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	hartrees
Energy at 0K	-317.501116
Energy at 298.15K
HF Energy	-317.501116
Nuclear repulsion energy	186.167349

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	3018	2993	49.59	46.05	0.75	0.85
2	A	2975	2951	10.53	233.78	0.00	0.01
3	A	2963	2939	1.82	47.12	0.67	0.80
4	A	1502	1490	1.13	18.50	0.72	0.84
5	A	1455	1443	4.57	12.07	0.75	0.86
6	A	1417	1406	15.23	3.73	0.74	0.85
7	A	1285	1274	0.01	27.99	0.72	0.83
8	A	1217	1208	0.73	11.98	0.72	0.84
9	A	1092	1083	13.40	1.99	0.74	0.85
10	A	974	966	44.91	5.19	0.69	0.82
11	A	846	839	0.01	9.56	0.16	0.28
12	A	526	522	3.28	0.78	0.71	0.83
13	A	241	239	2.93	0.22	0.31	0.47
14	A	86	86	2.57	0.02	0.56	0.72
15	B	3022	2998	55.57	16.39	0.75	0.86
16	B	3003	2978	17.31	108.84	0.75	0.86
17	B	2967	2943	82.93	45.28	0.75	0.86
18	B	1506	1494	3.59	0.08	0.75	0.86
19	B	1382	1371	16.14	5.03	0.75	0.86
20	B	1373	1361	0.84	0.67	0.75	0.86
21	B	1225	1215	5.17	1.71	0.75	0.86
22	B	1100	1092	17.98	0.32	0.75	0.86
23	B	1041	1033	70.17	3.46	0.75	0.86
24	B	944	936	30.61	4.46	0.75	0.86
25	B	765	758	2.75	0.99	0.75	0.86
26	B	404	400	5.95	0.32	0.75	0.86
27	B	189	188	9.54	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.999
C2	0.000	1.272	0.147
C3	0.000	-1.272	0.147
F4	1.171	1.307	-0.642
F5	-1.171	-1.307	-0.642
H6	0.891	-0.006	1.653
H7	-0.891	0.006	1.653
H8	-0.871	1.284	-0.530
H9	-0.018	2.179	0.778
H10	0.871	-1.284	-0.530
H11	0.018	-2.179	0.778

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5313	1.5313	2.4025	2.4025	1.1052	1.1052	2.1785	2.1900	2.1785	2.1900
C2	1.5313		2.5448	1.4122	2.9404	2.1673	2.1598	1.1035	1.1046	2.7842	3.5084
C3	1.5313	2.5448		2.9404	1.4122	2.1598	2.1673	2.7842	3.5084	1.1035	1.1046
F4	2.4025	1.4122	2.9404		3.5089	2.6593	3.3481	2.0448	2.0470	2.6104	3.9365
F5	2.4025	2.9404	1.4122	3.5089		3.3481	2.6593	2.6104	3.9365	2.0448	2.0470
H6	1.1052	2.1673	2.1598	2.6593	3.3481		1.7817	3.0881	2.5230	2.5298	2.4994
H7	1.1052	2.1598	2.1673	3.3481	2.6593	1.7817		2.5298	2.4994	3.0881	2.5230
H8	2.1785	1.1035	2.7842	2.0448	2.6104	3.0881	2.5298		1.8003	3.1029	3.8068
H9	2.1900	1.1046	3.5084	2.0470	3.9365	2.5230	2.4994	1.8003		3.8068	4.3577
H10	2.1785	2.7842	1.1035	2.6104	2.0448	2.5298	3.0881	3.1029	3.8068		1.8003
H11	2.1900	3.5084	1.1046	3.9365	2.0470	2.4994	2.5230	3.8068	4.3577	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.346	C1	C2	H8	110.497
C1	C2	H9	111.341	C1	C3	F5	109.346
C1	C3	H10	110.497	C1	C3	H11	111.341
C2	C1	C3	112.391	C2	C1	H6	109.516
C2	C1	H7	108.935	C3	C1	H6	108.935
C3	C1	H7	109.516	F4	C2	H8	108.114
F4	C2	H9	108.219	F5	C3	H10	108.114
F5	C3	H11	108.219	H6	C1	H7	107.423
H8	C2	H9	109.240	H10	C3	H11	109.240

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

using model chemistry: BLYP/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	-0.285
2	C	0.051
3	C	0.051
4	F	-0.296
5	F	-0.296
6	H	0.133
7	H	0.133
8	H	0.134
9	H	0.119
10	H	0.134
11	H	0.119

	x	y	z
x	4.967	0.008	0.000
y	0.008	5.596	0.000
z	0.000	0.000	4.990

<r²>	130.224
(<r²>)^1/2	11.412

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

using model chemistry: BLYP/6-31G*

States and conformations

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