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	hartrees
Energy at 0K	-317.384120
Energy at 298.15K
HF Energy	-317.074071
Nuclear repulsion energy	189.227451

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	3136	3136	32.59	43.54	0.73	0.84
2	A	3084	3084	7.69	215.69	0.00	0.01
3	A	3074	3074	1.55	37.98	0.66	0.79
4	A	1535	1535	1.15	13.54	0.72	0.84
5	A	1479	1479	6.02	8.33	0.75	0.86
6	A	1459	1459	10.73	1.77	0.62	0.77
7	A	1327	1327	0.40	21.39	0.70	0.83
8	A	1263	1263	0.75	6.65	0.65	0.79
9	A	1142	1142	24.46	1.27	0.75	0.86
10	A	1031	1031	35.46	4.62	0.68	0.81
11	A	890	890	0.00	10.13	0.12	0.22
12	A	544	544	3.00	0.55	0.67	0.80
13	A	248	248	3.19	0.18	0.24	0.39
14	A	86	86	2.76	0.02	0.64	0.78
15	B	3141	3141	36.65	12.88	0.75	0.86
16	B	3123	3123	11.95	92.60	0.75	0.86
17	B	3078	3078	65.81	37.22	0.75	0.86
18	B	1538	1538	4.08	0.01	0.75	0.86
19	B	1428	1428	12.96	2.07	0.75	0.86
20	B	1407	1407	0.78	0.29	0.75	0.86
21	B	1279	1279	7.36	0.79	0.75	0.86
22	B	1139	1139	25.35	0.50	0.75	0.86
23	B	1112	1112	75.13	3.63	0.75	0.86
24	B	980	980	18.26	3.53	0.75	0.86
25	B	787	787	1.48	0.72	0.75	0.86
26	B	416	416	6.21	0.22	0.75	0.86
27	B	193	193	9.42	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.994
C2	0.000	1.253	0.141
C3	0.000	-1.253	0.141
F4	1.146	1.276	-0.633
F5	-1.146	-1.276	-0.633
H6	0.883	-0.005	1.638
H7	-0.883	0.005	1.638
H8	-0.864	1.259	-0.528
H9	-0.017	2.156	0.757
H10	0.864	-1.259	-0.528
H11	0.017	-2.156	0.757

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5160	1.5160	2.3635	2.3635	1.0934	1.0934	2.1555	2.1686	2.1555	2.1686
C2	1.5160		2.5062	1.3827	2.8819	2.1460	2.1404	1.0922	1.0929	2.7391	3.4639
C3	1.5160	2.5062		2.8819	1.3827	2.1404	2.1460	2.7391	3.4639	1.0922	1.0929
F4	2.3635	1.3827	2.8819		3.4297	2.6201	3.3000	2.0126	2.0145	2.5522	3.8700
F5	2.3635	2.8819	1.3827	3.4297		3.3000	2.6201	2.5522	3.8700	2.0126	2.0145
H6	1.0934	2.1460	2.1404	2.6201	3.3000		1.7667	3.0563	2.5011	2.5029	2.4804
H7	1.0934	2.1404	2.1460	3.3000	2.6201	1.7667		2.5029	2.4804	3.0563	2.5011
H8	2.1555	1.0922	2.7391	2.0126	2.5522	3.0563	2.5029		1.7807	3.0532	3.7529
H9	2.1686	1.0929	3.4639	2.0145	3.8700	2.5011	2.4804	1.7807		3.7529	4.3113
H10	2.1555	2.7391	1.0922	2.5522	2.0126	2.5029	3.0563	3.0532	3.7529		1.7807
H11	2.1686	3.4639	1.0929	3.8700	2.0145	2.4804	2.5011	3.7529	4.3113	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.158	C1	C2	H8	110.412
C1	C2	H9	111.423	C1	C3	F5	109.158
C1	C3	H10	110.412	C1	C3	H11	111.423
C2	C1	C3	111.497	C2	C1	H6	109.592
C2	C1	H7	109.149	C3	C1	H6	109.149
C3	C1	H7	109.592	F4	C2	H8	108.249
F4	C2	H9	108.361	F5	C3	H10	108.249
F5	C3	H11	108.361	H6	C1	H7	107.786
H8	C2	H9	109.159	H10	C3	H11	109.159

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.273
2	C	-0.034
3	C	-0.034
4	F	-0.196
5	F	-0.196
6	H	0.125
7	H	0.125
8	H	0.128
9	H	0.114
10	H	0.128
11	H	0.114

	x	y	z
x	5.002	0.026	0.000
y	0.026	5.635	0.000
z	0.000	0.000	5.042

<r²>	126.266
(<r²>)^1/2	11.237

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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