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	hartrees
Energy at 0K	-317.490400
Energy at 298.15K
HF Energy	-317.490400
Nuclear repulsion energy	188.264529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2989	39.71
2	A	3067	2939	8.59
3	A	3057	2930	1.13
4	A	1524	1460	1.11
5	A	1469	1408	8.79
6	A	1447	1386	11.35
7	A	1318	1263	0.17
8	A	1252	1200	0.36
9	A	1135	1088	27.00
10	A	1030	987	35.68
11	A	885	848	0.01
12	A	543	520	3.26
13	A	241	231	3.40
14	A	89	85	2.92
15	B	3124	2994	41.52
16	B	3107	2978	13.32
17	B	3059	2932	76.55
18	B	1527	1464	4.13
19	B	1421	1362	13.46
20	B	1397	1338	3.47
21	B	1265	1213	6.36
22	B	1134	1087	34.23
23	B	1111	1065	76.93
24	B	978	937	17.68
25	B	783	751	1.22
26	B	416	398	6.52
27	B	187	179	10.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.985
C2	0.000	1.260	0.143
C3	0.000	-1.260	0.143
F4	1.153	1.301	-0.632
F5	-1.153	-1.301	-0.632
H6	0.883	-0.006	1.635
H7	-0.883	0.006	1.635
H8	-0.865	1.271	-0.529
H9	-0.025	2.157	0.772
H10	0.865	-1.271	-0.529
H11	0.025	-2.157	0.772

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5157	1.5157	2.3747	2.3747	1.0966	1.0966	2.1583	2.1679	2.1583	2.1679
C2	1.5157		2.5198	1.3897	2.9138	2.1469	2.1402	1.0954	1.0963	2.7582	3.4747
C3	1.5157	2.5198		2.9138	1.3897	2.1402	2.1469	2.7582	3.4747	1.0954	1.0963
F4	2.3747	1.3897	2.9138		3.4771	2.6310	3.3115	2.0206	2.0227	2.5910	3.8995
F5	2.3747	2.9138	1.3897	3.4771		3.3115	2.6310	2.5910	3.8995	2.0206	2.0227
H6	1.0966	2.1469	2.1402	2.6310	3.3115		1.7668	3.0614	2.4997	2.5073	2.4720
H7	1.0966	2.1402	2.1469	3.3115	2.6310	1.7668		2.5073	2.4720	3.0614	2.4997
H8	2.1583	1.0954	2.7582	2.0206	2.5910	3.0614	2.5073		1.7842	3.0756	3.7737
H9	2.1679	1.0963	3.4747	2.0227	3.8995	2.4997	2.4720	1.7842		3.7737	4.3147
H10	2.1583	2.7582	1.0954	2.5910	2.0206	2.5073	3.0614	3.0756	3.7737		1.7842
H11	2.1679	3.4747	1.0963	3.8995	2.0227	2.4720	2.4997	3.7737	4.3147	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.566	C1	C2	H8	110.471
C1	C2	H9	111.181	C1	C3	F5	109.566
C1	C3	H10	110.471	C1	C3	H11	111.181
C2	C1	C3	112.453	C2	C1	H6	109.496
C2	C1	H7	108.969	C3	C1	H6	108.969
C3	C1	H7	109.496	F4	C2	H8	108.219
F4	C2	H9	108.330	F5	C3	H10	108.219
F5	C3	H11	108.330	H6	C1	H7	107.325
H8	C2	H9	108.998	H10	C3	H11	108.998

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	-0.322
2	C	0.091
3	C	0.091
4	F	-0.324
5	F	-0.324
6	H	0.141
7	H	0.141
8	H	0.134
9	H	0.118
10	H	0.134
11	H	0.118

	x	y	z
x	4.847	-0.009	0.000
y	-0.009	5.445	0.000
z	0.000	0.000	4.886

<r²>	127.831
(<r²>)^1/2	11.306

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)