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	hartrees
Energy at 0K	-317.597552
Energy at 298.15K
HF Energy	-317.597552
Nuclear repulsion energy	187.901671

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	3114	2991	42.56	47.33	0.75	0.86
2	A	3066	2944	7.07	220.63	0.00	0.01
3	A	3052	2930	5.06	46.14	0.60	0.75
4	A	1545	1484	0.99	17.51	0.72	0.84
5	A	1493	1434	6.18	11.11	0.75	0.86
6	A	1461	1403	15.04	3.00	0.71	0.83
7	A	1324	1271	0.03	26.91	0.71	0.83
8	A	1256	1206	0.79	10.46	0.71	0.83
9	A	1132	1088	20.18	1.66	0.75	0.85
10	A	1022	981	41.61	5.24	0.70	0.82
11	A	879	844	0.00	9.67	0.16	0.27
12	A	545	523	3.49	0.70	0.72	0.84
13	A	248	238	3.37	0.20	0.26	0.41
14	A	89	85	2.95	0.01	0.51	0.68
15	B	3117	2993	46.80	24.49	0.75	0.86
16	B	3094	2971	20.12	93.28	0.75	0.86
17	B	3061	2939	73.40	46.11	0.75	0.86
18	B	1548	1487	3.49	0.07	0.75	0.86
19	B	1430	1373	14.95	3.51	0.75	0.86
20	B	1414	1358	3.60	0.66	0.75	0.86
21	B	1267	1217	6.37	1.24	0.75	0.86
22	B	1137	1092	23.99	0.43	0.75	0.86
23	B	1096	1053	78.96	4.10	0.75	0.86
24	B	978	940	23.72	4.07	0.75	0.86
25	B	789	758	2.21	0.91	0.75	0.86
26	B	416	399	6.61	0.29	0.75	0.86
27	B	194	187	10.28	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.992
C2	0.000	1.262	0.145
C3	0.000	-1.262	0.145
F4	1.157	1.294	-0.636
F5	-1.157	-1.294	-0.636
H6	0.885	-0.005	1.641
H7	-0.885	0.005	1.641
H8	-0.864	1.275	-0.528
H9	-0.016	2.163	0.770
H10	0.864	-1.275	-0.528
H11	0.016	-2.163	0.770

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5202	1.5202	2.3797	2.3797	1.0975	1.0975	2.1641	2.1742	2.1641	2.1742
C2	1.5202		2.5243	1.3957	2.9124	2.1513	2.1455	1.0953	1.0963	2.7637	3.4815
C3	1.5202	2.5243		2.9124	1.3957	2.1455	2.1513	2.7637	3.4815	1.0953	1.0963
F4	2.3797	1.3957	2.9124		3.4714	2.6356	3.3189	2.0239	2.0260	2.5884	3.9023
F5	2.3797	2.9124	1.3957	3.4714		3.3189	2.6356	2.5884	3.9023	2.0239	2.0260
H6	1.0975	2.1513	2.1455	2.6356	3.3189		1.7700	3.0665	2.5040	2.5136	2.4841
H7	1.0975	2.1455	2.1513	3.3189	2.6356	1.7700		2.5136	2.4841	3.0665	2.5040
H8	2.1641	1.0953	2.7637	2.0239	2.5884	3.0665	2.5136		1.7863	3.0813	3.7787
H9	2.1742	1.0963	3.4815	2.0260	3.9023	2.5040	2.4841	1.7863		3.7787	4.3256
H10	2.1641	2.7637	1.0953	2.5884	2.0239	2.5136	3.0665	3.0813	3.7787		1.7863
H11	2.1742	3.4815	1.0963	3.9023	2.0260	2.4841	2.5040	3.7787	4.3256	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.320	C1	C2	H8	110.619
C1	C2	H9	111.362	C1	C3	F5	109.320
C1	C3	H10	110.619	C1	C3	H11	111.362
C2	C1	C3	112.250	C2	C1	H6	109.475
C2	C1	H7	109.018	C3	C1	H6	109.018
C3	C1	H7	109.475	F4	C2	H8	108.079
F4	C2	H9	108.180	F5	C3	H10	108.079
F5	C3	H11	108.180	H6	C1	H7	107.489
H8	C2	H9	109.190	H10	C3	H11	109.190

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

using model chemistry: B3LYP/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	-0.330
2	C	0.049
3	C	0.049
4	F	-0.321
5	F	-0.321
6	H	0.152
7	H	0.152
8	H	0.150
9	H	0.135
10	H	0.150
11	H	0.135

	x	y	z
x	4.793	-0.002	0.000
y	-0.002	5.359	0.000
z	0.000	0.000	4.815

<r²>	128.102
(<r²>)^1/2	11.318

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

using model chemistry: B3LYP/6-31G*

States and conformations

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