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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	3001	27.10	43.78	0.73	0.85
2	A	3111	2955	4.59	163.68	0.03	0.07
3	A	3097	2941	0.11	79.17	0.22	0.36
4	A	1570	1491	1.80	21.33	0.74	0.85
5	A	1524	1447	9.87	11.34	0.75	0.86
6	A	1473	1399	5.65	4.48	0.75	0.86
7	A	1355	1286	0.36	27.22	0.71	0.83
8	A	1276	1211	0.03	14.62	0.74	0.85
9	A	1138	1081	9.49	2.45	0.74	0.85
10	A	1031	979	31.95	5.45	0.67	0.80
11	A	899	854	0.74	10.74	0.14	0.25
12	A	555	527	2.77	0.92	0.71	0.83
13	A	262	249	4.83	0.30	0.47	0.64
14	A	92	88	3.21	0.03	0.55	0.71
15	B	3171	3011	25.36	11.50	0.75	0.86
16	B	3149	2990	11.95	93.28	0.75	0.86
17	B	3097	2941	66.37	38.49	0.75	0.86
18	B	1584	1504	7.41	0.07	0.75	0.86
19	B	1446	1373	9.95	1.33	0.75	0.86
20	B	1426	1354	4.41	2.78	0.75	0.86
21	B	1267	1203	7.72	2.68	0.75	0.86
22	B	1142	1085	19.39	0.10	0.75	0.86
23	B	1103	1047	38.27	4.63	0.75	0.86
24	B	1000	949	18.96	4.71	0.75	0.86
25	B	800	760	2.39	0.71	0.75	0.86
26	B	392	373	7.57	0.35	0.75	0.86
27	B	212	202	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)