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	hartrees
Energy at 0K	-317.652181
Energy at 298.15K
HF Energy	-317.652181
Nuclear repulsion energy	188.120990

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	3121	2994	30.96	46.22	0.68	0.81
2	A	3070	2945	3.83	285.47	0.01	0.01
3	A	3058	2934	3.96	51.81	0.43	0.60
4	A	1517	1455	0.58	10.14	0.71	0.83
5	A	1455	1396	8.84	5.49	0.74	0.85
6	A	1439	1380	7.14	1.35	0.12	0.21
7	A	1320	1266	0.99	13.53	0.68	0.81
8	A	1250	1199	0.56	5.33	0.64	0.78
9	A	1138	1091	24.27	1.70	0.71	0.83
10	A	1024	982	42.95	3.82	0.75	0.85
11	A	885	849	0.00	8.82	0.10	0.18
12	A	535	513	2.99	0.57	0.67	0.80
13	A	245	235	3.83	0.28	0.27	0.43
14	A	88	84	3.68	0.05	0.70	0.83
15	B	3123	2995	27.44	24.54	0.75	0.86
16	B	3104	2977	18.58	90.46	0.75	0.86
17	B	3066	2941	59.21	38.59	0.75	0.86
18	B	1516	1454	5.31	0.06	0.75	0.86
19	B	1418	1360	11.15	0.44	0.75	0.86
20	B	1395	1338	1.39	0.49	0.75	0.86
21	B	1267	1215	6.77	0.88	0.75	0.86
22	B	1128	1082	17.19	0.64	0.75	0.86
23	B	1104	1059	113.81	2.87	0.75	0.86
24	B	971	931	22.29	2.59	0.75	0.86
25	B	788	755	1.95	0.78	0.75	0.86
26	B	418	401	7.56	0.31	0.75	0.86
27	B	178	170	9.12	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
C2	0.000	1.259	0.124
C3	0.000	-1.259	0.124
F4	1.180	1.346	-0.598
F5	-1.180	-1.346	-0.598
H6	0.880	-0.005	1.603
H7	-0.880	0.005	1.603
H8	-0.826	1.260	-0.589
H9	-0.069	2.148	0.754
H10	0.826	-1.260	-0.589
H11	0.069	-2.148	0.754

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5091	1.5091	2.3706	2.3706	1.0925	1.0925	2.1578	2.1582	2.1578	2.1582
C2	1.5091		2.5185	1.3864	2.9499	2.1353	2.1299	1.0908	1.0910	2.7455	3.4652
C3	1.5091	2.5185		2.9499	1.3864	2.1299	2.1353	2.7455	3.4652	1.0908	1.0910
F4	2.3706	1.3864	2.9499		3.5804	2.6001	3.3001	2.0077	2.0076	2.6304	3.9075
F5	2.3706	2.9499	1.3864	3.5804		3.3001	2.6001	2.6304	3.9075	2.0077	2.0076
H6	1.0925	2.1353	2.1299	2.6001	3.3001		1.7600	3.0519	2.5007	2.5268	2.4438
H7	1.0925	2.1299	2.1353	3.3001	2.6001	1.7600		2.5268	2.4438	3.0519	2.5007
H8	2.1578	1.0908	2.7455	2.0077	2.6304	3.0519	2.5268		1.7783	3.0133	3.7704
H9	2.1582	1.0910	3.4652	2.0076	3.9075	2.5007	2.4438	1.7783		3.7704	4.2973
H10	2.1578	2.7455	1.0908	2.6304	2.0077	2.5268	3.0519	3.0133	3.7704		1.7783
H11	2.1582	3.4652	1.0910	3.9075	2.0076	2.4438	2.5007	3.7704	4.2973	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.839	C1	C2	H8	111.164
C1	C2	H9	111.179	C1	C3	F5	109.839
C1	C3	H10	111.164	C1	C3	H11	111.179
C2	C1	C3	113.107	C2	C1	H6	109.275
C2	C1	H7	108.851	C3	C1	H6	108.851
C3	C1	H7	109.275	F4	C2	H8	107.686
F4	C2	H9	107.660	F5	C3	H10	107.686
F5	C3	H11	107.660	H6	C1	H7	107.321
H8	C2	H9	109.186	H10	C3	H11	109.186

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.184
2	C	0.139
3	C	0.139
4	F	-0.246
5	F	-0.246
6	H	0.083
7	H	0.083
8	H	0.057
9	H	0.059
10	H	0.057
11	H	0.059

	x	y	z
x	5.339	-0.007	0.000
y	-0.007	6.022	0.000
z	0.000	0.000	5.391

<r²>	129.922
(<r²>)^1/2	11.398

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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