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	hartrees
Energy at 0K	-317.464713
Energy at 298.15K
HF Energy	-317.464713
Nuclear repulsion energy	189.597381

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	3159	2992	34.89	51.68	0.74	0.85
2	A	3107	2942	4.80	219.69	0.00	0.00
3	A	3097	2933	3.76	43.10	0.66	0.80
4	A	1550	1468	0.79	17.42	0.73	0.85
5	A	1493	1414	9.16	10.89	0.74	0.85
6	A	1468	1390	13.54	2.70	0.69	0.82
7	A	1329	1258	0.20	28.75	0.71	0.83
8	A	1265	1198	0.32	9.79	0.69	0.81
9	A	1158	1097	35.56	1.54	0.74	0.85
10	A	1050	995	26.08	5.45	0.69	0.82
11	A	904	856	0.05	10.80	0.17	0.29
12	A	555	525	3.80	0.60	0.73	0.84
13	A	253	239	3.61	0.19	0.20	0.34
14	A	86	81	3.03	0.00	0.16	0.28
15	B	3163	2995	39.15	17.07	0.75	0.86
16	B	3145	2978	13.22	97.66	0.75	0.86
17	B	3103	2938	68.37	44.48	0.75	0.86
18	B	1554	1472	3.09	0.12	0.75	0.86
19	B	1441	1365	17.17	2.47	0.75	0.86
20	B	1411	1336	3.62	0.83	0.75	0.86
21	B	1278	1211	7.94	0.88	0.75	0.86
22	B	1157	1096	82.01	1.33	0.75	0.86
23	B	1135	1075	29.69	4.44	0.75	0.86
24	B	993	941	12.22	4.18	0.75	0.86
25	B	793	751	1.32	0.68	0.75	0.86
26	B	419	397	7.04	0.26	0.75	0.86
27	B	202	191	10.81	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.003
C2	0.000	1.249	0.143
C3	0.000	-1.249	0.143
F4	1.143	1.250	-0.638
F5	-1.143	-1.250	-0.638
H6	0.886	-0.002	1.647
H7	-0.886	0.002	1.647
H8	-0.868	1.256	-0.522
H9	-0.001	2.158	0.752
H10	0.868	-1.256	-0.522
H11	0.001	-2.158	0.752

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5160	1.5160	2.3583	2.3583	1.0954	1.0954	2.1581	2.1725	2.1581	2.1725
C2	1.5160		2.4971	1.3844	2.8561	2.1473	2.1450	1.0940	1.0945	2.7329	3.4605
C3	1.5160	2.4971		2.8561	1.3844	2.1450	2.1473	2.7329	3.4605	1.0940	1.0945
F4	2.3583	1.3844	2.8561		3.3865	2.6186	3.3009	2.0145	2.0164	2.5231	3.8535
F5	2.3583	2.8561	1.3844	3.3865		3.3009	2.6186	2.5231	3.8535	2.0145	2.0164
H6	1.0954	2.1473	2.1450	2.6186	3.3009		1.7719	3.0604	2.5005	2.5056	2.4966
H7	1.0954	2.1450	2.1473	3.3009	2.6186	1.7719		2.5056	2.4966	3.0604	2.5005
H8	2.1581	1.0940	2.7329	2.0145	2.5231	3.0604	2.5056		1.7863	3.0538	3.7460
H9	2.1725	1.0945	3.4605	2.0164	3.8535	2.5005	2.4966	1.7863		3.7460	4.3159
H10	2.1581	2.7329	1.0940	2.5231	2.0145	2.5056	3.0604	3.0538	3.7460		1.7863
H11	2.1725	3.4605	1.0945	3.8535	2.0164	2.4966	2.5005	3.7460	4.3159	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.715	C1	C2	H8	110.508
C1	C2	H9	111.637	C1	C3	F5	108.715
C1	C3	H10	110.508	C1	C3	H11	111.637
C2	C1	C3	110.892	C2	C1	H6	109.578
C2	C1	H7	109.392	C3	C1	H6	109.392
C3	C1	H7	109.578	F4	C2	H8	108.175
F4	C2	H9	108.296	F5	C3	H10	108.175
F5	C3	H11	108.296	H6	C1	H7	107.957
H8	C2	H9	109.416	H10	C3	H11	109.416

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

using model chemistry: M06-2X/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	-0.381
2	C	0.028
3	C	0.028
4	F	-0.332
5	F	-0.332
6	H	0.173
7	H	0.173
8	H	0.168
9	H	0.154
10	H	0.168
11	H	0.154

	x	y	z
x	4.761	-0.017	0.000
y	-0.017	5.335	0.000
z	0.000	0.000	4.788

<r²>	125.093
(<r²>)^1/2	11.184

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

using model chemistry: M06-2X/6-31G*

States and conformations

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