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	hartrees
Energy at 0K	-317.505776
Energy at 298.15K
HF Energy	-317.178584
Nuclear repulsion energy	187.723478

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	3134	3134	23.05	42.02	0.73	0.84
2	A	3079	3079	4.41	255.02	0.01	0.03
3	A	3053	3053	6.61	85.35	0.15	0.26
4	A	1530	1530	0.46	7.55	0.74	0.85
5	A	1471	1471	8.30	4.11	0.73	0.85
6	A	1440	1440	7.16	1.02	0.07	0.12
7	A	1322	1322	1.00	10.39	0.63	0.77
8	A	1251	1251	0.73	3.81	0.57	0.73
9	A	1129	1129	16.87	1.39	0.75	0.86
10	A	1001	1001	53.70	4.51	0.63	0.77
11	A	878	878	0.21	11.11	0.06	0.12
12	A	536	536	3.19	0.58	0.63	0.78
13	A	246	246	4.52	0.33	0.19	0.31
14	A	84	84	4.27	0.11	0.73	0.84
15	B	3134	3134	20.51	39.12	0.75	0.86
16	B	3101	3101	25.42	60.58	0.75	0.86
17	B	3075	3075	47.49	39.01	0.75	0.86
18	B	1528	1528	5.13	0.13	0.75	0.86
19	B	1419	1419	10.16	0.10	0.75	0.86
20	B	1401	1401	1.21	0.40	0.75	0.86
21	B	1267	1267	6.20	0.53	0.75	0.86
22	B	1128	1128	11.23	0.80	0.75	0.86
23	B	1080	1080	105.57	2.96	0.75	0.86
24	B	965	965	39.09	2.77	0.75	0.86
25	B	787	787	3.24	0.86	0.75	0.86
26	B	418	418	8.31	0.30	0.75	0.86
27	B	181	181	10.37	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.966
C2	0.000	1.261	0.130
C3	0.000	-1.261	0.130
F4	1.184	1.332	-0.607
F5	-1.184	-1.332	-0.607
H6	0.881	-0.006	1.611
H7	-0.881	0.006	1.611
H8	-0.825	1.270	-0.580
H9	-0.046	2.152	0.755
H10	0.825	-1.270	-0.580
H11	0.046	-2.152	0.755

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5128	1.5128	2.3774	2.3774	1.0917	1.0917	2.1643	2.1625	2.1643	2.1625
C2	1.5128		2.5221	1.3967	2.9448	2.1387	2.1316	1.0885	1.0889	2.7556	3.4698
C3	1.5128	2.5221		2.9448	1.3967	2.1316	2.1387	2.7556	3.4698	1.0885	1.0889
F4	2.3774	1.3967	2.9448		3.5651	2.6086	3.3081	2.0100	2.0102	2.6277	3.9102
F5	2.3774	2.9448	1.3967	3.5651		3.3081	2.6086	2.6277	3.9102	2.0100	2.0102
H6	1.0917	2.1387	2.1316	2.6086	3.3081		1.7613	3.0560	2.4996	2.5304	2.4562
H7	1.0917	2.1316	2.1387	3.3081	2.6086	1.7613		2.5304	2.4562	3.0560	2.4996
H8	2.1643	1.0885	2.7556	2.0100	2.6277	3.0560	2.5304		1.7790	3.0294	3.7752
H9	2.1625	1.0889	3.4698	2.0102	3.9102	2.4996	2.4562	1.7790		3.7752	4.3044
H10	2.1643	2.7556	1.0885	2.6277	2.0100	2.5304	3.0560	3.0294	3.7752		1.7790
H11	2.1625	3.4698	1.0889	3.9102	2.0102	2.4562	2.4996	3.7752	4.3044	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.527	C1	C2	H8	111.567
C1	C2	H9	111.398	C1	C3	F5	109.527
C1	C3	H10	111.567	C1	C3	H11	111.398
C2	C1	C3	112.939	C2	C1	H6	109.334
C2	C1	H7	108.777	C3	C1	H6	108.777
C3	C1	H7	109.334	F4	C2	H8	107.305
F4	C2	H9	107.291	F5	C3	H10	107.305
F5	C3	H11	107.291	H6	C1	H7	107.537
H8	C2	H9	109.576	H10	C3	H11	109.576

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

using model chemistry: B2PLYP/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	-0.210
2	C	0.100
3	C	0.100
4	F	-0.465
5	F	-0.465
6	H	0.159
7	H	0.159
8	H	0.165
9	H	0.146
10	H	0.165
11	H	0.146

	x	y	z
x	5.751	0.068	0.000
y	0.068	6.332	0.000
z	0.000	0.000	5.739

<r²>	130.358
(<r²>)^1/2	11.417

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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