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	hartrees
Energy at 0K	-317.517898
Energy at 298.15K
HF Energy	-317.517898
Nuclear repulsion energy	186.429604

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	3051	3051	52.44	51.06	0.75	0.86
2	A	2998	2998	6.94	256.43	0.01	0.02
3	A	2979	2979	11.04	65.31	0.39	0.56
4	A	1497	1497	0.46	14.15	0.73	0.85
5	A	1442	1442	8.15	7.81	0.73	0.84
6	A	1418	1418	11.46	2.72	0.42	0.59
7	A	1298	1298	0.12	21.04	0.70	0.83
8	A	1228	1228	0.95	9.79	0.71	0.83
9	A	1098	1098	13.23	2.00	0.74	0.85
10	A	968	968	55.65	4.19	0.75	0.86
11	A	851	851	0.22	8.23	0.13	0.23
12	A	528	528	3.98	0.76	0.71	0.83
13	A	243	243	3.53	0.35	0.26	0.42
14	A	87	87	3.76	0.03	0.65	0.79
15	B	3053	3053	49.52	39.76	0.75	0.86
16	B	3022	3022	36.11	94.20	0.75	0.86
17	B	2992	2992	86.16	48.67	0.75	0.86
18	B	1499	1499	3.66	0.01	0.75	0.86
19	B	1390	1390	12.81	2.37	0.75	0.86
20	B	1375	1375	2.25	0.64	0.75	0.86
21	B	1240	1240	5.57	1.48	0.75	0.86
22	B	1103	1103	13.49	0.36	0.75	0.86
23	B	1043	1043	86.91	3.05	0.75	0.86
24	B	941	941	45.44	3.60	0.75	0.86
25	B	767	767	4.54	0.95	0.75	0.86
26	B	412	412	7.21	0.51	0.75	0.86
27	B	188	188	9.99	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.270	0.139
C3	0.000	-1.270	0.139
F4	1.182	1.341	-0.622
F5	-1.182	-1.341	-0.622
H6	0.886	-0.007	1.627
H7	-0.886	0.007	1.627
H8	-0.844	1.282	-0.561
H9	-0.037	2.165	0.774
H10	0.844	-1.282	-0.561
H11	0.037	-2.165	0.774

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5207	1.5207	2.3967	2.3967	1.1001	1.1001	2.1715	2.1748	2.1715	2.1748
C2	1.5207		2.5407	1.4073	2.9655	2.1519	2.1439	1.0968	1.0981	2.7779	3.4940
C3	1.5207	2.5407		2.9655	1.4073	2.1439	2.1519	2.7779	3.4940	1.0968	1.0981
F4	2.3967	1.4073	2.9655		3.5745	2.6388	3.3337	2.0275	2.0282	2.6450	3.9438
F5	2.3967	2.9655	1.4073	3.5745		3.3337	2.6388	2.6450	3.9438	2.0275	2.0282
H6	1.1001	2.1519	2.1439	2.6388	3.3337		1.7715	3.0729	2.5093	2.5333	2.4713
H7	1.1001	2.1439	2.1519	3.3337	2.6388	1.7715		2.5333	2.4713	3.0729	2.5093
H8	2.1715	1.0968	2.7779	2.0275	2.6450	3.0729	2.5333		1.7933	3.0695	3.8003
H9	2.1748	1.0981	3.4940	2.0282	3.9438	2.5093	2.4713	1.7933		3.8003	4.3312
H10	2.1715	2.7779	1.0968	2.6450	2.0275	2.5333	3.0729	3.0695	3.8003		1.7933
H11	2.1748	3.4940	1.0981	3.9438	2.0282	2.4713	2.5093	3.8003	4.3312	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.821	C1	C2	H8	111.084
C1	C2	H9	111.278	C1	C3	F5	109.821
C1	C3	H10	111.084	C1	C3	H11	111.278
C2	C1	C3	113.314	C2	C1	H6	109.339
C2	C1	H7	108.712	C3	C1	H6	108.712
C3	C1	H7	109.339	F4	C2	H8	107.477
F4	C2	H9	107.463	F5	C3	H10	107.477
F5	C3	H11	107.463	H6	C1	H7	107.247
H8	C2	H9	109.578	H10	C3	H11	109.578

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

using model chemistry: B97D3/6-311G*

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	-0.477
2	C	-0.085
3	C	-0.085
4	F	-0.275
5	F	-0.275
6	H	0.206
7	H	0.206
8	H	0.201
9	H	0.192
10	H	0.201
11	H	0.192

	x	y	z
x	5.099	-0.038	0.000
y	-0.038	5.762	0.000
z	0.000	0.000	5.180

<r²>	131.418
(<r²>)^1/2	11.464

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

using model chemistry: B97D3/6-311G*

States and conformations

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