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	hartrees
Energy at 0K	-317.407891
Energy at 298.15K
HF Energy	-317.407891
Nuclear repulsion energy	188.045412

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	3118	3118	28.64	46.33	0.67	0.81
2	A	3067	3067	3.81	294.91	0.01	0.01
3	A	3054	3054	3.74	53.39	0.38	0.55
4	A	1509	1509	0.54	9.57	0.71	0.83
5	A	1447	1447	9.37	5.02	0.74	0.85
6	A	1431	1431	7.19	1.24	0.11	0.19
7	A	1315	1315	1.02	13.92	0.67	0.80
8	A	1244	1244	0.43	5.29	0.62	0.77
9	A	1134	1134	25.86	1.80	0.71	0.83
10	A	1022	1022	42.79	3.79	0.73	0.84
11	A	886	886	0.01	8.95	0.09	0.17
12	A	534	534	2.95	0.60	0.70	0.82
13	A	243	243	3.91	0.30	0.25	0.40
14	A	85	85	3.77	0.06	0.75	0.85
15	B	3120	3120	24.96	24.56	0.75	0.86
16	B	3101	3101	17.48	88.50	0.75	0.86
17	B	3062	3062	57.93	37.70	0.75	0.86
18	B	1507	1507	6.03	0.10	0.75	0.86
19	B	1413	1413	11.53	0.35	0.75	0.86
20	B	1388	1388	1.70	0.56	0.75	0.86
21	B	1262	1262	6.40	0.88	0.75	0.86
22	B	1126	1126	13.35	0.70	0.75	0.86
23	B	1103	1103	121.20	2.92	0.75	0.86
24	B	968	968	22.56	2.61	0.75	0.86
25	B	785	785	1.76	0.74	0.75	0.86
26	B	418	418	7.66	0.32	0.75	0.86
27	B	177	177	9.04	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.955
C2	0.000	1.260	0.125
C3	0.000	-1.260	0.125
F4	1.180	1.347	-0.599
F5	-1.180	-1.347	-0.599
H6	0.881	-0.005	1.604
H7	-0.881	0.005	1.604
H8	-0.827	1.263	-0.589
H9	-0.067	2.149	0.756
H10	0.827	-1.263	-0.589
H11	0.067	-2.149	0.756

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5087	1.5087	2.3710	2.3710	1.0941	1.0941	2.1598	2.1590	2.1598	2.1590
C2	1.5087		2.5192	1.3867	2.9516	2.1364	2.1300	1.0924	1.0926	2.7492	3.4670
C3	1.5087	2.5192		2.9516	1.3867	2.1300	2.1364	2.7492	3.4670	1.0924	1.0926
F4	2.3710	1.3867	2.9516		3.5818	2.6021	3.3013	2.0083	2.0082	2.6344	3.9111
F5	2.3710	2.9516	1.3867	3.5818		3.3013	2.6021	2.6344	3.9111	2.0083	2.0082
H6	1.0941	2.1364	2.1300	2.6021	3.3013		1.7620	3.0555	2.5017	2.5288	2.4443
H7	1.0941	2.1300	2.1364	3.3013	2.6021	1.7620		2.5288	2.4443	3.0555	2.5017
H8	2.1598	1.0924	2.7492	2.0083	2.6344	3.0555	2.5288		1.7808	3.0194	3.7751
H9	2.1590	1.0926	3.4670	2.0082	3.9111	2.5017	2.4443	1.7808		3.7751	4.2996
H10	2.1598	2.7492	1.0924	2.6344	2.0083	2.5288	3.0555	3.0194	3.7751		1.7808
H11	2.1590	3.4670	1.0926	3.9111	2.0082	2.4443	2.5017	3.7751	4.2996	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.875	C1	C2	H8	111.257
C1	C2	H9	111.184	C1	C3	F5	109.875
C1	C3	H10	111.257	C1	C3	H11	111.184
C2	C1	C3	113.213	C2	C1	H6	109.300
C2	C1	H7	108.794	C3	C1	H6	108.794
C3	C1	H7	109.300	F4	C2	H8	107.613
F4	C2	H9	107.597	F5	C3	H10	107.613
F5	C3	H11	107.597	H6	C1	H7	107.270
H8	C2	H9	109.179	H10	C3	H11	109.179

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.130
2	C	0.076
3	C	0.076
4	F	-0.239
5	F	-0.239
6	H	0.071
7	H	0.071
8	H	0.081
9	H	0.077
10	H	0.081
11	H	0.077

	x	y	z
x	5.505	0.007	0.000
y	0.007	6.170	0.000
z	0.000	0.000	5.541

<r²>	130.157
(<r²>)^1/2	11.409

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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