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	hartrees
Energy at 0K	-317.656814
Energy at 298.15K
HF Energy	-317.656814
Nuclear repulsion energy	187.701130

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	3133	2989	28.84	45.69	0.71	0.83
2	A	3079	2938	3.55	271.02	0.01	0.02
3	A	3064	2923	4.46	64.69	0.29	0.44
4	A	1518	1448	0.75	12.11	0.72	0.84
5	A	1457	1390	12.10	6.00	0.73	0.84
6	A	1445	1379	6.53	1.85	0.47	0.64
7	A	1325	1264	0.75	19.05	0.71	0.83
8	A	1255	1197	0.53	7.12	0.65	0.79
9	A	1135	1082	22.15	1.89	0.73	0.85
10	A	1017	971	49.16	4.53	0.72	0.83
11	A	882	842	0.08	8.66	0.12	0.21
12	A	538	513	3.49	0.68	0.73	0.84
13	A	244	232	4.21	0.38	0.22	0.35
14	A	85	81	4.43	0.05	0.73	0.84
15	B	3134	2990	24.78	31.06	0.75	0.86
16	B	3111	2968	18.74	84.81	0.75	0.86
17	B	3075	2934	57.15	41.30	0.75	0.86
18	B	1518	1448	6.04	0.02	0.75	0.86
19	B	1425	1360	12.82	0.97	0.75	0.86
20	B	1400	1336	3.31	1.13	0.75	0.86
21	B	1273	1215	5.46	1.19	0.75	0.86
22	B	1130	1078	13.68	0.76	0.75	0.86
23	B	1097	1047	119.31	3.22	0.75	0.86
24	B	971	926	30.68	3.11	0.75	0.86
25	B	788	752	2.53	0.97	0.75	0.86
26	B	420	401	8.19	0.44	0.75	0.86
27	B	178	170	10.21	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.957
C2	0.000	1.263	0.129
C3	0.000	-1.263	0.129
F4	1.179	1.352	-0.604
F5	-1.179	-1.352	-0.604
H6	0.880	-0.007	1.605
H7	-0.880	0.007	1.605
H8	-0.830	1.273	-0.579
H9	-0.059	2.148	0.766
H10	0.830	-1.273	-0.579
H11	0.059	-2.148	0.766

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5100	1.5100	2.3773	2.3773	1.0935	1.0935	2.1603	2.1574	2.1603	2.1574
C2	1.5100		2.5262	1.3908	2.9603	2.1370	2.1285	1.0913	1.0917	2.7607	3.4706
C3	1.5100	2.5262		2.9603	1.3908	2.1285	2.1370	2.7607	3.4706	1.0913	1.0917
F4	2.3773	1.3908	2.9603		3.5866	2.6106	3.3055	2.0107	2.0104	2.6476	3.9215
F5	2.3773	2.9603	1.3908	3.5866		3.3055	2.6106	2.6476	3.9215	2.0107	2.0104
H6	1.0935	2.1370	2.1285	2.6106	3.3055		1.7610	3.0552	2.4965	2.5244	2.4419
H7	1.0935	2.1285	2.1370	3.3055	2.6106	1.7610		2.5244	2.4419	3.0552	2.4965
H8	2.1603	1.0913	2.7607	2.0107	2.6476	3.0552	2.5244		1.7801	3.0395	3.7817
H9	2.1574	1.0917	3.4706	2.0104	3.9215	2.4965	2.4419	1.7801		3.7817	4.2979
H10	2.1603	2.7607	1.0913	2.6476	2.0107	2.5244	3.0552	3.0395	3.7817		1.7801
H11	2.1574	3.4706	1.0917	3.9215	2.0104	2.4419	2.4965	3.7817	4.2979	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.009	C1	C2	H8	111.278
C1	C2	H9	111.021	C1	C3	F5	110.009
C1	C3	H10	111.278	C1	C3	H11	111.021
C2	C1	C3	113.545	C2	C1	H6	109.296
C2	C1	H7	108.625	C3	C1	H6	108.625
C3	C1	H7	109.296	F4	C2	H8	107.596
F4	C2	H9	107.543	F5	C3	H10	107.596
F5	C3	H11	107.543	H6	C1	H7	107.268
H8	C2	H9	109.262	H10	C3	H11	109.262

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

using model chemistry: mPW1PW91/TZVP

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	-0.229
2	C	-0.006
3	C	-0.006
4	F	-0.247
5	F	-0.247
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.118
10	H	0.125
11	H	0.118

	x	y	z
x	5.265	-0.001	0.000
y	-0.001	5.819	0.000
z	0.000	0.000	5.283

<r²>	130.686
(<r²>)^1/2	11.432

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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