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	hartrees
Energy at 0K	-317.651948
Energy at 298.15K
HF Energy	-317.651948
Nuclear repulsion energy	184.675059

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	3028	3020	32.39	47.14	0.74	0.85
2	A	2979	2971	3.52	270.93	0.02	0.03
3	A	2956	2948	7.28	91.82	0.18	0.31
4	A	1473	1469	0.50	12.78	0.72	0.83
5	A	1419	1416	7.10	6.57	0.75	0.86
6	A	1392	1389	8.55	2.31	0.47	0.64
7	A	1277	1273	0.10	19.04	0.70	0.82
8	A	1204	1201	0.78	9.19	0.70	0.82
9	A	1081	1078	8.79	1.85	0.73	0.85
10	A	927	924	57.01	4.96	0.74	0.85
11	A	831	829	0.85	8.98	0.10	0.18
12	A	514	513	3.86	0.87	0.73	0.84
13	A	237	236	4.05	0.48	0.24	0.38
14	A	82	82	4.44	0.07	0.74	0.85
15	B	3027	3020	24.91	48.74	0.75	0.86
16	B	2993	2986	38.36	68.10	0.75	0.86
17	B	2973	2966	47.31	56.58	0.75	0.86
18	B	1472	1468	4.21	0.09	0.75	0.86
19	B	1366	1362	10.76	1.93	0.75	0.86
20	B	1360	1356	1.82	0.75	0.75	0.86
21	B	1215	1212	3.64	1.92	0.75	0.86
22	B	1080	1077	11.46	0.39	0.75	0.86
23	B	1010	1007	69.87	2.47	0.75	0.86
24	B	913	911	69.17	3.85	0.75	0.86
25	B	756	754	7.16	1.54	0.75	0.86
26	B	405	404	8.32	0.56	0.75	0.86
27	B	170	170	10.15	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.280	0.133
C3	0.000	-1.280	0.133
F4	1.214	1.376	-0.610
F5	-1.214	-1.376	-0.610
H6	0.886	-0.008	1.618
H7	-0.886	0.008	1.618
H8	-0.825	1.294	-0.591
H9	-0.055	2.171	0.774
H10	0.825	-1.294	-0.591
H11	0.055	-2.171	0.774

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5259	1.5259	2.4171	2.4171	1.1013	1.1013	2.1841	2.1795	2.1841	2.1795
C2	1.5259		2.5607	1.4265	3.0134	2.1560	2.1463	1.0977	1.0984	2.7983	3.5104
C3	1.5259	2.5607		3.0134	1.4265	2.1463	2.1560	2.7983	3.5104	1.0977	1.0984
F4	2.4171	1.4265	3.0134		3.6690	2.6432	3.3530	2.0399	2.0394	2.6976	3.9794
F5	2.4171	3.0134	1.4265	3.6690		3.3530	2.6432	2.6976	3.9794	2.0399	2.0394
H6	1.1013	2.1560	2.1463	2.6432	3.3530		1.7719	3.0821	2.5187	2.5564	2.4652
H7	1.1013	2.1463	2.1560	3.3530	2.6432	1.7719		2.5564	2.4652	3.0821	2.5187
H8	2.1841	1.0977	2.7983	2.0399	2.6976	3.0821	2.5564		1.7960	3.0682	3.8262
H9	2.1795	1.0984	3.5104	2.0394	3.9794	2.5187	2.4652	1.7960		3.8262	4.3426
H10	2.1841	2.7983	1.0977	2.6976	2.0399	2.5564	3.0821	3.0682	3.8262		1.7960
H11	2.1795	3.5104	1.0984	3.9794	2.0394	2.4652	2.5187	3.8262	4.3426	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.860	C1	C2	H8	111.667
C1	C2	H9	111.255	C1	C3	F5	109.860
C1	C3	H10	111.667	C1	C3	H11	111.255
C2	C1	C3	114.083	C2	C1	H6	109.230
C2	C1	H7	108.480	C3	C1	H6	108.480
C3	C1	H7	109.230	F4	C2	H8	107.107
F4	C2	H9	107.030	F5	C3	H10	107.107
F5	C3	H11	107.030	H6	C1	H7	107.114
H8	C2	H9	109.730	H10	C3	H11	109.730

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

using model chemistry: BLYP/TZVP

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	-0.206
2	C	-0.013
3	C	-0.013
4	F	-0.251
5	F	-0.251
6	H	0.119
7	H	0.119
8	H	0.127
9	H	0.120
10	H	0.127
11	H	0.120

	x	y	z
x	5.637	0.030	0.000
y	0.030	6.273	0.000
z	0.000	0.000	5.661

<r²>	135.030
(<r²>)^1/2	11.620

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

using model chemistry: BLYP/TZVP

States and conformations

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