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	hartrees
Energy at 0K	-317.364186
Energy at 298.15K
HF Energy	-317.364186
Nuclear repulsion energy	184.567005

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	3096	3096	40.70	49.58	0.75	0.86
2	A	3029	3029	2.98	227.27	0.01	0.03
3	A	3002	3002	11.04	69.94	0.28	0.44
4	A	1523	1523	0.62	21.07	0.72	0.84
5	A	1486	1486	7.61	11.90	0.74	0.85
6	A	1418	1418	8.27	3.43	0.72	0.84
7	A	1305	1305	0.41	27.07	0.71	0.83
8	A	1211	1211	0.35	17.33	0.74	0.85
9	A	1100	1100	5.36	3.38	0.75	0.86
10	A	940	940	40.97	6.19	0.75	0.86
11	A	854	854	1.91	9.65	0.08	0.15
12	A	526	526	3.30	1.19	0.70	0.83
13	A	248	248	5.44	0.38	0.40	0.57
14	A	89	89	4.82	0.08	0.70	0.83
15	B	3096	3096	34.52	43.08	0.75	0.86
16	B	3054	3054	32.19	78.60	0.75	0.86
17	B	3023	3023	69.53	51.81	0.75	0.86
18	B	1526	1526	4.05	0.09	0.75	0.86
19	B	1406	1406	2.06	0.64	0.75	0.86
20	B	1386	1386	9.47	5.23	0.75	0.86
21	B	1211	1211	5.24	2.58	0.75	0.86
22	B	1117	1117	11.40	1.03	0.75	0.86
23	B	1052	1052	33.97	2.39	0.75	0.86
24	B	928	928	52.39	4.95	0.75	0.86
25	B	778	778	5.75	1.72	0.75	0.86
26	B	400	400	8.36	0.50	0.75	0.86
27	B	189	189	14.27	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.995
C2	0.000	1.268	0.149
C3	0.000	-1.268	0.149
F4	1.226	1.305	-0.637
F5	-1.226	-1.305	-0.637
H6	0.888	-0.007	1.647
H7	-0.888	0.007	1.647
H8	-0.840	1.270	-0.557
H9	-0.019	2.174	0.769
H10	0.840	-1.270	-0.557
H11	0.019	-2.174	0.769

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5240	1.5240	2.4227	2.4227	1.1013	1.1013	2.1740	2.1858	2.1740	2.1858
C2	1.5240		2.5354	1.4570	2.9561	2.1577	2.1495	1.0969	1.0981	2.7649	3.4971
C3	1.5240	2.5354		2.9561	1.4570	2.1495	2.1577	2.7649	3.4971	1.0969	1.0981
F4	2.4227	1.4570	2.9561		3.5807	2.6554	3.3717	2.0677	2.0694	2.6050	3.9415
F5	2.4227	2.9561	1.4570	3.5807		3.3717	2.6554	2.6050	3.9415	2.0677	2.0694
H6	1.1013	2.1577	2.1495	2.6554	3.3717		1.7755	3.0773	2.5197	2.5402	2.4944
H7	1.1013	2.1495	2.1577	3.3717	2.6554	1.7755		2.5402	2.4944	3.0773	2.5197
H8	2.1740	1.0969	2.7649	2.0677	2.6050	3.0773	2.5402		1.8020	3.0456	3.7891
H9	2.1858	1.0981	3.4971	2.0694	3.9415	2.5197	2.4944	1.8020		3.7891	4.3482
H10	2.1740	2.7649	1.0969	2.6050	2.0677	2.5402	3.0773	3.0456	3.7891		1.8020
H11	2.1858	3.4971	1.0981	3.9415	2.0694	2.4944	2.5197	3.7891	4.3482	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.706	C1	C2	H8	111.040
C1	C2	H9	111.920	C1	C3	F5	108.706
C1	C3	H10	111.040	C1	C3	H11	111.920
C2	C1	C3	112.573	C2	C1	H6	109.493
C2	C1	H7	108.859	C3	C1	H6	108.859
C3	C1	H7	109.493	F4	C2	H8	107.276
F4	C2	H9	107.343	F5	C3	H10	107.276
F5	C3	H11	107.343	H6	C1	H7	107.433
H8	C2	H9	110.360	H10	C3	H11	110.360

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

using model chemistry: B97D3/6-31G

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	-0.332
2	C	0.032
3	C	0.032
4	F	-0.345
5	F	-0.345
6	H	0.162
7	H	0.162
8	H	0.168
9	H	0.149
10	H	0.168
11	H	0.149

	x	y	z
x	4.843	0.039	0.000
y	0.039	5.190	0.000
z	0.000	0.000	4.761

<r²>	132.179
(<r²>)^1/2	11.497

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

using model chemistry: B97D3/6-31G

States and conformations

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