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	hartrees
Energy at 0K	-317.503276
Energy at 298.15K
HF Energy	-317.503276
Nuclear repulsion energy	187.606093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3006	35.36
2	A	3060	2953	5.44
3	A	3048	2941	3.68
4	A	1480	1428	0.74
5	A	1427	1377	15.03
6	A	1421	1371	5.50
7	A	1302	1256	0.44
8	A	1232	1189	0.63
9	A	1121	1082	26.38
10	A	1014	979	40.27
11	A	886	855	0.11
12	A	529	511	3.30
13	A	239	231	3.44
14	A	89	86	3.35
15	B	3119	3009	33.51
16	B	3101	2992	15.26
17	B	3053	2946	68.77
18	B	1483	1431	4.23
19	B	1406	1356	11.91
20	B	1372	1324	4.60
21	B	1246	1203	7.14
22	B	1119	1079	10.08
23	B	1098	1059	107.76
24	B	965	931	24.07
25	B	776	749	1.97
26	B	414	400	6.94
27	B	178	172	9.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.972
C2	0.000	1.260	0.133
C3	0.000	-1.260	0.133
F4	1.173	1.327	-0.615
F5	-1.173	-1.327	-0.615
H6	0.888	-0.005	1.626
H7	-0.888	0.005	1.626
H8	-0.850	1.259	-0.569
H9	-0.054	2.162	0.764
H10	0.850	-1.259	-0.569
H11	0.054	-2.162	0.764

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5143	1.5143	2.3778	2.3778	1.1034	1.1034	2.1641	2.1731	2.1641	2.1731
C2	1.5143		2.5208	1.3926	2.9373	2.1496	2.1439	1.1021	1.1024	2.7503	3.4810
C3	1.5143	2.5208		2.9373	1.3926	2.1439	2.1496	2.7503	3.4810	1.1021	1.1024
F4	2.3778	1.3926	2.9373		3.5418	2.6223	3.3195	2.0243	2.0260	2.6066	3.9152
F5	2.3778	2.9373	1.3926	3.5418		3.3195	2.6223	2.6066	3.9152	2.0243	2.0260
H6	1.1034	2.1496	2.1439	2.6223	3.3195		1.7770	3.0724	2.5155	2.5289	2.4689
H7	1.1034	2.1439	2.1496	3.3195	2.6223	1.7770		2.5289	2.4689	3.0724	2.5155
H8	2.1641	1.1021	2.7503	2.0243	2.6066	3.0724	2.5289		1.7965	3.0383	3.7819
H9	2.1731	1.1024	3.4810	2.0260	3.9152	2.5155	2.4689	1.7965		3.7819	4.3263
H10	2.1641	2.7503	1.1021	2.6066	2.0243	2.5289	3.0724	3.0383	3.7819		1.7965
H11	2.1731	3.4810	1.1024	3.9152	2.0260	2.4689	2.5155	3.7819	4.3263	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.701	C1	C2	H8	110.626
C1	C2	H9	111.323	C1	C3	F5	109.701
C1	C3	H10	110.626	C1	C3	H11	111.323
C2	C1	C3	112.682	C2	C1	H6	109.409
C2	C1	H7	108.963	C3	C1	H6	108.963
C3	C1	H7	109.409	F4	C2	H8	107.909
F4	C2	H9	108.025	F5	C3	H10	107.909
F5	C3	H11	108.025	H6	C1	H7	107.268
H8	C2	H9	109.158	H10	C3	H11	109.158

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.152
2	C	0.197
3	C	0.197
4	F	-0.257
5	F	-0.257
6	H	0.049
7	H	0.049
8	H	0.049
9	H	0.038
10	H	0.049
11	H	0.038

	x	y	z
x	4.891	-0.048	0.000
y	-0.048	5.550	0.000
z	0.000	0.000	4.965

<r²>	129.462
(<r²>)^1/2	11.378

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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