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	hartrees
Energy at 0K	-317.617031
Energy at 298.15K
HF Energy	-317.617031
Nuclear repulsion energy	187.205263

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	3114	3003	29.58	45.50	0.72	0.84
2	A	3061	2952	3.85	276.69	0.01	0.02
3	A	3046	2938	4.62	65.98	0.29	0.44
4	A	1509	1455	0.70	12.26	0.72	0.84
5	A	1449	1397	10.89	6.09	0.74	0.85
6	A	1436	1385	7.37	1.89	0.46	0.63
7	A	1317	1270	0.64	19.09	0.71	0.83
8	A	1247	1203	0.55	7.36	0.66	0.79
9	A	1125	1085	19.81	1.83	0.73	0.84
10	A	1005	969	51.11	4.58	0.72	0.84
11	A	874	843	0.10	8.59	0.12	0.21
12	A	534	515	3.49	0.71	0.73	0.84
13	A	242	233	4.18	0.39	0.22	0.36
14	A	85	82	4.46	0.05	0.73	0.84
15	B	3115	3004	25.17	32.39	0.75	0.86
16	B	3092	2982	19.29	86.43	0.75	0.86
17	B	3057	2948	58.29	41.80	0.75	0.86
18	B	1509	1456	5.82	0.02	0.75	0.86
19	B	1415	1364	12.42	1.08	0.75	0.86
20	B	1393	1343	3.16	1.11	0.75	0.86
21	B	1265	1219	5.12	1.29	0.75	0.86
22	B	1122	1082	13.22	0.71	0.75	0.86
23	B	1084	1045	115.75	3.11	0.75	0.86
24	B	963	929	34.16	3.16	0.75	0.86
25	B	782	755	2.82	1.03	0.75	0.86
26	B	418	403	8.17	0.46	0.75	0.86
27	B	176	170	10.15	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
C2	0.000	1.266	0.130
C3	0.000	-1.266	0.130
F4	1.183	1.360	-0.604
F5	-1.183	-1.360	-0.604
H6	0.881	-0.008	1.606
H7	-0.881	0.008	1.606
H8	-0.830	1.278	-0.581
H9	-0.060	2.151	0.769
H10	0.830	-1.278	-0.581
H11	0.060	-2.151	0.769

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5123	1.5123	2.3837	2.3837	1.0949	1.0949	2.1641	2.1603	2.1641	2.1603
C2	1.5123		2.5329	1.3951	2.9721	2.1399	2.1308	1.0926	1.0932	2.7689	3.4775
C3	1.5123	2.5329		2.9721	1.3951	2.1308	2.1399	2.7689	3.4775	1.0926	1.0932
F4	2.3837	1.3951	2.9721		3.6039	2.6164	3.3125	2.0148	2.0143	2.6609	3.9333
F5	2.3837	2.9721	1.3951	3.6039		3.3125	2.6164	2.6609	3.9333	2.0148	2.0143
H6	1.0949	2.1399	2.1308	2.6164	3.3125		1.7624	3.0597	2.4996	2.5291	2.4433
H7	1.0949	2.1308	2.1399	3.3125	2.6164	1.7624		2.5291	2.4433	3.0597	2.4996
H8	2.1641	1.0926	2.7689	2.0148	2.6609	3.0597	2.5291		1.7823	3.0477	3.7911
H9	2.1603	1.0932	3.4775	2.0143	3.9333	2.4996	2.4433	1.7823		3.7911	4.3043
H10	2.1641	2.7689	1.0926	2.6609	2.0148	2.5291	3.0597	3.0477	3.7911		1.7823
H11	2.1603	3.4775	1.0932	3.9333	2.0143	2.4433	2.4996	3.7911	4.3043	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.083	C1	C2	H8	111.340
C1	C2	H9	111.001	C1	C3	F5	110.083
C1	C3	H10	111.340	C1	C3	H11	111.001
C2	C1	C3	113.748	C2	C1	H6	109.279
C2	C1	H7	108.571	C3	C1	H6	108.571
C3	C1	H7	109.279	F4	C2	H8	107.546
F4	C2	H9	107.479	F5	C3	H10	107.546
F5	C3	H11	107.479	H6	C1	H7	107.192
H8	C2	H9	109.254	H10	C3	H11	109.254

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

using model chemistry: B3PW91/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	-0.238
2	C	-0.009
3	C	-0.009
4	F	-0.248
5	F	-0.248
6	H	0.128
7	H	0.128
8	H	0.128
9	H	0.120
10	H	0.128
11	H	0.120

	x	y	z
x	5.318	0.001	0.000
y	0.001	5.881	0.000
z	0.000	0.000	5.338

<r²>	131.456
(<r²>)^1/2	11.465

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

using model chemistry: B3PW91/TZVP

States and conformations

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