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	hartrees
Energy at 0K	-317.537803
Energy at 298.15K
HF Energy	-317.537803
Nuclear repulsion energy	185.691166

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	3160	3041	32.90	53.28	0.75	0.85
2	A	3093	2976	1.59	215.30	0.01	0.03
3	A	3059	2943	11.16	78.31	0.23	0.37
4	A	1557	1498	0.56	20.33	0.73	0.84
5	A	1520	1462	7.56	11.98	0.75	0.85
6	A	1442	1388	7.40	2.79	0.71	0.83
7	A	1327	1277	0.28	26.97	0.71	0.83
8	A	1231	1184	0.41	16.92	0.74	0.85
9	A	1117	1075	6.45	3.34	0.75	0.86
10	A	968	931	39.80	6.59	0.75	0.85
11	A	878	845	1.20	10.72	0.08	0.15
12	A	529	509	3.48	1.15	0.71	0.83
13	A	240	231	5.96	0.33	0.40	0.57
14	A	90	86	4.83	0.07	0.70	0.82
15	B	3160	3040	29.11	46.08	0.75	0.86
16	B	3111	2993	35.86	63.94	0.75	0.86
17	B	3087	2970	51.66	61.53	0.75	0.86
18	B	1559	1500	3.84	0.10	0.75	0.86
19	B	1432	1377	2.18	0.49	0.75	0.86
20	B	1409	1356	9.26	4.30	0.75	0.86
21	B	1230	1184	6.20	2.19	0.75	0.86
22	B	1140	1097	11.09	1.49	0.75	0.86
23	B	1076	1036	38.00	3.05	0.75	0.86
24	B	951	915	46.76	5.19	0.75	0.86
25	B	790	760	3.95	1.50	0.75	0.86
26	B	394	379	8.66	0.46	0.75	0.86
27	B	182	175	15.42	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.002
C2	0.000	1.260	0.150
C3	0.000	-1.260	0.150
F4	1.218	1.271	-0.640
F5	-1.218	-1.271	-0.640
H6	0.885	-0.004	1.649
H7	-0.885	0.004	1.649
H8	-0.837	1.264	-0.550
H9	-0.000	2.169	0.756
H10	0.837	-1.264	-0.550
H11	0.000	-2.169	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5206	1.5206	2.4076	2.4076	1.0967	1.0967	2.1692	2.1829	2.1692	2.1829
C2	1.5206		2.5194	1.4524	2.9177	2.1514	2.1462	1.0915	1.0924	2.7492	3.4817
C3	1.5206	2.5194		2.9177	1.4524	2.1462	2.1514	2.7492	3.4817	1.0915	1.0924
F4	2.4076	1.4524	2.9177		3.5210	2.6419	3.3572	2.0578	2.0593	2.5645	3.9070
F5	2.4076	2.9177	1.4524	3.5210		3.3572	2.6419	2.5645	3.9070	2.0578	2.0593
H6	1.0967	2.1514	2.1462	2.6419	3.3572		1.7704	3.0677	2.5113	2.5344	2.5033
H7	1.0967	2.1462	2.1514	3.3572	2.6419	1.7704		2.5344	2.5033	3.0677	2.5113
H8	2.1692	1.0915	2.7492	2.0578	2.5645	3.0677	2.5344		1.7956	3.0319	3.7667
H9	2.1829	1.0924	3.4817	2.0593	3.9070	2.5113	2.5033	1.7956		3.7667	4.3379
H10	2.1692	2.7492	1.0915	2.5645	2.0578	2.5344	3.0677	3.0319	3.7667		1.7956
H11	2.1829	3.4817	1.0924	3.9070	2.0593	2.5033	2.5113	3.7667	4.3379	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.134	C1	C2	H8	111.230
C1	C2	H9	112.284	C1	C3	F5	108.134
C1	C3	H10	111.230	C1	C3	H11	112.284
C2	C1	C3	111.876	C2	C1	H6	109.511
C2	C1	H7	109.104	C3	C1	H6	109.104
C3	C1	H7	109.511	F4	C2	H8	107.132
F4	C2	H9	107.193	F5	C3	H10	107.132
F5	C3	H11	107.193	H6	C1	H7	107.638
H8	C2	H9	110.616	H10	C3	H11	110.616

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

using model chemistry: TPSSh/6-31G

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	-0.365
2	C	0.022
3	C	0.022
4	F	-0.358
5	F	-0.358
6	H	0.175
7	H	0.175
8	H	0.182
9	H	0.162
10	H	0.182
11	H	0.162

	x	y	z
x	4.757	0.030	0.000
y	0.030	5.069	0.000
z	0.000	0.000	4.672

<r²>	130.040
(<r²>)^1/2	11.404

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

using model chemistry: TPSSh/6-31G

States and conformations

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