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	hartrees
Energy at 0K	-317.692267
Energy at 298.15K
HF Energy	-317.692267
Nuclear repulsion energy	187.379839

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	3111	3006	40.96	51.20	0.75	0.86
2	A	3060	2957	4.11	224.67	0.01	0.03
3	A	3034	2932	10.85	76.27	0.26	0.42
4	A	1528	1476	0.55	13.63	0.74	0.85
5	A	1472	1423	8.92	7.64	0.72	0.84
6	A	1447	1398	10.53	2.32	0.37	0.54
7	A	1323	1278	0.29	20.58	0.70	0.83
8	A	1253	1210	1.06	9.11	0.70	0.83
9	A	1122	1084	15.84	2.04	0.74	0.85
10	A	998	964	53.00	4.26	0.75	0.86
11	A	871	841	0.12	8.57	0.13	0.24
12	A	539	520	4.19	0.70	0.71	0.83
13	A	245	236	3.90	0.31	0.25	0.39
14	A	88	85	3.99	0.02	0.63	0.78
15	B	3112	3007	38.32	44.73	0.75	0.86
16	B	3075	2971	44.04	70.68	0.75	0.86
17	B	3054	2951	58.50	58.12	0.75	0.86
18	B	1530	1478	4.42	0.00	0.75	0.86
19	B	1421	1373	11.85	1.68	0.75	0.86
20	B	1406	1358	3.22	0.68	0.75	0.86
21	B	1266	1223	6.42	1.20	0.75	0.86
22	B	1127	1089	16.14	0.45	0.75	0.86
23	B	1075	1038	91.49	3.57	0.75	0.86
24	B	964	931	37.84	3.48	0.75	0.86
25	B	784	757	4.00	0.90	0.75	0.86
26	B	416	402	7.72	0.47	0.75	0.86
27	B	186	179	10.88	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.977
C2	0.000	1.265	0.139
C3	0.000	-1.265	0.139
F4	1.174	1.322	-0.622
F5	-1.174	-1.322	-0.622
H6	0.883	-0.005	1.627
H7	-0.883	0.005	1.627
H8	-0.842	1.279	-0.556
H9	-0.028	2.160	0.766
H10	0.842	-1.279	-0.556
H11	0.028	-2.160	0.766

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5171	1.5171	2.3839	2.3839	1.0959	1.0959	2.1665	2.1705	2.1665	2.1705
C2	1.5171		2.5295	1.4006	2.9408	2.1454	2.1399	1.0922	1.0931	2.7679	3.4817
C3	1.5171	2.5295		2.9408	1.4006	2.1399	2.1454	2.7679	3.4817	1.0922	1.0931
F4	2.3839	1.4006	2.9408		3.5357	2.6271	3.3200	2.0180	2.0188	2.6223	3.9194
F5	2.3839	2.9408	1.4006	3.5357		3.3200	2.6271	2.6223	3.9194	2.0180	2.0188
H6	1.0959	2.1454	2.1399	2.6271	3.3200		1.7653	3.0635	2.5013	2.5273	2.4732
H7	1.0959	2.1399	2.1454	3.3200	2.6271	1.7653		2.5273	2.4732	3.0635	2.5013
H8	2.1665	1.0922	2.7679	2.0180	2.6223	3.0635	2.5273		1.7849	3.0624	3.7854
H9	2.1705	1.0931	3.4817	2.0188	3.9194	2.5013	2.4732	1.7849		3.7854	4.3204
H10	2.1665	2.7679	1.0922	2.6223	2.0180	2.5273	3.0635	3.0624	3.7854		1.7849
H11	2.1705	3.4817	1.0931	3.9194	2.0188	2.4732	2.5013	3.7854	4.3204	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.522	C1	C2	H8	111.222
C1	C2	H9	111.489	C1	C3	F5	109.522
C1	C3	H10	111.222	C1	C3	H11	111.489
C2	C1	C3	112.960	C2	C1	H6	109.319
C2	C1	H7	108.895	C3	C1	H6	108.895
C3	C1	H7	109.319	F4	C2	H8	107.462
F4	C2	H9	107.466	F5	C3	H10	107.462
F5	C3	H11	107.466	H6	C1	H7	107.295
H8	C2	H9	109.527	H10	C3	H11	109.527

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

using model chemistry: B3LYPultrafine/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	-0.488
2	C	-0.091
3	C	-0.091
4	F	-0.286
5	F	-0.286
6	H	0.213
7	H	0.213
8	H	0.209
9	H	0.201
10	H	0.209
11	H	0.201

	x	y	z
x	4.965	-0.044	0.000
y	-0.044	5.562	0.000
z	0.000	0.000	5.030

<r²>	130.011
(<r²>)^1/2	11.402

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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