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	hartrees
Energy at 0K	-313.265045
Energy at 298.15K
HF Energy	-313.265045
Nuclear repulsion energy	182.846039

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	3340	2980	3.10	32.74	0.05	0.09
2	A	3315	2958	11.74	38.16	0.73	0.85
3	A	3220	2873	0.50	63.30	0.02	0.04
4	A	1658	1480	0.33	16.24	0.75	0.86
5	A	1638	1462	1.93	16.32	0.75	0.86
6	A	1532	1367	9.82	6.18	0.68	0.81
7	A	1379	1230	0.26	27.63	0.74	0.85
8	A	1298	1158	0.71	9.01	0.73	0.84
9	A	1198	1069	10.69	1.09	0.74	0.85
10	A	1091	973	2.12	5.31	0.60	0.75
11	A	895	799	1.56	9.94	0.19	0.33
12	A	522	466	0.20	1.00	0.72	0.84
13	A	221	197	1.38	0.28	0.37	0.54
14	A	74	66	1.02	0.10	0.74	0.85
15	B	3451	3079	1.26	29.15	0.75	0.86
16	B	3314	2958	11.18	37.14	0.75	0.86
17	B	3219	2873	31.05	20.14	0.75	0.86
18	B	1657	1479	1.00	1.98	0.75	0.86
19	B	1494	1333	23.34	3.12	0.75	0.86
20	B	1482	1322	2.05	0.78	0.75	0.86
21	B	1305	1164	5.30	0.46	0.75	0.86
22	B	1219	1087	24.49	1.00	0.75	0.86
23	B	1146	1022	7.72	5.06	0.75	0.86
24	B	1024	914	0.21	3.41	0.75	0.86
25	B	832	743	0.93	1.47	0.75	0.86
26	B	400	357	1.56	0.42	0.75	0.86
27	B	110	98	2.08	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.301	0.131
C3	0.000	-1.301	0.131
F4	1.177	1.400	-0.639
F5	-1.177	-1.400	-0.639
H6	0.894	-0.009	1.663
H7	-0.894	0.009	1.663
H8	-0.897	1.276	-0.537
H9	-0.102	2.193	0.797
H10	0.897	-1.276	-0.537
H11	0.102	-2.193	0.797

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5732	1.5732	2.4667	2.4667	1.1037	1.1037	2.2005	2.2064	2.2005	2.2064
C2	1.5732		2.6015	1.4101	3.0450	2.2049	2.1942	1.1185	1.1184	2.8085	3.5583
C3	1.5732	2.6015		3.0450	1.4101	2.1942	2.2049	2.8085	3.5583	1.1185	1.1184
F4	2.4667	1.4101	3.0450		3.6579	2.7139	3.3947	2.0800	2.0805	2.6920	4.0162
F5	2.4667	3.0450	1.4101	3.6579		3.3947	2.7139	2.6920	4.0162	2.0800	2.0805
H6	1.1037	2.2049	2.1942	2.7139	3.3947		1.7884	3.1140	2.5674	2.5383	2.4794
H7	1.1037	2.1942	2.2049	3.3947	2.7139	1.7884		2.5383	2.4794	3.1140	2.5674
H8	2.2005	1.1185	2.8085	2.0800	2.6920	3.1140	2.5383		1.8039	3.1185	3.8483
H9	2.2064	1.1184	3.5583	2.0805	4.0162	2.5674	2.4794	1.8039		3.8483	4.3911
H10	2.2005	2.8085	1.1185	2.6920	2.0800	2.5383	3.1140	3.1185	3.8483		1.8039
H11	2.2064	3.5583	1.1184	4.0162	2.0805	2.4794	2.5674	3.8483	4.3911	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.434	C1	C2	H8	108.496
C1	C2	H9	108.951	C1	C3	F5	111.434
C1	C3	H10	108.496	C1	C3	H11	108.951
C2	C1	C3	111.548	C2	C1	H6	109.664
C2	C1	H7	108.842	C3	C1	H6	108.842
C3	C1	H7	109.664	F4	C2	H8	110.157
F4	C2	H9	110.202	F5	C3	H10	110.157
F5	C3	H11	110.202	H6	C1	H7	108.219
H8	C2	H9	107.497	H10	C3	H11	107.497

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

using model chemistry: B3LYP/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	-0.151
2	C	-0.033
3	C	-0.033
4	F	-0.107
5	F	-0.107
6	H	0.078
7	H	0.078
8	H	0.071
9	H	0.067
10	H	0.071
11	H	0.067

<r²>	134.732
(<r²>)^1/2	11.607

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

using model chemistry: B3LYP/STO-3G

States and conformations

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