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	hartrees
Energy at 0K	-317.386425
Energy at 298.15K
HF Energy	-317.386425
Nuclear repulsion energy	188.365854

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	3127	3003	32.85	54.21	0.70	0.82
2	A	3071	2950	2.29	248.22	0.01	0.02
3	A	3055	2934	7.04	65.27	0.31	0.48
4	A	1508	1448	0.89	12.60	0.74	0.85
5	A	1449	1392	13.05	6.98	0.68	0.81
6	A	1438	1381	5.61	2.01	0.38	0.55
7	A	1317	1265	0.70	19.05	0.71	0.83
8	A	1248	1199	0.73	7.42	0.68	0.81
9	A	1130	1085	23.95	2.00	0.74	0.85
10	A	1019	978	44.32	4.20	0.75	0.86
11	A	890	855	0.05	8.22	0.12	0.22
12	A	536	515	3.90	0.62	0.70	0.82
13	A	244	234	3.86	0.28	0.25	0.40
14	A	90	86	3.84	0.02	0.62	0.77
15	B	3128	3004	30.27	34.15	0.75	0.86
16	B	3104	2981	22.39	87.16	0.75	0.86
17	B	3067	2946	61.37	44.70	0.75	0.86
18	B	1510	1451	5.63	0.01	0.75	0.86
19	B	1420	1363	11.04	0.90	0.75	0.86
20	B	1391	1336	3.70	0.82	0.75	0.86
21	B	1265	1215	7.67	1.07	0.75	0.86
22	B	1129	1085	13.71	0.65	0.75	0.86
23	B	1100	1057	108.16	3.43	0.75	0.86
24	B	971	932	25.90	3.06	0.75	0.86
25	B	784	753	2.39	0.66	0.75	0.86
26	B	419	402	7.60	0.41	0.75	0.86
27	B	184	177	10.75	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.972
C2	0.000	1.255	0.132
C3	0.000	-1.255	0.132
F4	1.174	1.313	-0.613
F5	-1.174	-1.313	-0.613
H6	0.884	-0.004	1.619
H7	-0.884	0.004	1.619
H8	-0.839	1.253	-0.568
H9	-0.045	2.153	0.755
H10	0.839	-1.253	-0.568
H11	0.045	-2.153	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5102	1.5102	2.3689	2.3689	1.0956	1.0956	2.1557	2.1640	2.1557	2.1640
C2	1.5102		2.5103	1.3911	2.9201	2.1394	2.1353	1.0932	1.0934	2.7362	3.4646
C3	1.5102	2.5103		2.9201	1.3911	2.1353	2.1394	2.7362	3.4646	1.0932	1.0934
F4	2.3689	1.3911	2.9201		3.5221	2.6073	3.3058	2.0143	2.0151	2.5882	3.8929
F5	2.3689	2.9201	1.3911	3.5221		3.3058	2.6073	2.5882	3.8929	2.0143	2.0151
H6	1.0956	2.1394	2.1353	2.6073	3.3058		1.7676	3.0552	2.5017	2.5197	2.4635
H7	1.0956	2.1353	2.1394	3.3058	2.6073	1.7676		2.5197	2.4635	3.0552	2.5017
H8	2.1557	1.0932	2.7362	2.0143	2.5882	3.0552	2.5197		1.7864	3.0165	3.7594
H9	2.1640	1.0934	3.4646	2.0151	3.8929	2.5017	2.4635	1.7864		3.7594	4.3062
H10	2.1557	2.7362	1.0932	2.5882	2.0143	2.5197	3.0552	3.0165	3.7594		1.7864
H11	2.1640	3.4646	1.0934	3.8929	2.0151	2.4635	2.5017	3.7594	4.3062	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.403	C1	C2	H8	110.776
C1	C2	H9	111.430	C1	C3	F5	109.403
C1	C3	H10	110.776	C1	C3	H11	111.430
C2	C1	C3	112.433	C2	C1	H6	109.346
C2	C1	H7	109.023	C3	C1	H6	109.023
C3	C1	H7	109.346	F4	C2	H8	107.749
F4	C2	H9	107.803	F5	C3	H10	107.749
F5	C3	H11	107.803	H6	C1	H7	107.550
H8	C2	H9	109.563	H10	C3	H11	109.563

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.354
2	C	0.075
3	C	0.075
4	F	-0.284
5	F	-0.284
6	H	0.138
7	H	0.138
8	H	0.128
9	H	0.119
10	H	0.128
11	H	0.119

	x	y	z
x	4.984	-0.047	0.000
y	-0.047	5.603	0.000
z	0.000	0.000	5.055

<r²>	128.565
(<r²>)^1/2	11.339

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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