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	hartrees
Energy at 0K	-317.558496
Energy at 298.15K
HF Energy	-317.558496
Nuclear repulsion energy	186.780011

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	3144	3010	25.68	43.65	0.69	0.82
2	A	3082	2950	3.92	281.38	0.01	0.02
3	A	3062	2931	7.66	73.35	0.18	0.30
4	A	1497	1433	0.19	6.69	0.74	0.85
5	A	1441	1379	12.22	4.38	0.71	0.83
6	A	1417	1357	4.46	0.79	0.06	0.11
7	A	1309	1253	1.23	10.19	0.63	0.77
8	A	1234	1181	0.61	3.80	0.57	0.73
9	A	1121	1073	21.49	1.47	0.74	0.85
10	A	1001	958	50.76	4.26	0.68	0.81
11	A	883	845	0.58	11.33	0.06	0.11
12	A	532	509	3.21	0.58	0.66	0.79
13	A	246	236	4.46	0.34	0.19	0.33
14	A	84	80	4.39	0.10	0.74	0.85
15	B	3143	3009	21.02	39.43	0.75	0.86
16	B	3117	2984	21.86	65.52	0.75	0.86
17	B	3078	2947	57.43	32.85	0.75	0.86
18	B	1496	1432	5.84	0.14	0.75	0.86
19	B	1414	1353	11.11	0.05	0.75	0.86
20	B	1374	1315	2.45	0.43	0.75	0.86
21	B	1250	1197	5.85	0.43	0.75	0.86
22	B	1124	1076	7.64	1.06	0.75	0.86
23	B	1082	1036	119.72	2.80	0.75	0.86
24	B	960	919	38.27	2.66	0.75	0.86
25	B	781	747	3.38	0.89	0.75	0.86
26	B	418	400	8.64	0.29	0.75	0.86
27	B	179	171	9.98	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.267	0.128
C3	0.000	-1.267	0.128
F4	1.194	1.353	-0.602
F5	-1.194	-1.353	-0.602
H6	0.887	-0.008	1.609
H7	-0.887	0.008	1.609
H8	-0.824	1.276	-0.597
H9	-0.056	2.160	0.763
H10	0.824	-1.276	-0.597
H11	0.056	-2.160	0.763

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5149	1.5149	2.3854	2.3854	1.0999	1.0999	2.1744	2.1697	2.1744	2.1697
C2	1.5149		2.5335	1.4019	2.9698	2.1463	2.1364	1.0978	1.0980	2.7696	3.4858
C3	1.5149	2.5335		2.9698	1.4019	2.1364	2.1463	2.7696	3.4858	1.0978	1.0980
F4	2.3854	1.4019	2.9698		3.6088	2.6141	3.3204	2.0200	2.0197	2.6547	3.9368
F5	2.3854	2.9698	1.4019	3.6088		3.3204	2.6141	2.6547	3.9368	2.0200	2.0197
H6	1.0999	2.1463	2.1364	2.6141	3.3204		1.7740	3.0733	2.5114	2.5451	2.4566
H7	1.0999	2.1364	2.1463	3.3204	2.6141	1.7740		2.5451	2.4566	3.0733	2.5114
H8	2.1744	1.0978	2.7696	2.0200	2.6547	3.0733	2.5451		1.7952	3.0383	3.7993
H9	2.1697	1.0980	3.4858	2.0197	3.9368	2.5114	2.4566	1.7952		3.7993	4.3217
H10	2.1744	2.7696	1.0978	2.6547	2.0200	2.5451	3.0733	3.0383	3.7993		1.7952
H11	2.1697	3.4858	1.0980	3.9368	2.0197	2.4566	2.5114	3.7993	4.3217	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.671	C1	C2	H8	111.668
C1	C2	H9	111.273	C1	C3	F5	109.671
C1	C3	H10	111.668	C1	C3	H11	111.273
C2	C1	C3	113.479	C2	C1	H6	109.311
C2	C1	H7	108.537	C3	C1	H6	108.537
C3	C1	H7	109.311	F4	C2	H8	107.196
F4	C2	H9	107.163	F5	C3	H10	107.196
F5	C3	H11	107.163	H6	C1	H7	107.499
H8	C2	H9	109.686	H10	C3	H11	109.686

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.464
2	C	0.895
3	C	0.895
4	F	-0.457
5	F	-0.457
6	H	-0.220
7	H	-0.220
8	H	-0.233
9	H	-0.217
10	H	-0.233
11	H	-0.217

	x	y	z
x	5.888	0.057	0.000
y	0.057	6.467	0.000
z	0.000	0.000	5.868

<r²>	131.753
(<r²>)^1/2	11.478

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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