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	hartrees
Energy at 0K	-315.985365
Energy at 298.15K
HF Energy	-315.985365
Nuclear repulsion energy	189.778488

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	3260	2952	46.88	43.35	0.75	0.86
2	A	3209	2906	6.71	200.74	0.01	0.02
3	A	3178	2877	10.68	56.24	0.36	0.53
4	A	1646	1491	0.55	12.17	0.74	0.85
5	A	1585	1436	11.03	7.21	0.70	0.82
6	A	1572	1423	9.39	2.12	0.55	0.71
7	A	1420	1285	1.27	19.64	0.70	0.82
8	A	1352	1224	1.05	5.64	0.61	0.76
9	A	1231	1115	33.70	1.74	0.74	0.85
10	A	1110	1005	42.28	4.33	0.68	0.81
11	A	922	834	0.01	12.40	0.12	0.22
12	A	578	524	4.08	0.48	0.67	0.80
13	A	260	235	3.86	0.18	0.17	0.28
14	A	90	81	3.88	0.00	0.58	0.74
15	B	3261	2953	48.40	33.84	0.75	0.86
16	B	3224	2919	43.65	65.08	0.75	0.86
17	B	3203	2900	64.19	54.40	0.75	0.86
18	B	1648	1492	2.40	0.00	0.75	0.86
19	B	1551	1404	19.47	0.62	0.75	0.86
20	B	1514	1371	2.55	0.50	0.75	0.86
21	B	1375	1245	8.13	0.52	0.75	0.86
22	B	1222	1106	73.85	0.73	0.75	0.86
23	B	1191	1078	68.45	4.33	0.75	0.86
24	B	1041	943	18.90	3.39	0.75	0.86
25	B	844	764	3.58	1.07	0.75	0.86
26	B	443	401	8.06	0.19	0.75	0.86
27	B	201	182	10.71	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.975
C2	0.000	1.262	0.134
C3	0.000	-1.262	0.134
F4	1.136	1.309	-0.618
F5	-1.136	-1.309	-0.618
H6	0.878	-0.006	1.616
H7	-0.878	0.006	1.616
H8	-0.850	1.281	-0.538
H9	-0.024	2.146	0.761
H10	0.850	-1.281	-0.538
H11	0.024	-2.146	0.761

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5163	1.5163	2.3538	2.3538	1.0869	1.0869	2.1562	2.1572	2.1562	2.1572
C2	1.5163		2.5240	1.3632	2.9094	2.1384	2.1318	1.0831	1.0842	2.7640	3.4656
C3	1.5163	2.5240		2.9094	1.3632	2.1318	2.1384	2.7640	3.4656	1.0831	1.0842
F4	2.3538	1.3632	2.9094		3.4658	2.6049	3.2778	1.9873	1.9874	2.6067	3.8827
F5	2.3538	2.9094	1.3632	3.4658		3.2778	2.6049	2.6067	3.8827	1.9873	1.9874
H6	1.0869	2.1384	2.1318	2.6049	3.2778		1.7553	3.0455	2.4852	2.5028	2.4582
H7	1.0869	2.1318	2.1384	3.2778	2.6049	1.7553		2.5028	2.4582	3.0455	2.4852
H8	2.1562	1.0831	2.7640	1.9873	2.6067	3.0455	2.5028		1.7649	3.0743	3.7678
H9	2.1572	1.0842	3.4656	1.9874	3.8827	2.4852	2.4582	1.7649		3.7678	4.2932
H10	2.1562	2.7640	1.0831	2.6067	1.9873	2.5028	3.0455	3.0743	3.7678		1.7649
H11	2.1572	3.4656	1.0842	3.8827	1.9874	2.4582	2.4852	3.7678	4.2932	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.543	C1	C2	H8	110.994
C1	C2	H9	111.009	C1	C3	F5	109.543
C1	C3	H10	110.994	C1	C3	H11	111.009
C2	C1	C3	112.667	C2	C1	H6	109.347
C2	C1	H7	108.833	C3	C1	H6	108.833
C3	C1	H7	109.347	F4	C2	H8	108.109
F4	C2	H9	108.050	F5	C3	H10	108.109
F5	C3	H11	108.050	H6	C1	H7	107.693
H8	C2	H9	109.043	H10	C3	H11	109.043

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

using model chemistry: HF/6-31G(2df,p)

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	-0.316
2	C	0.045
3	C	0.045
4	F	-0.296
5	F	-0.296
6	H	0.140
7	H	0.140
8	H	0.141
9	H	0.128
10	H	0.141
11	H	0.128

	x	y	z
x	4.765	0.010	0.000
y	0.010	5.339	0.000
z	0.000	0.000	4.816

<r²>	127.022
(<r²>)^1/2	11.270

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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