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	hartrees
Energy at 0K	-317.644023
Energy at 298.15K
HF Energy	-317.644023
Nuclear repulsion energy	184.961003

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	3017	3000	27.34	42.76	0.74	0.85
2	A	2970	2953	5.05	283.11	0.02	0.03
3	A	2946	2930	6.64	90.60	0.17	0.29
4	A	1472	1464	0.40	8.64	0.73	0.85
5	A	1421	1413	7.35	4.31	0.75	0.86
6	A	1379	1372	6.66	1.03	0.16	0.28
7	A	1270	1263	0.53	10.82	0.63	0.77
8	A	1199	1192	0.70	4.41	0.65	0.79
9	A	1077	1072	9.32	1.12	0.75	0.86
10	A	929	924	59.18	4.96	0.67	0.80
11	A	829	825	0.46	10.67	0.06	0.12
12	A	512	509	3.08	0.71	0.65	0.79
13	A	236	235	4.30	0.42	0.20	0.33
14	A	81	80	4.24	0.15	0.73	0.84
15	B	3017	3001	22.24	45.39	0.75	0.86
16	B	2984	2967	35.90	63.60	0.75	0.86
17	B	2964	2948	43.02	48.17	0.75	0.86
18	B	1470	1462	4.65	0.18	0.75	0.86
19	B	1354	1346	8.87	0.64	0.75	0.86
20	B	1349	1342	0.18	0.10	0.75	0.86
21	B	1210	1204	4.26	0.82	0.75	0.86
22	B	1075	1069	11.30	0.57	0.75	0.86
23	B	1007	1002	78.28	2.19	0.75	0.86
24	B	913	908	65.51	3.49	0.75	0.86
25	B	754	750	5.44	1.15	0.75	0.86
26	B	401	399	8.23	0.36	0.75	0.86
27	B	166	165	9.57	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.279	0.131
C3	0.000	-1.279	0.131
F4	1.212	1.376	-0.606
F5	-1.212	-1.376	-0.606
H6	0.885	-0.008	1.616
H7	-0.885	0.008	1.616
H8	-0.819	1.292	-0.598
H9	-0.058	2.171	0.767
H10	0.819	-1.292	-0.598
H11	0.058	-2.171	0.767

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5256	1.5256	2.4131	2.4131	1.1000	1.1000	2.1856	2.1801	2.1856	2.1801
C2	1.5256		2.5577	1.4219	3.0097	2.1553	2.1455	1.0965	1.0971	2.7953	3.5082
C3	1.5256	2.5577		3.0097	1.4219	2.1455	2.1553	2.7953	3.5082	1.0965	1.0971
F4	2.4131	1.4219	3.0097		3.6666	2.6384	3.3475	2.0326	2.0327	2.6968	3.9743
F5	2.4131	3.0097	1.4219	3.6666		3.3475	2.6384	2.6968	3.9743	2.0326	2.0327
H6	1.1000	2.1553	2.1455	2.6384	3.3475		1.7699	3.0817	2.5211	2.5604	2.4658
H7	1.1000	2.1455	2.1553	3.3475	2.6384	1.7699		2.5604	2.4658	3.0817	2.5211
H8	2.1856	1.0965	2.7953	2.0326	2.6968	3.0817	2.5604		1.7931	3.0600	3.8243
H9	2.1801	1.0971	3.5082	2.0327	3.9743	2.5211	2.4658	1.7931		3.8243	4.3427
H10	2.1856	2.7953	1.0965	2.6968	2.0326	2.5604	3.0817	3.0600	3.8243		1.7931
H11	2.1801	3.5082	1.0971	3.9743	2.0327	2.4658	2.5211	3.8243	4.3427	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.861	C1	C2	H8	111.890
C1	C2	H9	111.406	C1	C3	F5	109.861
C1	C3	H10	111.890	C1	C3	H11	111.406
C2	C1	C3	113.918	C2	C1	H6	109.275
C2	C1	H7	108.517	C3	C1	H6	108.517
C3	C1	H7	109.275	F4	C2	H8	106.919
F4	C2	H9	106.887	F5	C3	H10	106.919
F5	C3	H11	106.887	H6	C1	H7	107.124
H8	C2	H9	109.655	H10	C3	H11	109.655

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.237
2	C	0.063
3	C	0.063
4	F	-0.423
5	F	-0.423
6	H	0.161
7	H	0.161
8	H	0.166
9	H	0.151
10	H	0.166
11	H	0.151

	x	y	z
x	6.140	0.104	0.000
y	0.104	6.822	0.000
z	0.000	0.000	6.125

<r²>	134.798
(<r²>)^1/2	11.610

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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