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	hartrees
Energy at 0K	-317.258277
Energy at 298.15K
HF Energy	-317.258277
Nuclear repulsion energy	187.724092

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	3012	2981	41.65	46.10	0.57	0.73
2	A	2979	2948	4.58	152.32	0.08	0.15
3	A	2959	2928	0.19	130.44	0.07	0.13
4	A	1459	1444	1.63	14.83	0.70	0.83
5	A	1403	1389	5.45	9.16	0.75	0.86
6	A	1389	1374	10.67	2.62	0.73	0.84
7	A	1267	1254	0.28	23.39	0.71	0.83
8	A	1208	1195	0.36	7.50	0.67	0.80
9	A	1093	1081	25.66	0.97	0.73	0.84
10	A	990	980	32.61	4.92	0.70	0.82
11	A	860	851	0.02	9.32	0.14	0.25
12	A	520	515	2.50	0.59	0.68	0.81
13	A	236	233	2.58	0.19	0.27	0.43
14	A	85	84	2.19	0.02	0.57	0.73
15	B	3034	3003	29.05	29.15	0.75	0.86
16	B	3006	2975	22.00	90.36	0.75	0.86
17	B	2957	2927	75.65	36.83	0.75	0.86
18	B	1463	1448	5.36	0.03	0.75	0.86
19	B	1355	1341	11.03	3.53	0.75	0.86
20	B	1337	1324	0.35	0.33	0.75	0.86
21	B	1220	1208	6.14	1.15	0.75	0.86
22	B	1090	1079	25.98	0.47	0.75	0.86
23	B	1067	1056	74.12	2.99	0.75	0.86
24	B	941	931	15.17	3.75	0.75	0.86
25	B	750	742	0.91	0.61	0.75	0.86
26	B	400	396	5.22	0.23	0.75	0.86
27	B	178	176	8.05	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.994
C2	0.000	1.262	0.140
C3	0.000	-1.262	0.140
F4	1.155	1.299	-0.634
F5	-1.155	-1.299	-0.634
H6	0.890	-0.007	1.648
H7	-0.890	0.007	1.648
H8	-0.874	1.261	-0.536
H9	-0.033	2.171	0.768
H10	0.874	-1.261	-0.536
H11	0.033	-2.171	0.768

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5237	1.5237	2.3816	2.3816	1.1043	1.1043	2.1675	2.1834	2.1675	2.1834
C2	1.5237		2.5236	1.3906	2.9139	2.1618	2.1542	1.1053	1.1055	2.7547	3.4902
C3	1.5237	2.5236		2.9139	1.3906	2.1542	2.1618	2.7547	3.4902	1.1053	1.1055
F4	2.3816	1.3906	2.9139		3.4761	2.6420	3.3254	2.0312	2.0338	2.5778	3.9073
F5	2.3816	2.9139	1.3906	3.4761		3.3254	2.6420	2.5778	3.9073	2.0312	2.0338
H6	1.1043	2.1618	2.1542	2.6420	3.3254		1.7806	3.0806	2.5239	2.5190	2.4890
H7	1.1043	2.1542	2.1618	3.3254	2.6420	1.7806		2.5190	2.4890	3.0806	2.5239
H8	2.1675	1.1053	2.7547	2.0312	2.5778	3.0806	2.5190		1.7988	3.0691	3.7825
H9	2.1834	1.1055	3.4902	2.0338	3.9073	2.5239	2.4890	1.7988		3.7825	4.3431
H10	2.1675	2.7547	1.1053	2.5778	2.0312	2.5190	3.0806	3.0691	3.7825		1.7988
H11	2.1834	3.4902	1.1055	3.9073	2.0338	2.4890	2.5239	3.7825	4.3431	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.530	C1	C2	H8	110.053
C1	C2	H9	111.295	C1	C3	F5	109.530
C1	C3	H10	110.053	C1	C3	H11	111.295
C2	C1	C3	111.817	C2	C1	H6	109.664
C2	C1	H7	109.070	C3	C1	H6	109.070
C3	C1	H7	109.664	F4	C2	H8	108.397
F4	C2	H9	108.591	F5	C3	H10	108.397
F5	C3	H11	108.591	H6	C1	H7	107.456
H8	C2	H9	108.913	H10	C3	H11	108.913

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.270
2	C	-0.087
3	C	-0.087
4	F	-0.136
5	F	-0.136
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.111
10	H	0.124
11	H	0.111

	x	y	z
x	5.235	0.023	0.000
y	0.023	6.014	0.000
z	0.000	0.000	5.304

<r²>	128.274
(<r²>)^1/2	11.326

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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