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	hartrees
Energy at 0K	-317.607952
Energy at 298.15K
HF Energy	-317.607952
Nuclear repulsion energy	188.737055

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	3124	3124	26.03	45.94	0.66	0.80
2	A	3073	3073	4.30	288.92	0.01	0.02
3	A	3059	3059	4.22	59.51	0.30	0.46
4	A	1514	1514	0.54	7.96	0.73	0.84
5	A	1454	1454	9.48	4.13	0.73	0.85
6	A	1430	1430	6.97	0.93	0.04	0.07
7	A	1315	1315	1.39	10.87	0.65	0.79
8	A	1245	1245	0.35	3.78	0.55	0.71
9	A	1132	1132	26.24	1.48	0.75	0.86
10	A	1018	1018	45.92	3.91	0.64	0.78
11	A	886	886	0.01	10.19	0.08	0.14
12	A	534	534	2.97	0.54	0.65	0.79
13	A	240	240	4.47	0.29	0.18	0.31
14	A	86	86	3.91	0.09	0.72	0.84
15	B	3126	3126	24.59	25.84	0.75	0.86
16	B	3106	3106	18.35	81.06	0.75	0.86
17	B	3069	3069	54.64	35.22	0.75	0.86
18	B	1514	1514	6.19	0.13	0.75	0.86
19	B	1412	1412	10.89	0.13	0.75	0.86
20	B	1386	1386	1.14	0.42	0.75	0.86
21	B	1264	1264	6.97	0.49	0.75	0.86
22	B	1124	1124	14.46	0.83	0.75	0.86
23	B	1099	1099	120.94	3.01	0.75	0.86
24	B	967	967	24.01	2.41	0.75	0.86
25	B	781	781	1.70	0.67	0.75	0.86
26	B	412	412	7.82	0.26	0.75	0.86
27	B	176	176	9.87	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.254	0.128
C3	0.000	-1.254	0.128
F4	1.174	1.323	-0.604
F5	-1.174	-1.323	-0.604
H6	0.879	-0.006	1.609
H7	-0.879	0.006	1.609
H8	-0.828	1.258	-0.579
H9	-0.052	2.146	0.750
H10	0.828	-1.258	-0.579
H11	0.052	-2.146	0.750

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5067	1.5067	2.3639	2.3639	1.0906	1.0906	2.1559	2.1576	2.1559	2.1576
C2	1.5067		2.5075	1.3853	2.9251	2.1335	2.1270	1.0888	1.0889	2.7376	3.4568
C3	1.5067	2.5075		2.9251	1.3853	2.1270	2.1335	2.7376	3.4568	1.0888	1.0889
F4	2.3639	1.3853	2.9251		3.5379	2.5985	3.2940	2.0030	2.0034	2.6046	3.8898
F5	2.3639	2.9251	1.3853	3.5379		3.2940	2.5985	2.6046	3.8898	2.0030	2.0034
H6	1.0906	2.1335	2.1270	2.5985	3.2940		1.7584	3.0493	2.4973	2.5215	2.4505
H7	1.0906	2.1270	2.1335	3.2940	2.5985	1.7584		2.5215	2.4505	3.0493	2.4973
H8	2.1559	1.0888	2.7376	2.0030	2.6046	3.0493	2.5215		1.7766	3.0120	3.7589
H9	2.1576	1.0889	3.4568	2.0034	3.8898	2.4973	2.4505	1.7766		3.7589	4.2939
H10	2.1559	2.7376	1.0888	2.6046	2.0030	2.5215	3.0493	3.0120	3.7589		1.7766
H11	2.1576	3.4568	1.0889	3.8898	2.0034	2.4505	2.4973	3.7589	4.2939	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.580	C1	C2	H8	111.304
C1	C2	H9	111.434	C1	C3	F5	109.580
C1	C3	H10	111.304	C1	C3	H11	111.434
C2	C1	C3	112.631	C2	C1	H6	109.415
C2	C1	H7	108.899	C3	C1	H6	108.899
C3	C1	H7	109.415	F4	C2	H8	107.509
F4	C2	H9	107.535	F5	C3	H10	107.509
F5	C3	H11	107.535	H6	C1	H7	107.450
H8	C2	H9	109.328	H10	C3	H11	109.328

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.266
2	C	0.068
3	C	0.068
4	F	-0.437
5	F	-0.437
6	H	0.175
7	H	0.175
8	H	0.176
9	H	0.151
10	H	0.176
11	H	0.151

	x	y	z
x	5.708	0.054	0.000
y	0.054	6.359	0.000
z	0.000	0.000	5.721

<r²>	128.771
(<r²>)^1/2	11.348

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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