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	hartrees
Energy at 0K	-67.595101
Energy at 298.15K
HF Energy	-67.595101
Nuclear repulsion energy	106.924404

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	3321	3031	34.86	44.31	0.75	0.85
2	A	3241	2958	3.29	215.60	0.01	0.03
3	A	3183	2904	18.73	85.95	0.18	0.30
4	A	1652	1507	0.39	15.50	0.75	0.86
5	A	1605	1465	10.17	9.28	0.73	0.84
6	A	1544	1409	11.07	1.74	0.56	0.72
7	A	1411	1287	0.06	25.14	0.68	0.81
8	A	1321	1206	2.70	12.76	0.72	0.84
9	A	1205	1100	11.93	3.37	0.67	0.80
10	A	1033	943	61.89	9.35	0.75	0.86
11	A	916	836	4.51	16.27	0.05	0.10
12	A	557	509	5.65	0.92	0.69	0.82
13	A	259	237	8.78	0.42	0.21	0.35
14	A	87	80	9.21	0.07	0.75	0.86
15	B	3319	3029	27.25	48.08	0.75	0.86
16	B	3248	2964	77.60	29.42	0.75	0.86
17	B	3232	2949	26.41	75.94	0.75	0.86
18	B	1651	1506	5.19	0.19	0.75	0.86
19	B	1545	1409	7.56	0.31	0.75	0.86
20	B	1514	1382	15.55	1.60	0.75	0.86
21	B	1329	1213	7.64	1.49	0.75	0.86
22	B	1218	1111	9.12	3.25	0.75	0.86
23	B	1151	1051	92.55	4.75	0.75	0.86
24	B	1011	922	79.54	4.83	0.75	0.86
25	B	851	776	18.98	2.83	0.75	0.86
26	B	432	394	13.91	0.48	0.75	0.86
27	B	177	161	18.56	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.968
C2	0.000	1.271	0.127
C3	0.000	-1.271	0.127
F4	1.239	1.333	-0.600
F5	-1.239	-1.333	-0.600
H6	0.877	-0.004	1.609
H7	-0.877	0.004	1.609
H8	-0.789	1.281	-0.612
H9	-0.038	2.163	0.736
H10	0.789	-1.281	-0.612
H11	0.038	-2.163	0.736

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5246	1.5246	2.4022	2.4022	1.0862	1.0862	2.1816	2.1759	2.1816	2.1759
C2	1.5246		2.5423	1.4377	2.9736	2.1428	2.1385	1.0802	1.0812	2.7713	3.4882
C3	1.5246	2.5423		2.9736	1.4377	2.1385	2.1428	2.7713	3.4882	1.0802	1.0812
F4	2.4022	1.4377	2.9736		3.6393	2.6064	3.3352	2.0284	2.0264	2.6521	3.9304
F5	2.4022	2.9736	1.4377	3.6393		3.3352	2.6064	2.6521	3.9304	2.0284	2.0264
H6	1.0862	2.1428	2.1385	2.6064	3.3352		1.7549	3.0587	2.5087	2.5630	2.4757
H7	1.0862	2.1385	2.1428	3.3352	2.6064	1.7549		2.5630	2.4757	3.0587	2.5087
H8	2.1816	1.0802	2.7713	2.0284	2.6521	3.0587	2.5630		1.7773	3.0085	3.7898
H9	2.1759	1.0812	3.4882	2.0264	3.9304	2.5087	2.4757	1.7773		3.7898	4.3270
H10	2.1816	2.7713	1.0802	2.6521	2.0284	2.5630	3.0587	3.0085	3.7898		1.7773
H11	2.1759	3.4882	1.0812	3.9304	2.0264	2.4757	2.5087	3.7898	4.3270	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.334	C1	C2	H8	112.638
C1	C2	H9	112.115	C1	C3	F5	108.334
C1	C3	H10	112.638	C1	C3	H11	112.115
C2	C1	C3	112.972	C2	C1	H6	109.161
C2	C1	H7	108.826	C3	C1	H6	108.826
C3	C1	H7	109.161	F4	C2	H8	106.471
F4	C2	H9	106.262	F5	C3	H10	106.471
F5	C3	H11	106.262	H6	C1	H7	107.765
H8	C2	H9	110.626	H10	C3	H11	110.626

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

using model chemistry: HF/CEP-121G

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	-0.280
2	C	0.056
3	C	0.056
4	F	-0.389
5	F	-0.389
6	H	0.158
7	H	0.158
8	H	0.169
9	H	0.147
10	H	0.169
11	H	0.147

	x	y	z
x	4.753	0.015	0.000
y	0.015	4.848	0.000
z	0.000	0.000	4.602

<r²>	110.136
(<r²>)^1/2	10.495

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

using model chemistry: HF/CEP-121G

States and conformations

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