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	hartrees
Energy at 0K	-317.482371
Energy at 298.15K
HF Energy	-317.482371
Nuclear repulsion energy	188.231302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2990	41.66
2	A	3074	2941	7.81
3	A	3062	2930	3.04
4	A	1542	1475	0.90
5	A	1487	1422	8.29
6	A	1459	1395	13.51
7	A	1325	1268	0.09
8	A	1258	1203	0.45
9	A	1139	1090	25.68
10	A	1033	989	37.01
11	A	887	848	0.00
12	A	545	521	3.25
13	A	244	234	3.44
14	A	88	84	2.97
15	B	3129	2994	45.01
16	B	3110	2975	14.79
17	B	3068	2935	77.23
18	B	1545	1478	3.66
19	B	1431	1369	15.01
20	B	1409	1348	3.91
21	B	1270	1215	6.34
22	B	1140	1090	29.02
23	B	1114	1066	80.66
24	B	983	940	18.96
25	B	788	754	1.33
26	B	416	398	6.44
27	B	192	184	10.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.986
C2	0.000	1.261	0.143
C3	0.000	-1.261	0.143
F4	1.152	1.302	-0.633
F5	-1.152	-1.302	-0.633
H6	0.884	-0.005	1.636
H7	-0.884	0.005	1.636
H8	-0.865	1.275	-0.529
H9	-0.021	2.158	0.773
H10	0.865	-1.275	-0.529
H11	0.021	-2.158	0.773

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5163	1.5163	2.3750	2.3750	1.0975	1.0975	2.1606	2.1688	2.1606	2.1688
C2	1.5163		2.5213	1.3894	2.9144	2.1475	2.1414	1.0955	1.0966	2.7625	3.4765
C3	1.5163	2.5213		2.9144	1.3894	2.1414	2.1475	2.7625	3.4765	1.0955	1.0966
F4	2.3750	1.3894	2.9144		3.4758	2.6317	3.3125	2.0196	2.0212	2.5950	3.9020
F5	2.3750	2.9144	1.3894	3.4758		3.3125	2.6317	2.5950	3.9020	2.0196	2.0212
H6	1.0975	2.1475	2.1414	2.6317	3.3125		1.7688	3.0634	2.4989	2.5095	2.4750
H7	1.0975	2.1414	2.1475	3.3125	2.6317	1.7688		2.5095	2.4750	3.0634	2.4989
H8	2.1606	1.0955	2.7625	2.0196	2.5950	3.0634	2.5095		1.7849	3.0823	3.7774
H9	2.1688	1.0966	3.4765	2.0212	3.9020	2.4989	2.4750	1.7849		3.7774	4.3167
H10	2.1606	2.7625	1.0955	2.5950	2.0196	2.5095	3.0634	3.0823	3.7774		1.7849
H11	2.1688	3.4765	1.0966	3.9020	2.0212	2.4750	2.4989	3.7774	4.3167	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.571	C1	C2	H8	110.605
C1	C2	H9	111.194	C1	C3	F5	109.571
C1	C3	H10	110.605	C1	C3	H11	111.194
C2	C1	C3	112.491	C2	C1	H6	109.447
C2	C1	H7	108.970	C3	C1	H6	108.970
C3	C1	H7	109.447	F4	C2	H8	108.150
F4	C2	H9	108.212	F5	C3	H10	108.150
F5	C3	H11	108.212	H6	C1	H7	107.384
H8	C2	H9	109.026	H10	C3	H11	109.026

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

using model chemistry: B3PW91/6-31G*

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	-0.397
2	C	0.008
3	C	0.008
4	F	-0.319
5	F	-0.319
6	H	0.179
7	H	0.179
8	H	0.172
9	H	0.158
10	H	0.172
11	H	0.158

	x	y	z
x	4.789	-0.007	0.000
y	-0.007	5.368	0.000
z	0.000	0.000	4.823

<r²>	127.878
(<r²>)^1/2	11.308

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

using model chemistry: B3PW91/6-31G*

States and conformations

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