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	hartrees
Energy at 0K	-317.330194
Energy at 298.15K
HF Energy	-317.072607
Nuclear repulsion energy	187.737915

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	3141	3008	35.01	56.32	0.73	0.85
2	A	3083	2952	4.31	257.67	0.00	0.01
3	A	3066	2937	6.52	49.28	0.52	0.68
4	A	1501	1437	0.64	14.40	0.74	0.85
5	A	1448	1386	11.31	9.05	0.70	0.82
6	A	1438	1377	9.01	1.80	0.40	0.58
7	A	1313	1257	0.24	20.68	0.70	0.82
8	A	1242	1190	1.09	8.20	0.70	0.82
9	A	1128	1080	21.70	2.14	0.73	0.84
10	A	1014	971	42.25	4.95	0.75	0.86
11	A	890	852	0.34	9.35	0.12	0.21
12	A	535	512	3.68	0.67	0.68	0.81
13	A	246	236	3.47	0.24	0.27	0.43
14	A	89	85	3.41	0.02	0.50	0.67
15	B	3142	3009	34.81	34.35	0.75	0.86
16	B	3119	2987	19.23	94.75	0.75	0.86
17	B	3078	2948	66.94	44.87	0.75	0.86
18	B	1505	1441	3.20	0.01	0.75	0.86
19	B	1421	1360	12.34	0.86	0.75	0.86
20	B	1390	1331	4.65	0.86	0.75	0.86
21	B	1257	1204	7.81	0.97	0.75	0.86
22	B	1130	1082	10.39	1.16	0.75	0.86
23	B	1097	1051	94.41	3.49	0.75	0.86
24	B	970	929	28.53	3.54	0.75	0.86
25	B	784	751	3.11	0.87	0.75	0.86
26	B	417	399	7.20	0.33	0.75	0.86
27	B	189	181	10.63	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.984
C2	0.000	1.258	0.135
C3	0.000	-1.258	0.135
F4	1.174	1.304	-0.622
F5	-1.174	-1.304	-0.622
H6	0.890	-0.004	1.634
H7	-0.890	0.004	1.634
H8	-0.852	1.253	-0.561
H9	-0.040	2.165	0.758
H10	0.852	-1.253	-0.561
H11	0.040	-2.165	0.758

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5170	1.5170	2.3776	2.3776	1.1027	1.1027	2.1643	2.1768	2.1643	2.1768
C2	1.5170		2.5154	1.3972	2.9173	2.1520	2.1473	1.1006	1.1010	2.7418	3.4788
C3	1.5170	2.5154		2.9173	1.3972	2.1473	2.1520	2.7418	3.4788	1.1006	1.1010
F4	2.3776	1.3972	2.9173		3.5081	2.6229	3.3222	2.0270	2.0291	2.5780	3.9011
F5	2.3776	2.9173	1.3972	3.5081		3.3222	2.6229	2.5780	3.9011	2.0270	2.0291
H6	1.1027	2.1520	2.1473	2.6229	3.3222		1.7803	3.0721	2.5171	2.5267	2.4818
H7	1.1027	2.1473	2.1520	3.3222	2.6229	1.7803		2.5267	2.4818	3.0721	2.5171
H8	2.1643	1.1006	2.7418	2.0270	2.5780	3.0721	2.5267		1.7976	3.0312	3.7710
H9	2.1768	1.1010	3.4788	2.0291	3.9011	2.5171	2.4818	1.7976		3.7710	4.3301
H10	2.1643	2.7418	1.1006	2.5780	2.0270	2.5267	3.0721	3.0312	3.7710		1.7976
H11	2.1768	3.4788	1.1010	3.9011	2.0291	2.4818	2.5171	3.7710	4.3301	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.280	C1	C2	H8	110.538
C1	C2	H9	111.512	C1	C3	F5	109.280
C1	C3	H10	110.538	C1	C3	H11	111.512
C2	C1	C3	112.007	C2	C1	H6	109.451
C2	C1	H7	109.085	C3	C1	H6	109.085
C3	C1	H7	109.451	F4	C2	H8	107.895
F4	C2	H9	108.042	F5	C3	H10	107.895
F5	C3	H11	108.042	H6	C1	H7	107.663
H8	C2	H9	109.471	H10	C3	H11	109.471

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.115
2	C	0.239
3	C	0.239
4	F	-0.270
5	F	-0.270
6	H	0.032
7	H	0.032
8	H	0.034
9	H	0.023
10	H	0.034
11	H	0.023

	x	y	z
x	4.878	-0.043	0.000
y	-0.043	5.464	0.000
z	0.000	0.000	4.925

<r²>	128.849
(<r²>)^1/2	11.351

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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