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	hartrees
Energy at 0K	-314.247661
Energy at 298.15K
HF Energy	-314.247661
Nuclear repulsion energy	189.738489

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	3330	3016	24.06	47.56	0.71	0.83
2	A	3272	2963	3.57	172.13	0.02	0.04
3	A	3239	2933	6.66	64.36	0.34	0.51
4	A	1691	1531	0.97	21.68	0.74	0.85
5	A	1632	1478	6.96	11.79	0.75	0.85
6	A	1582	1433	9.74	2.49	0.73	0.85
7	A	1447	1311	0.29	28.61	0.70	0.83
8	A	1364	1235	0.61	13.61	0.74	0.85
9	A	1217	1102	12.67	2.34	0.75	0.85
10	A	1095	991	41.55	6.25	0.63	0.77
11	A	919	833	0.74	15.72	0.13	0.23
12	A	597	540	4.11	0.96	0.69	0.82
13	A	272	246	7.08	0.26	0.31	0.48
14	A	91	83	5.06	0.02	0.53	0.69
15	B	3331	3017	26.19	29.05	0.75	0.86
16	B	3284	2974	22.09	64.72	0.75	0.86
17	B	3266	2957	56.96	55.06	0.75	0.86
18	B	1699	1539	3.37	0.10	0.75	0.86
19	B	1558	1411	7.91	1.20	0.75	0.86
20	B	1534	1389	7.01	1.12	0.75	0.86
21	B	1361	1233	10.66	1.50	0.75	0.86
22	B	1221	1106	31.30	0.09	0.75	0.86
23	B	1160	1050	47.80	7.72	0.75	0.86
24	B	1057	957	21.87	5.07	0.75	0.86
25	B	856	775	2.19	1.49	0.75	0.86
26	B	416	377	10.78	0.37	0.75	0.86
27	B	217	196	18.45	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.034
C2	0.000	1.239	0.154
C3	0.000	-1.239	0.154
F4	1.154	1.187	-0.660
F5	-1.154	-1.187	-0.660
H6	0.881	-0.006	1.663
H7	-0.881	0.006	1.663
H8	-0.865	1.233	-0.487
H9	0.031	2.148	0.735
H10	0.865	-1.233	-0.487
H11	-0.031	-2.148	0.735

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5195	1.5195	2.3682	2.3682	1.0822	1.0822	2.1401	2.1685	2.1401	2.1685
C2	1.5195		2.4781	1.4131	2.8068	2.1450	2.1380	1.0765	1.0786	2.6962	3.4361
C3	1.5195	2.4781		2.8068	1.4131	2.1380	2.1450	2.6962	3.4361	1.0765	1.0786
F4	2.3682	1.4131	2.8068		3.3104	2.6249	3.3057	2.0268	2.0321	2.4430	3.8033
F5	2.3682	2.8068	1.4131	3.3104		3.3057	2.6249	2.4430	3.8033	2.0268	2.0321
H6	1.0822	2.1450	2.1380	2.6249	3.3057		1.7620	3.0335	2.4944	2.4747	2.5056
H7	1.0822	2.1380	2.1450	3.3057	2.6249	1.7620		2.4747	2.5056	3.0335	2.4944
H8	2.1401	1.0765	2.6962	2.0268	2.4430	3.0335	2.4747		1.7692	3.0122	3.6899
H9	2.1685	1.0786	3.4361	2.0321	3.8033	2.4944	2.5056	1.7692		3.6899	4.2956
H10	2.1401	2.6962	1.0765	2.4430	2.0268	2.4747	3.0335	3.0122	3.6899		1.7692
H11	2.1685	3.4361	1.0786	3.8033	2.0321	2.5056	2.4944	3.6899	4.2956	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.654	C1	C2	H8	109.877
C1	C2	H9	112.043	C1	C3	F5	107.654
C1	C3	H10	109.877	C1	C3	H11	112.043
C2	C1	C3	109.255	C2	C1	H6	109.927
C2	C1	H7	109.369	C3	C1	H6	109.369
C3	C1	H7	109.927	F4	C2	H8	108.239
F4	C2	H9	108.542	F5	C3	H10	108.239
F5	C3	H11	108.542	H6	C1	H7	108.982
H8	C2	H9	110.364	H10	C3	H11	110.364

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

using model chemistry: HF/3-21G

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	-0.563
2	C	0.017
3	C	0.017
4	F	-0.411
5	F	-0.411
6	H	0.235
7	H	0.235
8	H	0.232
9	H	0.209
10	H	0.232
11	H	0.209

	x	y	z
x	4.161	-0.024	0.000
y	-0.024	4.493	0.000
z	0.000	0.000	4.128

<r²>	123.487
(<r²>)^1/2	11.112

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

using model chemistry: HF/3-21G

States and conformations

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