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	hartrees
Energy at 0K	-315.804147
Energy at 298.15K
HF Energy	-315.804147
Nuclear repulsion energy	189.026623

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	3160	3016	27.10	43.78	0.73	0.85
2	A	3111	2970	4.59	163.68	0.03	0.07
3	A	3097	2957	0.11	79.17	0.22	0.36
4	A	1570	1499	1.80	21.33	0.74	0.85
5	A	1524	1454	9.87	11.34	0.75	0.86
6	A	1473	1406	5.65	4.48	0.75	0.86
7	A	1355	1293	0.36	27.22	0.71	0.83
8	A	1276	1218	0.03	14.62	0.74	0.85
9	A	1138	1087	9.49	2.45	0.74	0.85
10	A	1031	984	31.95	5.45	0.67	0.80
11	A	899	858	0.74	10.74	0.14	0.25
12	A	555	529	2.77	0.92	0.71	0.83
13	A	262	250	4.83	0.30	0.47	0.64
14	A	92	88	3.21	0.03	0.55	0.71
15	B	3171	3027	25.36	11.50	0.75	0.86
16	B	3149	3006	11.95	93.28	0.75	0.86
17	B	3097	2957	66.37	38.49	0.75	0.86
18	B	1584	1512	7.41	0.07	0.75	0.86
19	B	1446	1380	9.95	1.33	0.75	0.86
20	B	1426	1362	4.41	2.78	0.75	0.86
21	B	1267	1209	7.72	2.68	0.75	0.86
22	B	1142	1091	19.39	0.10	0.75	0.86
23	B	1103	1053	38.27	4.63	0.75	0.86
24	B	1000	954	18.96	4.71	0.75	0.86
25	B	800	764	2.39	0.71	0.75	0.86
26	B	392	375	7.57	0.35	0.75	0.86
27	B	212	203	16.03	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.039
C2	0.000	1.233	0.152
C3	0.000	-1.233	0.152
F4	1.166	1.183	-0.662
F5	-1.166	-1.183	-0.662
H6	0.891	-0.006	1.674
H7	-0.891	0.006	1.674
H8	-0.882	1.198	-0.491
H9	0.005	2.156	0.739
H10	0.882	-1.198	-0.491
H11	-0.005	-2.156	0.739

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5192	1.5192	2.3776	2.3776	1.0937	1.0937	2.1339	2.1766	2.1339	2.1766
C2	1.5192		2.4666	1.4232	2.8037	2.1554	2.1482	1.0920	1.0931	2.6649	3.4394
C3	1.5192	2.4666		2.8037	1.4232	2.1482	2.1554	2.6649	3.4394	1.0920	1.0931
F4	2.3776	1.4232	2.8037		3.3222	2.6354	3.3273	2.0555	2.0632	2.4037	3.8051
F5	2.3776	2.8037	1.4232	3.3222		3.3273	2.6354	2.4037	3.8051	2.0555	2.0632
H6	1.0937	2.1554	2.1482	2.6354	3.3273		1.7815	3.0460	2.5166	2.4709	2.5094
H7	1.0937	2.1482	2.1554	3.3273	2.6354	1.7815		2.4709	2.5094	3.0460	2.5166
H8	2.1339	1.0920	2.6649	2.0555	2.4037	3.0460	2.4709		1.7932	2.9751	3.6779
H9	2.1766	1.0931	3.4394	2.0632	3.8051	2.5166	2.5094	1.7932		3.6779	4.3114
H10	2.1339	2.6649	1.0920	2.4037	2.0555	2.4709	3.0460	2.9751	3.6779		1.7932
H11	2.1766	3.4394	1.0931	3.8051	2.0632	2.5094	2.5166	3.6779	4.3114	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.767	C1	C2	H8	108.504
C1	C2	H9	111.822	C1	C3	F5	107.767
C1	C3	H10	108.504	C1	C3	H11	111.822
C2	C1	C3	108.550	C2	C1	H6	110.088
C2	C1	H7	109.521	C3	C1	H6	109.521
C3	C1	H7	110.088	F4	C2	H8	108.908
F4	C2	H9	109.459	F5	C3	H10	108.908
F5	C3	H11	109.459	H6	C1	H7	109.063
H8	C2	H9	110.303	H10	C3	H11	110.303

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

using model chemistry: mPW1PW91/3-21G

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	-0.556
2	C	-0.097
3	C	-0.097
4	F	-0.311
5	F	-0.311
6	H	0.239
7	H	0.239
8	H	0.232
9	H	0.215
10	H	0.232
11	H	0.215

	x	y	z
x	4.377	-0.026	0.000
y	-0.026	4.789	0.000
z	0.000	0.000	4.339

<r²>	123.494
(<r²>)^1/2	11.113

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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