	4.421	-0.024	0.000
y	-0.024	4.838	0.000
z	0.000	0.000	4.379

<r²>	124.501
(<r²>)^1/2	11.158

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

using model chemistry: B3PW91/3-21G*

States and conformations

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