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	hartrees
Energy at 0K	-317.295522
Energy at 298.15K
HF Energy	-317.295522
Nuclear repulsion energy	187.401851

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	3151	3010	24.39	50.03	0.73	0.84
2	A	3091	2952	3.90	254.02	0.01	0.03
3	A	3071	2933	6.25	80.23	0.21	0.34
4	A	1513	1446	0.43	12.25	0.75	0.86
5	A	1456	1391	12.73	6.83	0.74	0.85
6	A	1431	1367	8.26	1.49	0.33	0.49
7	A	1315	1256	0.76	17.50	0.70	0.82
8	A	1242	1187	0.34	6.17	0.66	0.80
9	A	1130	1079	25.52	1.88	0.74	0.85
10	A	1017	971	47.96	5.16	0.64	0.78
11	A	886	847	0.11	9.39	0.11	0.19
12	A	535	511	3.35	0.65	0.69	0.82
13	A	242	231	4.80	0.27	0.20	0.33
14	A	85	81	4.52	0.07	0.73	0.85
15	B	3151	3010	21.66	42.23	0.75	0.86
16	B	3124	2984	18.36	81.16	0.75	0.86
17	B	3087	2949	55.91	42.09	0.75	0.86
18	B	1513	1445	5.78	0.06	0.75	0.86
19	B	1420	1357	13.07	0.73	0.75	0.86
20	B	1386	1324	4.50	1.12	0.75	0.86
21	B	1258	1202	6.07	0.94	0.75	0.86
22	B	1128	1078	9.95	1.20	0.75	0.86
23	B	1098	1049	129.71	3.39	0.75	0.86
24	B	968	924	29.33	3.21	0.75	0.86
25	B	785	750	1.99	0.79	0.75	0.86
26	B	417	398	8.32	0.36	0.75	0.86
27	B	175	168	10.71	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.961
C2	0.000	1.264	0.129
C3	0.000	-1.264	0.129
F4	1.185	1.343	-0.605
F5	-1.185	-1.343	-0.605
H6	0.884	-0.006	1.611
H7	-0.884	0.006	1.611
H8	-0.828	1.274	-0.587
H9	-0.052	2.156	0.761
H10	0.828	-1.274	-0.587
H11	0.052	-2.156	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5125	1.5125	2.3786	2.3786	1.0970	1.0970	2.1684	2.1660	2.1684	2.1660
C2	1.5125		2.5270	1.3963	2.9557	2.1416	2.1348	1.0945	1.0948	2.7633	3.4779
C3	1.5125	2.5270		2.9557	1.3963	2.1348	2.1416	2.7633	3.4779	1.0945	1.0948
F4	2.3786	1.3963	2.9557		3.5821	2.6109	3.3129	2.0144	2.0144	2.6410	3.9231
F5	2.3786	2.9557	1.3963	3.5821		3.3129	2.6109	2.6410	3.9231	2.0144	2.0144
H6	1.0970	2.1416	2.1348	2.6109	3.3129		1.7673	3.0650	2.5043	2.5376	2.4571
H7	1.0970	2.1348	2.1416	3.3129	2.6109	1.7673		2.5376	2.4571	3.0650	2.5043
H8	2.1684	1.0945	2.7633	2.0144	2.6410	3.0650	2.5376		1.7877	3.0384	3.7888
H9	2.1660	1.0948	3.4779	2.0144	3.9231	2.5043	2.4571	1.7877		3.7888	4.3135
H10	2.1684	2.7633	1.0945	2.6410	2.0144	2.5376	3.0650	3.0384	3.7888		1.7877
H11	2.1660	3.4779	1.0948	3.9231	2.0144	2.4571	2.5043	3.7888	4.3135	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.650	C1	C2	H8	111.556
C1	C2	H9	111.344	C1	C3	F5	109.650
C1	C3	H10	111.556	C1	C3	H11	111.344
C2	C1	C3	113.313	C2	C1	H6	109.274
C2	C1	H7	108.744	C3	C1	H6	108.744
C3	C1	H7	109.274	F4	C2	H8	107.322
F4	C2	H9	107.303	F5	C3	H10	107.322
F5	C3	H11	107.303	H6	C1	H7	107.319
H8	C2	H9	109.494	H10	C3	H11	109.494

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.357
2	C	-0.027
3	C	-0.027
4	F	-0.317
5	F	-0.317
6	H	0.189
7	H	0.189
8	H	0.176
9	H	0.158
10	H	0.176
11	H	0.158

	x	y	z
x	5.393	0.029	0.000
y	0.029	5.929	0.000
z	0.000	0.000	5.395

<r²>	130.873
(<r²>)^1/2	11.440

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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