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	hartrees
Energy at 0K	-317.481588
Energy at 298.15K
HF Energy	-317.481588
Nuclear repulsion energy	185.054848

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	3066	3066	33.71	45.14	0.73	0.85
2	A	3006	3006	5.89	319.88	0.01	0.03
3	A	2988	2988	9.09	80.92	0.19	0.32
4	A	1458	1458	0.12	7.89	0.72	0.84
5	A	1405	1405	8.39	4.81	0.75	0.86
6	A	1376	1376	6.16	0.90	0.10	0.17
7	A	1273	1273	0.53	10.81	0.62	0.77
8	A	1198	1198	0.67	4.22	0.62	0.76
9	A	1082	1082	13.08	1.22	0.74	0.85
10	A	945	945	56.67	4.74	0.73	0.84
11	A	847	847	1.55	11.35	0.05	0.10
12	A	514	514	3.11	0.66	0.67	0.80
13	A	240	240	4.11	0.41	0.19	0.32
14	A	81	81	4.20	0.13	0.74	0.85
15	B	3066	3066	27.54	43.76	0.75	0.86
16	B	3038	3038	27.27	79.31	0.75	0.86
17	B	3002	3002	68.97	35.90	0.75	0.86
18	B	1456	1456	3.78	0.23	0.75	0.86
19	B	1362	1362	8.19	0.24	0.75	0.86
20	B	1338	1338	3.40	0.47	0.75	0.86
21	B	1211	1211	4.46	0.65	0.75	0.86
22	B	1088	1088	8.09	0.73	0.75	0.86
23	B	1024	1024	94.06	2.44	0.75	0.86
24	B	920	920	60.05	3.33	0.75	0.86
25	B	756	756	5.51	1.08	0.75	0.86
26	B	406	406	8.34	0.32	0.75	0.86
27	B	173	173	9.21	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.276	0.129
C3	0.000	-1.276	0.129
F4	1.214	1.377	-0.602
F5	-1.214	-1.377	-0.602
H6	0.889	-0.010	1.612
H7	-0.889	0.010	1.612
H8	-0.820	1.286	-0.608
H9	-0.063	2.171	0.770
H10	0.820	-1.286	-0.608
H11	0.063	-2.171	0.770

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5218	1.5218	2.4088	2.4088	1.1043	1.1043	2.1853	2.1799	2.1853	2.1799
C2	1.5218		2.5521	1.4204	3.0074	2.1557	2.1435	1.1018	1.1026	2.7886	3.5066
C3	1.5218	2.5521		3.0074	1.4204	2.1435	2.1557	2.7886	3.5066	1.1018	1.1026
F4	2.4088	1.4204	3.0074		3.6708	2.6331	3.3458	2.0354	2.0355	2.6915	3.9739
F5	2.4088	3.0074	1.4204	3.6708		3.3458	2.6331	2.6915	3.9739	2.0354	2.0355
H6	1.1043	2.1557	2.1435	2.6331	3.3458		1.7788	3.0868	2.5247	2.5613	2.4619
H7	1.1043	2.1435	2.1557	3.3458	2.6331	1.7788		2.5613	2.4619	3.0868	2.5247
H8	2.1853	1.1018	2.7886	2.0354	2.6915	3.0868	2.5613		1.8037	3.0494	3.8242
H9	2.1799	1.1026	3.5066	2.0355	3.9739	2.5247	2.4619	1.8037		3.8242	4.3435
H10	2.1853	2.7886	1.1018	2.6915	2.0354	2.5613	3.0868	3.0494	3.8242		1.8037
H11	2.1799	3.5066	1.1026	3.9739	2.0355	2.4619	2.5247	3.8242	4.3435	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.864	C1	C2	H8	111.806
C1	C2	H9	111.323	C1	C3	F5	109.864
C1	C3	H10	111.806	C1	C3	H11	111.323
C2	C1	C3	113.971	C2	C1	H6	109.312
C2	C1	H7	108.373	C3	C1	H6	108.373
C3	C1	H7	109.312	F4	C2	H8	106.928
F4	C2	H9	106.888	F5	C3	H10	106.928
F5	C3	H11	106.888	H6	C1	H7	107.297
H8	C2	H9	109.817	H10	C3	H11	109.817

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

using model chemistry: B97D3/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	0.590
2	C	0.998
3	C	0.998
4	F	-0.455
5	F	-0.455
6	H	-0.264
7	H	-0.264
8	H	-0.281
9	H	-0.293
10	H	-0.281
11	H	-0.293

	x	y	z
x	6.205	0.082	0.000
y	0.082	6.866	0.000
z	0.000	0.000	6.181

<r²>	134.473
(<r²>)^1/2	11.596

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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