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	hartrees
Energy at 0K	-312.994545
Energy at 298.15K
HF Energy	-312.994545
Nuclear repulsion energy	184.033426

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	3396	2995	2.34	29.25	0.03	0.05
2	A	3377	2979	8.60	38.36	0.71	0.83
3	A	3280	2893	0.49	59.75	0.02	0.04
4	A	1674	1476	0.37	16.12	0.75	0.86
5	A	1650	1455	2.87	15.07	0.75	0.86
6	A	1555	1372	9.29	6.11	0.67	0.80
7	A	1399	1234	0.35	26.87	0.74	0.85
8	A	1317	1162	0.48	8.53	0.73	0.84
9	A	1228	1083	11.50	1.40	0.75	0.85
10	A	1111	980	1.73	5.07	0.59	0.75
11	A	924	815	1.42	8.81	0.20	0.33
12	A	532	469	0.19	0.91	0.72	0.84
13	A	226	199	1.55	0.24	0.37	0.54
14	A	76	67	1.11	0.09	0.74	0.85
15	B	3509	3095	0.40	27.74	0.75	0.86
16	B	3377	2979	8.47	35.47	0.75	0.86
17	B	3279	2892	25.74	19.04	0.75	0.86
18	B	1673	1476	1.33	1.99	0.75	0.86
19	B	1518	1339	17.44	3.15	0.75	0.86
20	B	1502	1325	6.12	0.42	0.75	0.86
21	B	1324	1168	5.90	0.41	0.75	0.86
22	B	1251	1104	25.57	1.59	0.75	0.86
23	B	1177	1038	6.53	4.52	0.75	0.86
24	B	1042	919	0.30	3.14	0.75	0.86
25	B	845	745	1.17	1.22	0.75	0.86
26	B	409	360	1.72	0.36	0.75	0.86
27	B	117	103	2.25	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.290	0.129
C3	0.000	-1.290	0.129
F4	1.170	1.394	-0.633
F5	-1.170	-1.394	-0.633
H6	0.891	-0.010	1.652
H7	-0.891	0.010	1.652
H8	-0.893	1.264	-0.538
H9	-0.107	2.179	0.794
H10	0.893	-1.264	-0.538
H11	0.107	-2.179	0.794

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5598	1.5598	2.4492	2.4492	1.1004	1.1004	2.1859	2.1919	2.1859	2.1919
C2	1.5598		2.5804	1.4007	3.0255	2.1911	2.1795	1.1150	1.1148	2.7869	3.5339
C3	1.5598	2.5804		3.0255	1.4007	2.1795	2.1911	2.7869	3.5339	1.1150	1.1148
F4	2.4492	1.4007	3.0255		3.6395	2.6960	3.3741	2.0695	2.0699	2.6736	3.9914
F5	2.4492	3.0255	1.4007	3.6395		3.3741	2.6960	2.6736	3.9914	2.0695	2.0699
H6	1.1004	2.1911	2.1795	2.6960	3.3741		1.7821	3.0982	2.5538	2.5232	2.4610
H7	1.1004	2.1795	2.1911	3.3741	2.6960	1.7821		2.5232	2.4610	3.0982	2.5538
H8	2.1859	1.1150	2.7869	2.0695	2.6736	3.0982	2.5232		1.7970	3.0952	3.8245
H9	2.1919	1.1148	3.5339	2.0699	3.9914	2.5538	2.4610	1.7970		3.8245	4.3632
H10	2.1859	2.7869	1.1150	2.6736	2.0695	2.5232	3.0982	3.0952	3.8245		1.7970
H11	2.1919	3.5339	1.1148	3.9914	2.0699	2.4610	2.5538	3.8245	4.3632	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.531	C1	C2	H8	108.469
C1	C2	H9	108.939	C1	C3	F5	111.531
C1	C3	H10	108.469	C1	C3	H11	108.939
C2	C1	C3	111.623	C2	C1	H6	109.702
C2	C1	H7	108.806	C3	C1	H6	108.806
C3	C1	H7	109.702	F4	C2	H8	110.180
F4	C2	H9	110.222	F5	C3	H10	110.180
F5	C3	H11	110.222	H6	C1	H7	108.137
H8	C2	H9	107.388	H10	C3	H11	107.388

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

using model chemistry: PBE1PBE/STO-3G

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	-0.163
2	C	-0.041
3	C	-0.041
4	F	-0.110
5	F	-0.110
6	H	0.084
7	H	0.084
8	H	0.076
9	H	0.072
10	H	0.076
11	H	0.072

	x	y	z
x	2.738	0.060	0.000
y	0.060	2.707	0.000
z	0.000	0.000	2.561

<r²>	133.218
(<r²>)^1/2	11.542

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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